module module_isrpia
use module_data_isrpia
CONTAINS
!=======================================================================
!
! *** This module calculates the thermodynamic equilibrium based on
! ISORROPIA
! *** Modified to make it WRF compatible by Rainer Schmitz, 23.12.2007
! *** AireChile, Department of Geophysics, University of Chile
!
!
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ISOROPIA
! *** THIS SUBROUTINE IS THE MASTER ROUTINE FOR THE ISORROPIA
! THERMODYNAMIC EQUILIBRIUM AEROSOL MODEL (VERSION 1.1 and above)
!
! ======================== ARGUMENTS / USAGE ===========================
!
! INPUT:
! 1. [WI]
! DOUBLE PRECISION array of length [5].
! Concentrations, expressed in moles/m3. Depending on the type of
! problem solved (specified in CNTRL(1)), WI contains either
! GAS+AEROSOL or AEROSOL only concentratios.
! WI(1) - sodium
! WI(2) - sulfate
! WI(3) - ammonium
! WI(4) - nitrate
! WI(5) - chloride
!
! 2. [RHI]
! DOUBLE PRECISION variable.
! Ambient relative humidity expressed on a (0,1) scale.
!
! 3. [TEMPI]
! DOUBLE PRECISION variable.
! Ambient temperature expressed in Kelvins.
!
! 4. [CNTRL]
! DOUBLE PRECISION array of length [2].
! Parameters that control the type of problem solved.
!
! CNTRL(1): Defines the type of problem solved.
! 0 - Forward problem is solved. In this case, array WI contains
! GAS and AEROSOL concentrations together.
! 1 - Reverse problem is solved. In this case, array WI contains
! AEROSOL concentrations only.
!
! CNTRL(2): Defines the state of the aerosol
! 0 - The aerosol can have both solid+liquid phases (deliquescent)
! 1 - The aerosol is in only liquid state (metastable aerosol)
!
! OUTPUT:
! 1. [WT]
! DOUBLE PRECISION array of length [5].
! Total concentrations (GAS+AEROSOL) of species, expressed in moles/m3.
! If the foreward probelm is solved (CNTRL(1)=0), array WT is
! identical to array WI.
! WT(1) - total sodium
! WT(2) - total sulfate
! WT(3) - total ammonium
! WT(4) - total nitrate
! WT(5) - total chloride
!
! 2. [GAS]
! DOUBLE PRECISION array of length [03].
! Gaseous species concentrations, expressed in moles/m3.
! GAS(1) - NH3
! GAS(2) - HNO3
! GAS(3) - HCl
!
! 3. [AERLIQ]
! DOUBLE PRECISION array of length [11].
! Liquid aerosol species concentrations, expressed in moles/m3.
! AERLIQ(01) - H+(aq)
! AERLIQ(02) - Na+(aq)
! AERLIQ(03) - NH4+(aq)
! AERLIQ(04) - Cl-(aq)
! AERLIQ(05) - SO4--(aq)
! AERLIQ(06) - HSO4-(aq)
! AERLIQ(07) - NO3-(aq)
! AERLIQ(08) - H2O
! AERLIQ(09) - NH3(aq) (undissociated)
! AERLIQ(10) - HNCl(aq) (undissociated)
! AERLIQ(11) - HNO3(aq) (undissociated)
! AERLIQ(12) - OH-(aq)
!
! 4. [AERSLD]
! DOUBLE PRECISION array of length [09].
! Solid aerosol species concentrations, expressed in moles/m3.
! AERSLD(01) - NaNO3(s)
! AERSLD(02) - NH4NO3(s)
! AERSLD(03) - NaCl(s)
! AERSLD(04) - NH4Cl(s)
! AERSLD(05) - Na2SO4(s)
! AERSLD(06) - (NH4)2SO4(s)
! AERSLD(07) - NaHSO4(s)
! AERSLD(08) - NH4HSO4(s)
! AERSLD(09) - (NH4)4H(SO4)2(s)
!
! 5. [SCASI]
! CHARACTER*15 variable.
! Returns the subcase which the input corresponds to.
!
! 6. [OTHER]
! DOUBLE PRECISION array of length [6].
! Returns solution information.
!
! OTHER(1): Shows if aerosol water exists.
! 0 - Aerosol is WET
! 1 - Aerosol is DRY
!
! OTHER(2): Aerosol Sulfate ratio, defined as (in moles/m3) :
! (total ammonia + total Na) / (total sulfate)
!
! OTHER(3): Sulfate ratio based on aerosol properties that defines
! a sulfate poor system:
! (aerosol ammonia + aerosol Na) / (aerosol sulfate)
!
! OTHER(4): Aerosol sodium ratio, defined as (in moles/m3) :
! (total Na) / (total sulfate)
!
! OTHER(5): Ionic strength of the aqueous aerosol (if it exists).
!
! OTHER(6): Total number of calls to the activity coefficient
! calculation subroutine.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE ISOROPIA (WI, RHI, TEMPI, CNTRL, &
WT, GAS, AERLIQ, AERSLD, SCASI, OTHER)
implicit none
INTEGER,PARAMETER::NCTRL=2,NOTHER=6
CHARACTER SCASI*15
REAL(KIND=8) WI(NCOMP), WT(NCOMP), RHI, TEMPI, GAS(NGASAQ), &
AERSLD(NSLDS), AERLIQ(NIONS+NGASAQ+2), CNTRL(NCTRL), OTHER(NOTHER)
INTEGER I
!
! *** PROBLEM TYPE (0=FOREWARD, 1=REVERSE) ******************************
!
IPROB = NINT(CNTRL(1))
!
! *** AEROSOL STATE (0=SOLID+LIQUID, 1=METASTABLE) **********************
!
METSTBL = NINT(CNTRL(2))
!
! *** SOLVE FOREWARD PROBLEM ********************************************
!
50 IF (IPROB.EQ.0) THEN
IF (WI(1)+WI(2)+WI(3)+WI(4)+WI(5) .LE. TINY) THEN ! Everything=0
CALL INIT1 (WI, RHI, TEMPI)
ELSE IF (WI(1)+WI(4)+WI(5) .LE. TINY) THEN ! Na,Cl,NO3=0
CALL ISRP1F (WI, RHI, TEMPI)
ELSE IF (WI(1)+WI(5) .LE. TINY) THEN ! Na,Cl=0
CALL ISRP2F (WI, RHI, TEMPI)
ELSE
CALL ISRP3F (WI, RHI, TEMPI)
ENDIF
!
! *** SOLVE REVERSE PROBLEM *********************************************
!
ELSE
IF (WI(1)+WI(2)+WI(3)+WI(4)+WI(5) .LE. TINY) THEN ! Everything=0
CALL INIT1 (WI, RHI, TEMPI)
ELSE IF (WI(1)+WI(4)+WI(5) .LE. TINY) THEN ! Na,Cl,NO3=0
CALL ISRP1R (WI, RHI, TEMPI)
ELSE IF (WI(1)+WI(5) .LE. TINY) THEN ! Na,Cl=0
CALL ISRP2R (WI, RHI, TEMPI)
ELSE
CALL ISRP3R (WI, RHI, TEMPI)
ENDIF
ENDIF
!
! *** ADJUST MASS BALANCE ***********************************************
!
IF (NADJ.EQ.1) CALL ADJUST (WI)
!ccC
!ccC *** IF METASTABLE AND NO WATER - RESOLVE AS NORMAL ********************
!ccC
!cc IF (WATER.LE.TINY .AND. METSTBL.EQ.1) THEN
!cc METSTBL = 0
!cc GOTO 50
!cc ENDIF
!C
! *** SAVE RESULTS TO ARRAYS (units = mole/m3) ****************************
!
GAS(1) = GNH3 ! Gaseous aerosol species
GAS(2) = GHNO3
GAS(3) = GHCL
!
DO 10 I=1,NIONS ! Liquid aerosol species
AERLIQ(I) = MOLAL(I)
10 CONTINUE
DO 20 I=1,NGASAQ
AERLIQ(NIONS+1+I) = GASAQ(I)
20 CONTINUE
AERLIQ(NIONS+1) = WATER*1.0D3/18.0D0
AERLIQ(NIONS+NGASAQ+2) = COH
!
AERSLD(1) = CNANO3 ! Solid aerosol species
AERSLD(2) = CNH4NO3
AERSLD(3) = CNACL
AERSLD(4) = CNH4CL
AERSLD(5) = CNA2SO4
AERSLD(6) = CNH42S4
AERSLD(7) = CNAHSO4
AERSLD(8) = CNH4HS4
AERSLD(9) = CLC
IF(WATER.LE.TINY) THEN ! Dry flag
OTHER(1) = 1.d0
ELSE
OTHER(1) = 0.d0
ENDIF
OTHER(2) = SULRAT ! Other stuff
OTHER(3) = SULRATW
OTHER(4) = SODRAT
OTHER(5) = IONIC
OTHER(6) = ICLACT
SCASI = SCASE
WT(1) = WI(1) ! Total gas+aerosol phase
WT(2) = WI(2)
WT(3) = WI(3)
WT(4) = WI(4)
WT(5) = WI(5)
IF (IPROB.GT.0 .AND. WATER.GT.TINY) THEN
WT(3) = WT(3) + GNH3
WT(4) = WT(4) + GHNO3
WT(5) = WT(5) + GHCL
ENDIF
RETURN
! *** END OF SUBROUTINE ISOROPIA ******************************************
END SUBROUTINE ISOROPIA
!=======================================================================
! *** ISORROPIA CODE
! *** SUBROUTINE SETPARM
! *** THIS SUBROUTINE REDEFINES THE SOLUTION PARAMETERS OF ISORROPIA
!
! ======================== ARGUMENTS / USAGE ===========================
!
! *** NOTE: IF NEGATIVE VALUES ARE GIVEN FOR A PARAMETER, IT IS
! IGNORED AND THE CURRENT VALUE IS USED INSTEAD.
!
! INPUT:
! 1. [WFTYPI]
! INTEGER variable.
! Defines the type of weighting algorithm for the solution in Mutual
! Deliquescence Regions (MDR's):
! 0 - MDR's are assumed dry. This is equivalent to the approach
! used by SEQUILIB.
! 1 - The solution is assumed "half" dry and "half" wet throughout
! the MDR.
! 2 - The solution is a relative-humidity weighted mean of the
! dry and wet solutions (as defined in Nenes et al., 1998)
!
! 2. [IACALCI]
! INTEGER variable.
! Method of activity coefficient calculation:
! 0 - Calculate coefficients during runtime
! 1 - Use precalculated tables
!
! 3. [EPSI]
! DOUBLE PRECITION variable.
! Defines the convergence criterion for all iterative processes
! in ISORROPIA, except those for activity coefficient calculations
! (EPSACTI controls that).
!
! 4. [MAXITI]
! INTEGER variable.
! Defines the maximum number of iterations for all iterative
! processes in ISORROPIA, except for activity coefficient calculations
! (NSWEEPI controls that).
!
! 5. [NSWEEPI]
! INTEGER variable.
! Defines the maximum number of iterations for activity coefficient
! calculations.
!
! 6. [EPSACTI]
! DOUBLE PRECISION variable.
! Defines the convergence criterion for activity coefficient
! calculations.
!
! 7. [NDIV]
! INTEGER variable.
! Defines the number of subdivisions needed for the initial root
! tracking for the bisection method. Usually this parameter should
! not be altered, but is included for completeness.
!
! 8. [NADJ]
! INTEGER variable.
! Forces the solution obtained to satisfy total mass balance
! to machine precision
! 0 - No adjustment done (default)
! 1 - Do adjustment
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE SETPARM (WFTYPI, IACALCI, EPSI, MAXITI, NSWEEPI, &
EPSACTI, NDIVI, NADJI)
implicit none
REAL(KIND=8) EPSI, EPSACTI
INTEGER WFTYPI, IACALCI, MAXITI, NSWEEPI, NDIVI, NADJI
!
! *** SETUP SOLUTION PARAMETERS *****************************************
!
IF (WFTYPI .GE. 0) WFTYP = WFTYPI
IF (IACALCI.GE. 0) IACALC = IACALCI
IF (EPSI .GE.ZERO) EPS = EPSI
IF (MAXITI .GT. 0) MAXIT = MAXITI
IF (NSWEEPI.GT. 0) NSWEEP = NSWEEPI
IF (EPSACTI.GE.ZERO) EPSACT = EPSACTI
IF (NDIVI .GT. 0) NDIV = NDIVI
IF (NADJI .GE. 0) NADJ = NADJI
!
! *** END OF SUBROUTINE SETPARM *****************************************
!
RETURN
END SUBROUTINE SETPARM
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE GETPARM
! *** THIS SUBROUTINE OBTAINS THE CURRENT VAULES OF THE SOLUTION
! PARAMETERS OF ISORROPIA
!
! ======================== ARGUMENTS / USAGE ===========================
!
! *** THE PARAMETERS ARE THOSE OF SUBROUTINE SETPARM
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE GETPARM (WFTYPI, IACALCI, EPSI, MAXITI, NSWEEPI, &
EPSACTI, NDIVI, NADJI)
implicit none
REAL(KIND=8) EPSI, EPSACTI
INTEGER WFTYPI, IACALCI, MAXITI, NSWEEPI, NDIVI, NADJI
!
! *** GET SOLUTION PARAMETERS *******************************************
!
WFTYPI = WFTYP
IACALCI = IACALC
EPSI = EPS
MAXITI = MAXIT
NSWEEPI = NSWEEP
EPSACTI = EPSACT
NDIVI = NDIV
NADJI = NADJ
!
! *** END OF SUBROUTINE GETPARM *****************************************
RETURN
END SUBROUTINE GETPARM
!
!=======================================================================
!
! *** ISORROPIA !ODE
! *** SUBROUTINE INIT1
! *** THIS SUBROUTINE INITIALIZES ALL GLOBAL VARIABLES FOR AMMONIUM
! SULFATE AEROSOL SYSTEMS (SUBROUTINE ISRP1)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY !HRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE INIT1 (WI, RHI, TEMPI)
implicit none
REAL(KIND=8) WI(NCOMP),RHI,TEMPI
REAL(KIND=8) T0, T0T, COEF, TCF
INTEGER IRH
REAL IC,GII,GI0,XX
REAL,PARAMETER::LN10=2.3025851
INTEGER I
!
! *** SAVE INPUT VARIABLES IN COMMON BLOCK ******************************
!
IF (IPROB.EQ.0) THEN ! FORWARD CALCULATION
DO 10 I=1,NCOMP
W(I) = MAX(WI(I), TINY)
10 CONTINUE
ELSE
DO 15 I=1,NCOMP ! REVERSE CALCULATION
WAER(I) = MAX(WI(I), TINY)
W(I) = ZERO
15 CONTINUE
ENDIF
RH = RHI
TEMP = TEMPI
!
! *** CALCULATE EQUILIBRIUM CONSTANTS ***********************************
!
XK1 = 1.015e-2 ! HSO4(aq) <==> H(aq) + SO4(aq)
XK21 = 57.639 ! NH3(g) <==> NH3(aq)
XK22 = 1.805e-5 ! NH3(aq) <==> NH4(aq) + OH(aq)
XK7 = 1.817 ! (NH4)2SO4(s) <==> 2*NH4(aq) + SO4(aq)
XK12 = 1.382e2 ! NH4HSO4(s) <==> NH4(aq) + HSO4(aq)
XK13 = 29.268 ! (NH4)3H(SO4)2(s) <==> 3*NH4(aq) + HSO4(aq) + SO4(aq)
XKW = 1.010e-14 ! H2O <==> H(aq) + OH(aq)
IF (INT(TEMP) .NE. 298) THEN ! FOR T != 298K or 298.15K
T0 = 298.15
T0T = T0/TEMP
COEF= 1.0+LOG(T0T)-T0T
XK1 = XK1 *EXP( 8.85*(T0T-1.0) + 25.140*COEF)
XK21= XK21*EXP( 13.79*(T0T-1.0) - 5.393*COEF)
XK22= XK22*EXP( -1.50*(T0T-1.0) + 26.920*COEF)
XK7 = XK7 *EXP( -2.65*(T0T-1.0) + 38.570*COEF)
XK12= XK12*EXP( -2.87*(T0T-1.0) + 15.830*COEF)
XK13= XK13*EXP( -5.19*(T0T-1.0) + 54.400*COEF)
XKW = XKW *EXP(-22.52*(T0T-1.0) + 26.920*COEF)
ENDIF
XK2 = XK21*XK22
!
! *** CALCULATE DELIQUESCENCE RELATIVE HUMIDITIES (UNICOMPONENT) ********
!
DRH2SO4 = 0.0000D0
DRNH42S4 = 0.7997D0
DRNH4HS4 = 0.4000D0
DRLC = 0.6900D0
IF (INT(TEMP) .NE. 298) THEN
T0 = 298.15d0
TCF = 1.0/TEMP - 1.0/T0
DRNH42S4 = DRNH42S4*EXP( 80.*TCF)
DRNH4HS4 = DRNH4HS4*EXP(384.*TCF)
DRLC = DRLC *EXP(186.*TCF)
ENDIF
!
! *** CALCULATE MUTUAL DELIQUESCENCE RELATIVE HUMIDITIES ****************
!
DRMLCAB = 0.3780D0 ! (NH4)3H(SO4)2 & NH4HSO4
DRMLCAS = 0.6900D0 ! (NH4)3H(SO4)2 & (NH4)2SO4
!CC IF (INT(TEMP) .NE. 298) THEN ! For the time being.
!CC T0 = 298.15d0
!CC TCF = 1.0/TEMP - 1.0/T0
!CC DRMLCAB = DRMLCAB*EXP(507.506*TCF)
!CC DRMLCAS = DRMLCAS*EXP(133.865*TCF)
!CC ENDIF
!
! *** LIQUID PHASE ******************************************************
!
CHNO3 = ZERO
CHCL = ZERO
CH2SO4 = ZERO
COH = ZERO
WATER = TINY
DO 20 I=1,NPAIR
MOLALR(I)=ZERO
GAMA(I) =0.1
GAMIN(I) =GREAT
GAMOU(I) =GREAT
M0(I) =1d5
20 CONTINUE
DO 30 I=1,NPAIR
GAMA(I) = 0.1d0
30 CONTINUE
DO 40 I=1,NIONS
MOLAL(I)=ZERO
40 CONTINUE
COH = ZERO
DO 50 I=1,NGASAQ
GASAQ(I)=ZERO
50 CONTINUE
!
! *** SOLID PHASE *******************************************************
!
CNH42S4= ZERO
CNH4HS4= ZERO
CNACL = ZERO
CNA2SO4= ZERO
CNANO3 = ZERO
CNH4NO3= ZERO
CNH4CL = ZERO
CNAHSO4= ZERO
CLC = ZERO
!
! *** GAS PHASE *********************************************************
!
GNH3 = ZERO
GHNO3 = ZERO
GHCL = ZERO
!
! *** CALCULATE ZSR PARAMETERS ******************************************
!
IRH = MIN (INT(RH*NZSR+0.5),NZSR) ! Position in ZSR arrays
IRH = MAX (IRH, 1)
!
! M0(01) = AWSC(IRH) ! NACl
! IF (M0(01) .LT. 100.0) THEN
! IC = M0(01)
! CALL KMTAB(IC,298.0, GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! M0(01) = M0(01)*EXP(LN10*(GI0-GII))
! ENDIF
!
! M0(02) = AWSS(IRH) ! (NA)2SO4
! IF (M0(02) .LT. 100.0) THEN
! IC = 3.0*M0(02)
! CALL KMTAB(IC,298.0, XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! M0(02) = M0(02)*EXP(LN10*(GI0-GII))
! ENDIF
!
! M0(03) = AWSN(IRH) ! NANO3
! IF (M0(03) .LT. 100.0) THEN
! IC = M0(03)
! CALL KMTAB(IC,298.0, XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! M0(03) = M0(03)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(04) = AWAS(IRH) ! (NH4)2SO4
! IF (M0(04) .LT. 100.0) THEN
! IC = 3.0*M0(04)
! CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX)
! M0(04) = M0(04)*EXP(LN10*(GI0-GII))
! ENDIF
!
! M0(05) = AWAN(IRH) ! NH4NO3
! IF (M0(05) .LT. 100.0) THEN
! IC = M0(05)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX)
! M0(05) = M0(05)*EXP(LN10*(GI0-GII))
! ENDIF
!
! M0(06) = AWAC(IRH) ! NH4CL
! IF (M0(06) .LT. 100.0) THEN
! IC = M0(06)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX)
! M0(06) = M0(06)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(07) = AWSA(IRH) ! 2H-SO4
! IF (M0(07) .LT. 100.0) THEN
! IC = 3.0*M0(07)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX)
! M0(07) = M0(07)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(08) = AWSA(IRH) ! H-HSO4
!CC IF (M0(08) .LT. 100.0) THEN ! These are redundant, because M0(8) is not used
!CC IC = M0(08)
!CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX)
!CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX)
!CCCCC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX)
!CC M0(08) = M0(08)*EXP(LN10*(GI0-GII))
!CC ENDIF
!
M0(09) = AWAB(IRH) ! NH4HSO4
! IF (M0(09) .LT. 100.0) THEN
! IC = M0(09)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX)
! M0(09) = M0(09)*EXP(LN10*(GI0-GII))
! ENDIF
!
! M0(12) = AWSB(IRH) ! NAHSO4
! IF (M0(12) .LT. 100.0) THEN
! IC = M0(12)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GI0)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GII)
! M0(12) = M0(12)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(13) = AWLC(IRH) ! (NH4)3H(SO4)2
! IF (M0(13) .LT. 100.0) THEN
! IC = 4.0*M0(13)
! CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX)
! G130 = 0.2*(3.0*GI0+2.0*GII)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX)
! G13I = 0.2*(3.0*GI0+2.0*GII)
! M0(13) = M0(13)*EXP(LN10*SNGL(G130-G13I))
! ENDIF
!
! *** OTHER INITIALIZATIONS *********************************************
!
ICLACT = 0
CALAOU = .TRUE.
CALAIN = .TRUE.
FRST = .TRUE.
SCASE = 'xx'
SULRATW = 2.D0
SODRAT = ZERO
NOFER = 0
STKOFL =.FALSE.
DO 60 I=1,NERRMX
ERRSTK(I) =-999
ERRMSG(I) = 'MESSAGE N/A'
60 CONTINUE
!
! *** END OF SUBROUTINE INIT1 *******************************************
!
END SUBROUTINE INIT1
!
! *** ISORROPIA CODE
! *** SUBROUTINE ISOPLUS
! *** THIS SUBROUTINE IS THE MASTER ROUTINE FOR THE ISORROPIA-PLUS
! THERMODYNAMIC EQUILIBRIUM AEROSOL MODEL (VERSION 1.0)
!
! *** NOTE: THIS SUBROUTINE IS INCLUDED FOR BACKWARD COMPATABILITY ONLY.
! A PROGRAMMER SHOULD USE THE MORE COMPLETE SUBROUTINE ISOROPIA INSTEAD
!
! ======================== ARGUMENTS / USAGE ===========================
!
! INPUT:
! 1. [WI]
! DOUBLE PRECISION array of length [5].
! Concentrations, expressed in moles/m3. Depending on the type of
! problem solved, WI contains either GAS+AEROSOL or AEROSOL only
! concentratios.
! WI(1) - sodium
! WI(2) - sulfate
! WI(3) - ammonium
! WI(4) - nitrate
! WI(5) - chloride
!
! 2. [RHI]
! DOUBLE PRECISION variable.
! Ambient relative humidity expressed in a (0,1) scale.
!
! 3. [TEMPI]
! DOUBLE PRECISION variable.
! Ambient temperature expressed in Kelvins.
!
! 4. [IPROB]
! INTEGER variable.
! The type of problem solved.
! IPROB = 0 - Forward problem is solved. In this case, array WI
! contains GAS and AEROSOL concentrations together.
! IPROB = 1 - Reverse problem is solved. In this case, array WI
! contains AEROSOL concentrations only.
!
! OUTPUT:
! 1. [GAS]
! DOUBLE PRECISION array of length [03].
! Gaseous species concentrations, expressed in moles/m3.
! GAS(1) - NH3
! GAS(2) - HNO3
! GAS(3) - HCl
!
! 2. [AERLIQ]
! DOUBLE PRECISION array of length [11].
! Liquid aerosol species concentrations, expressed in moles/m3.
! AERLIQ(01) - H+(aq)
! AERLIQ(02) - Na+(aq)
! AERLIQ(03) - NH4+(aq)
! AERLIQ(04) - Cl-(aq)
! AERLIQ(05) - SO4--(aq)
! AERLIQ(06) - HSO4-(aq)
! AERLIQ(07) - NO3-(aq)
! AERLIQ(08) - H2O
! AERLIQ(09) - NH3(aq) (undissociated)
! AERLIQ(10) - HNCl(aq) (undissociated)
! AERLIQ(11) - HNO3(aq) (undissociated)
!
! 3. [AERSLD]
! DOUBLE PRECISION array of length [09].
! Solid aerosol species concentrations, expressed in moles/m3.
! AERSLD(01) - NaNO3(s)
! AERSLD(02) - NH4NO3(s)
! AERSLD(03) - NaCl(s)
! AERSLD(04) - NH4Cl(s)
! AERSLD(05) - Na2SO4(s)
! AERSLD(06) - (NH4)2SO4(s)
! AERSLD(07) - NaHSO4(s)
! AERSLD(08) - NH4HSO4(s)
! AERSLD(09) - (NH4)4H(SO4)2(s)
!
! 4. [DRY]
! LOGICAL variable.
! Contains information about the physical state of the system.
! .TRUE. - There is no aqueous phase present
! .FALSE.- There is an aqueous phase present
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE ISOPLUS (WI, RHI, TEMPI, IPROBI, &
GAS, AERLIQ, AERSLD, DRYI )
! implicit none
implicit none
REAL(KIND=8) WI(NCOMP), GAS(NGASAQ), AERLIQ(NIONS+NGASAQ+1), &
AERSLD(NSLDS)
REAL(KIND=8) RHI, TEMPI
INTEGER IPROBI
LOGICAL DRYI
INTEGER I
!
! *** PROBLEM TYPE (0=FOREWARD, 1=REVERSE) ******************************
!
IPROB = IPROBI
!
! *** SOLVE FOREWARD PROBLEM ********************************************
!
IF (IPROB.EQ.0) THEN
IF (WI(1)+WI(2)+WI(3)+WI(4)+WI(5) .LE. TINY) THEN ! Everything=0
CALL INIT1 (WI, RHI, TEMPI)
ELSE IF (WI(1)+WI(4)+WI(5) .LE. TINY) THEN ! Na,Cl,NO3=0
CALL ISRP1F (WI, RHI, TEMPI)
ELSE IF (WI(1)+WI(5) .LE. TINY) THEN ! Na,Cl=0
CALL ISRP2F (WI, RHI, TEMPI)
ELSE
CALL ISRP3F (WI, RHI, TEMPI)
ENDIF
!
! *** SOLVE REVERSE PROBLEM *********************************************
!
ELSE
IF (WI(1)+WI(2)+WI(3)+WI(4)+WI(5) .LE. TINY) THEN ! Everything=0
CALL INIT1 (WI, RHI, TEMPI)
ELSE IF (WI(1)+WI(4)+WI(5) .LE. TINY) THEN ! Na,Cl,NO3=0
CALL ISRP1R (WI, RHI, TEMPI)
ELSE IF (WI(1)+WI(5) .LE. TINY) THEN ! Na,Cl=0
CALL ISRP2R (WI, RHI, TEMPI)
ELSE
CALL ISRP3R (WI, RHI, TEMPI)
ENDIF
ENDIF
!
! *** SAVE RESULTS TO ARRAYS (units = mole/m3, kg/m3 for water) *********
!
GAS(1) = GNH3
GAS(2) = GHNO3
GAS(3) = GHCL
!
DO 10 I=1,NIONS
AERLIQ(I) = MOLAL(I)
10 CONTINUE
AERLIQ(NIONS+1) = WATER*1.0D3/18.0D0
DO 20 I=1,NGASAQ
AERLIQ(NIONS+1+I) = GASAQ(I)
20 CONTINUE
!
AERSLD(1) = CNANO3
AERSLD(2) = CNH4NO3
AERSLD(3) = CNACL
AERSLD(4) = CNH4CL
AERSLD(5) = CNA2SO4
AERSLD(6) = CNH42S4
AERSLD(7) = CNAHSO4
AERSLD(8) = CNH4HS4
AERSLD(9) = CLC
!
DRYI = WATER.LE.TINY
!
RETURN
!
! *** END OF SUBROUTINE ISOPLUS ******************************************
!
END SUBROUTINE ISOPLUS
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ISRPIA
! *** THIS SUBROUTINE IS THE MASTER ROUTINE FOR THE ISORROPIA-PLUS
! THERMODYNAMIC EQUILIBRIUM AEROSOL MODEL (VERSIONS 0.x)
!
! *** NOTE: THIS SUBROUTINE IS INCLUDED FOR BACKWARD COMPATABILITY ONLY.
! A PROGRAMMER SHOULD USE THE MORE COMPLETE SUBROUTINE ISOROPIA INSTEAD
!
!
! DEPENDING ON THE INPUT VALUES PROVIDED, THE FOLLOWING MODEL
! SUBVERSIONS ARE CALLED:
!
! FOREWARD PROBLEM (IPROB=0):
! Na SO4 NH4 NO3 CL SUBROUTINE CALLED
! ---- ---- ---- ---- ---- -----------------
! 0.0 >0.0 >0.0 0.0 0.0 SUBROUTINE ISRP1F
! 0.0 >0.0 >0.0 >0.0 0.0 SUBROUTINE ISRP2F
! >0.0 >0.0 >0.0 >0.0 >0.0 SUBROUTINE ISRP3F
!
! REVERSE PROBLEM (IPROB=1):
! Na SO4 NH4 NO3 CL SUBROUTINE CALLED
! ---- ---- ---- ---- ---- -----------------
! 0.0 >0.0 >0.0 0.0 0.0 SUBROUTINE ISRP1R
! 0.0 >0.0 >0.0 >0.0 0.0 SUBROUTINE ISRP2R
! >0.0 >0.0 >0.0 >0.0 >0.0 SUBROUTINE ISRP3R
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE ISRPIA (WI, RHI, TEMPI, IPROBI)
! implicit none
implicit none
REAL(KIND=8) WI(NCOMP),RHI,TEMPI
INTEGER IPROBI,IPROB
!
! *** PROBLEM TYPE (0=FOREWARD, 1=REVERSE) ******************************
!
IPROB = IPROBI
!
! *** SOLVE FOREWARD PROBLEM ********************************************
!
IF (IPROB.EQ.0) THEN
IF (WI(1)+WI(2)+WI(3)+WI(4)+WI(5) .LE. TINY) THEN ! Everything=0
CALL INIT1 (WI, RHI, TEMPI)
ELSE IF (WI(1)+WI(4)+WI(5) .LE. TINY) THEN ! Na,Cl,NO3=0
CALL ISRP1F (WI, RHI, TEMPI)
ELSE IF (WI(1)+WI(5) .LE. TINY) THEN ! Na,Cl=0
CALL ISRP2F (WI, RHI, TEMPI)
ELSE
CALL ISRP3F (WI, RHI, TEMPI)
ENDIF
!
! *** SOLVE REVERSE PROBLEM *********************************************
!
ELSE
IF (WI(1)+WI(2)+WI(3)+WI(4)+WI(5) .LE. TINY) THEN ! Everything=0
CALL INIT1 (WI, RHI, TEMPI)
ELSE IF (WI(1)+WI(4)+WI(5) .LE. TINY) THEN ! Na,Cl,NO3=0
CALL ISRP1R (WI, RHI, TEMPI)
ELSE IF (WI(1)+WI(5) .LE. TINY) THEN ! Na,Cl=0
CALL ISRP2R (WI, RHI, TEMPI)
ELSE
CALL ISRP3R (WI, RHI, TEMPI)
ENDIF
ENDIF
!
! *** SETUP 'DRY' FLAG ***************************************************
!
DRYF = WATER.LE.TINY
!
! *** FIND TOTALS *******************************************************
!
IF (IPROB.EQ.0) THEN
CONTINUE
ELSE
W(1) = WAER(1)
W(2) = WAER(2)
W(3) = WAER(3)
W(4) = WAER(4)
W(5) = WAER(5)
!
IF (.NOT.DRYF) THEN
W(3) = W(3) + GNH3
W(4) = W(4) + GHNO3
W(5) = W(5) + GHCL
ENDIF
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE ISRPIA *******************************************
!
END SUBROUTINE ISRPIA
!=======================================================================
!
! *** ISORROPIA CODE
! *** FUNCTION GETASR
! *** CALCULATES THE LIMITING NH4+/SO4 RATIO OF A SULFATE POOR SYSTEM
! (i.e. SULFATE RATIO = 2.0) FOR GIVEN SO4 LEVEL AND RH
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION GETASR (SO4I, RHI)
PARAMETER (NSO4S=14, NRHS=20, NASRD=NSO4S*NRHS)
COMMON /ASRC/ ASRAT(NASRD), ASSO4(NSO4S)
DOUBLE PRECISION SO4I, RHI
!CC
!CC *** SOLVE USING FULL COMPUTATIONS, NOT LOOK-UP TABLES **************
!CC
!CC W(2) = WAER(2)
!CC W(3) = WAER(2)*2.0001D0
!CC CALL CALCA2
!CC SULRATW = MOLAL(3)/WAER(2)
!CC CALL INIT1 (WI, RHI, TEMPI) ! Re-initialize COMMON BLOCK
!
! *** CALCULATE INDICES ************************************************
!
RAT = SO4I/1.E-9
A1 = INT(ALOG10(RAT)) ! Magnitude of RAT
IA1 = INT(RAT/2.5/10.0**A1)
INDS = 4.0*A1 + MIN(IA1,4)
INDS = MIN(MAX(0, INDS), NSO4S-1) + 1 ! SO4 component of IPOS
INDR = INT(99.0-RHI*100.0) + 1
INDR = MIN(MAX(1, INDR), NRHS) ! RH component of IPOS
!
! *** GET VALUE AND RETURN *********************************************
!
INDSL = INDS
INDSH = MIN(INDSL+1, NSO4S)
IPOSL = (INDSL-1)*NRHS + INDR ! Low position in array
IPOSH = (INDSH-1)*NRHS + INDR ! High position in array
WF = (SO4I-ASSO4(INDSL))/(ASSO4(INDSH)-ASSO4(INDSL) + 1e-7)
WF = MIN(MAX(WF, 0.0), 1.0)
GETASR = WF*ASRAT(IPOSH) + (1.0-WF)*ASRAT(IPOSL)
!
! *** END OF FUNCTION GETASR *******************************************
!
RETURN
END FUNCTION GETASR
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE INIT2
! *** THIS SUBROUTINE INITIALIZES ALL GLOBAL VARIABLES FOR AMMONIUM,
! NITRATE, SULFATE AEROSOL SYSTEMS (SUBROUTINE ISRP2)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE INIT2 (WI, RHI, TEMPI)
implicit none
REAL(KIND=8) WI(NCOMP), RHI, TEMPI
REAL(KIND=8) T0, T0T, COEF, TCF
INTEGER IRH
REAL IC,GII,GI0,XX,LN10
PARAMETER (LN10=2.3025851)
INTEGER I
!
! *** SAVE INPUT VARIABLES IN COMMON BLOCK ******************************
!
IF (IPROB.EQ.0) THEN ! FORWARD CALCULATION
DO 10 I=1,NCOMP
W(I) = MAX(WI(I), TINY)
10 CONTINUE
ELSE
DO 15 I=1,NCOMP ! REVERSE CALCULATION
WAER(I) = MAX(WI(I), TINY)
W(I) = ZERO
15 CONTINUE
ENDIF
RH = RHI
TEMP = TEMPI
!
! *** CALCULATE EQUILIBRIUM CONSTANTS ***********************************
!
XK1 = 1.015e-2 ! HSO4(aq) <==> H(aq) + SO4(aq)
XK21 = 57.639 ! NH3(g) <==> NH3(aq)
XK22 = 1.805e-5 ! NH3(aq) <==> NH4(aq) + OH(aq)
XK4 = 2.511e6 ! HNO3(g) <==> H(aq) + NO3(aq) ! ISORR
!CC XK4 = 3.638e6 ! HNO3(g) <==> H(aq) + NO3(aq) ! SEQUIL
XK41 = 2.100e5 ! HNO3(g) <==> HNO3(aq)
XK7 = 1.817 ! (NH4)2SO4(s) <==> 2*NH4(aq) + SO4(aq)
XK10 = 5.746e-17 ! NH4NO3(s) <==> NH3(g) + HNO3(g) ! ISORR
!CC XK10 = 2.985e-17 ! NH4NO3(s) <==> NH3(g) + HNO3(g) ! SEQUIL
XK12 = 1.382e2 ! NH4HSO4(s) <==> NH4(aq) + HSO4(aq)
XK13 = 29.268 ! (NH4)3H(SO4)2(s) <==> 3*NH4(aq) + HSO4(aq) + SO4(aq)
XKW = 1.010e-14 ! H2O <==> H(aq) + OH(aq)
!
IF (INT(TEMP) .NE. 298) THEN ! FOR T != 298K or 298.15K
T0 = 298.15D0
T0T = T0/TEMP
COEF= 1.0+LOG(T0T)-T0T
XK1 = XK1 *EXP( 8.85*(T0T-1.0) + 25.140*COEF)
XK21= XK21*EXP( 13.79*(T0T-1.0) - 5.393*COEF)
XK22= XK22*EXP( -1.50*(T0T-1.0) + 26.920*COEF)
XK4 = XK4 *EXP( 29.17*(T0T-1.0) + 16.830*COEF) !ISORR
!CC XK4 = XK4 *EXP( 29.47*(T0T-1.0) + 16.840*COEF) ! SEQUIL
XK41= XK41*EXP( 29.17*(T0T-1.0) + 16.830*COEF)
XK7 = XK7 *EXP( -2.65*(T0T-1.0) + 38.570*COEF)
XK10= XK10*EXP(-74.38*(T0T-1.0) + 6.120*COEF) ! ISORR
!CC XK10= XK10*EXP(-75.11*(T0T-1.0) + 13.460*COEF) ! SEQUIL
XK12= XK12*EXP( -2.87*(T0T-1.0) + 15.830*COEF)
XK13= XK13*EXP( -5.19*(T0T-1.0) + 54.400*COEF)
XKW = XKW *EXP(-22.52*(T0T-1.0) + 26.920*COEF)
ENDIF
XK2 = XK21*XK22
XK42 = XK4/XK41
!
! *** CALCULATE DELIQUESCENCE RELATIVE HUMIDITIES (UNICOMPONENT) ********
!
DRH2SO4 = ZERO
DRNH42S4 = 0.7997D0
DRNH4HS4 = 0.4000D0
DRNH4NO3 = 0.6183D0
DRLC = 0.6900D0
IF (INT(TEMP) .NE. 298) THEN
T0 = 298.15D0
TCF = 1.0/TEMP - 1.0/T0
DRNH4NO3 = DRNH4NO3*EXP(852.*TCF)
DRNH42S4 = DRNH42S4*EXP( 80.*TCF)
DRNH4HS4 = DRNH4HS4*EXP(384.*TCF)
DRLC = DRLC *EXP(186.*TCF)
DRNH4NO3 = MIN (DRNH4NO3,DRNH42S4) ! ADJUST FOR DRH CROSSOVER AT T<271K
ENDIF
!
! *** CALCULATE MUTUAL DELIQUESCENCE RELATIVE HUMIDITIES ****************
!
DRMLCAB = 0.3780D0 ! (NH4)3H(SO4)2 & NH4HSO4
DRMLCAS = 0.6900D0 ! (NH4)3H(SO4)2 & (NH4)2SO4
DRMASAN = 0.6000D0 ! (NH4)2SO4 & NH4NO3
!CC IF (INT(TEMP) .NE. 298) THEN ! For the time being
!CC T0 = 298.15d0
!CC TCF = 1.0/TEMP - 1.0/T0
!CC DRMLCAB = DRMLCAB*EXP( 507.506*TCF)
!CC DRMLCAS = DRMLCAS*EXP( 133.865*TCF)
!CC DRMASAN = DRMASAN*EXP(1269.068*TCF)
!CC ENDIF
!
! *** LIQUID PHASE ******************************************************
!
CHNO3 = ZERO
CHCL = ZERO
CH2SO4 = ZERO
COH = ZERO
WATER = TINY
DO 20 I=1,NPAIR
MOLALR(I)=ZERO
GAMA(I) =0.1
GAMIN(I) =GREAT
GAMOU(I) =GREAT
M0(I) =1d5
20 CONTINUE
DO 30 I=1,NPAIR
GAMA(I) = 0.1d0
30 CONTINUE
DO 40 I=1,NIONS
MOLAL(I)=ZERO
40 CONTINUE
COH = ZERO
DO 50 I=1,NGASAQ
GASAQ(I)=ZERO
50 CONTINUE
!
! *** SOLID PHASE *******************************************************
!
CNH42S4= ZERO
CNH4HS4= ZERO
CNACL = ZERO
CNA2SO4= ZERO
CNANO3 = ZERO
CNH4NO3= ZERO
CNH4CL = ZERO
CNAHSO4= ZERO
CLC = ZERO
!
! *** GAS PHASE *********************************************************
!
GNH3 = ZERO
GHNO3 = ZERO
GHCL = ZERO
!
! *** CALCULATE ZSR PARAMETERS ******************************************
!
IRH = MIN (INT(RH*NZSR+0.5),NZSR) ! Position in ZSR arrays
IRH = MAX (IRH, 1)
!
! M0(01) = AWSC(IRH) ! NACl
! IF (M0(01) .LT. 100.0) THEN
! IC = M0(01)
! CALL KMTAB(IC,298.0, GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! M0(01) = M0(01)*EXP(LN10*(GI0-GII))
! ENDIF
!
! M0(02) = AWSS(IRH) ! (NA)2SO4
! IF (M0(02) .LT. 100.0) THEN
! IC = 3.0*M0(02)
! CALL KMTAB(IC,298.0, XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! M0(02) = M0(02)*EXP(LN10*(GI0-GII))
! ENDIF
!
! M0(03) = AWSN(IRH) ! NANO3
! IF (M0(03) .LT. 100.0) THEN
! IC = M0(03)
! CALL KMTAB(IC,298.0, XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! M0(03) = M0(03)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(04) = AWAS(IRH) ! (NH4)2SO4
! IF (M0(04) .LT. 100.0) THEN
! IC = 3.0*M0(04)
! CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX)
! M0(04) = M0(04)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(05) = AWAN(IRH) ! NH4NO3
! IF (M0(05) .LT. 100.0) THEN
! IC = M0(05)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX)
! M0(05) = M0(05)*EXP(LN10*(GI0-GII))
! ENDIF
!
! M0(06) = AWAC(IRH) ! NH4CL
! IF (M0(06) .LT. 100.0) THEN
! IC = M0(06)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX)
! M0(06) = M0(06)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(07) = AWSA(IRH) ! 2H-SO4
! IF (M0(07) .LT. 100.0) THEN
! IC = 3.0*M0(07)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX)
! M0(07) = M0(07)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(08) = AWSA(IRH) ! H-HSO4
!CC IF (M0(08) .LT. 100.0) THEN ! These are redundant, because M0(8) is not used
!CC IC = M0(08)
!CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX)
!CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX)
!CCCCC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX)
!CC M0(08) = M0(08)*EXP(LN10*(GI0-GII))
!CC ENDIF
!
M0(09) = AWAB(IRH) ! NH4HSO4
! IF (M0(09) .LT. 100.0) THEN
! IC = M0(09)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX)
! M0(09) = M0(09)*EXP(LN10*(GI0-GII))
! ENDIF
!
! M0(12) = AWSB(IRH) ! NAHSO4
! IF (M0(12) .LT. 100.0) THEN
! IC = M0(12)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GI0)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GII)
! M0(12) = M0(12)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(13) = AWLC(IRH) ! (NH4)3H(SO4)2
! IF (M0(13) .LT. 100.0) THEN
! IC = 4.0*M0(13)
! CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX)
! G130 = 0.2*(3.0*GI0+2.0*GII)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX)
! G13I = 0.2*(3.0*GI0+2.0*GII)
! M0(13) = M0(13)*EXP(LN10*SNGL(G130-G13I))
! ENDIF
!
! *** OTHER INITIALIZATIONS *********************************************
!
ICLACT = 0
CALAOU = .TRUE.
CALAIN = .TRUE.
FRST = .TRUE.
SCASE = 'xx'
SULRATW = 2.D0
SODRAT = ZERO
NOFER = 0
STKOFL =.FALSE.
DO 60 I=1,NERRMX
ERRSTK(I) =-999
ERRMSG(I) = 'MESSAGE N/A'
60 CONTINUE
!
! *** END OF SUBROUTINE INIT2 *******************************************
!
END SUBROUTINE INIT2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ISOINIT3
! *** THIS SUBROUTINE INITIALIZES ALL GLOBAL VARIABLES FOR AMMONIUM,
! SODIUM, CHLORIDE, NITRATE, SULFATE AEROSOL SYSTEMS (SUBROUTINE
! ISRP3)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE ISOINIT3 (WI, RHI, TEMPI)
implicit none
REAL(KIND=8) WI(NCOMP), RHI, TEMPI
REAL(KIND=8) T0, T0T, COEF, TCF
INTEGER IRH
REAL IC,GII,GI0,XX,LN10
PARAMETER (LN10=2.3025851)
INTEGER I
!
! *** SAVE INPUT VARIABLES IN COMMON BLOCK ******************************
!
IF (IPROB.EQ.0) THEN ! FORWARD CALCULATION
DO 10 I=1,NCOMP
W(I) = MAX(WI(I), TINY)
10 CONTINUE
ELSE
DO 15 I=1,NCOMP ! REVERSE CALCULATION
WAER(I) = MAX(WI(I), TINY)
W(I) = ZERO
15 CONTINUE
ENDIF
RH = RHI
TEMP = TEMPI
!
! *** CALCULATE EQUILIBRIUM CONSTANTS ***********************************
!
XK1 = 1.015D-2 ! HSO4(aq) <==> H(aq) + SO4(aq)
XK21 = 57.639D0 ! NH3(g) <==> NH3(aq)
XK22 = 1.805D-5 ! NH3(aq) <==> NH4(aq) + OH(aq)
XK3 = 1.971D6 ! HCL(g) <==> H(aq) + CL(aq)
XK31 = 2.500e3 ! HCL(g) <==> HCL(aq)
XK4 = 2.511e6 ! HNO3(g) <==> H(aq) + NO3(aq) ! ISORR
!CC XK4 = 3.638e6 ! HNO3(g) <==> H(aq) + NO3(aq) ! SEQUIL
XK41 = 2.100e5 ! HNO3(g) <==> HNO3(aq)
XK5 = 0.4799D0 ! NA2SO4(s) <==> 2*NA(aq) + SO4(aq)
XK6 = 1.086D-16 ! NH4CL(s) <==> NH3(g) + HCL(g)
XK7 = 1.817D0 ! (NH4)2SO4(s) <==> 2*NH4(aq) + SO4(aq)
XK8 = 37.661D0 ! NACL(s) <==> NA(aq) + CL(aq)
XK10 = 5.746D-17 ! NH4NO3(s) <==> NH3(g) + HNO3(g) ! ISORR
!CC XK10 = 2.985e-17 ! NH4NO3(s) <==> NH3(g) + HNO3(g) ! SEQUIL
XK11 = 2.413D4 ! NAHSO4(s) <==> NA(aq) + HSO4(aq)
XK12 = 1.382D2 ! NH4HSO4(s) <==> NH4(aq) + HSO4(aq)
XK13 = 29.268D0 ! (NH4)3H(SO4)2(s) <==> 3*NH4(aq) + HSO4(aq) + SO4(aq)
XK14 = 22.05D0 ! NH4CL(s) <==> NH4(aq) + CL(aq)
XKW = 1.010D-14 ! H2O <==> H(aq) + OH(aq)
XK9 = 11.977D0 ! NANO3(s) <==> NA(aq) + NO3(aq)
!
IF (INT(TEMP) .NE. 298) THEN ! FOR T != 298K or 298.15K
T0 = 298.15D0
T0T = T0/TEMP
COEF= 1.0+LOG(T0T)-T0T
XK1 = XK1 *EXP( 8.85*(T0T-1.0) + 25.140*COEF)
XK21= XK21*EXP( 13.79*(T0T-1.0) - 5.393*COEF)
XK22= XK22*EXP( -1.50*(T0T-1.0) + 26.920*COEF)
XK3 = XK3 *EXP( 30.20*(T0T-1.0) + 19.910*COEF)
XK31= XK31*EXP( 30.20*(T0T-1.0) + 19.910*COEF)
XK4 = XK4 *EXP( 29.17*(T0T-1.0) + 16.830*COEF) !ISORR
!CC XK4 = XK4 *EXP( 29.47*(T0T-1.0) + 16.840*COEF) ! SEQUIL
XK41= XK41*EXP( 29.17*(T0T-1.0) + 16.830*COEF)
XK5 = XK5 *EXP( 0.98*(T0T-1.0) + 39.500*COEF)
XK6 = XK6 *EXP(-71.00*(T0T-1.0) + 2.400*COEF)
XK7 = XK7 *EXP( -2.65*(T0T-1.0) + 38.570*COEF)
XK8 = XK8 *EXP( -1.56*(T0T-1.0) + 16.900*COEF)
XK9 = XK9 *EXP( -8.22*(T0T-1.0) + 16.010*COEF)
XK10= XK10*EXP(-74.38*(T0T-1.0) + 6.120*COEF) ! ISORR
!CC XK10= XK10*EXP(-75.11*(T0T-1.0) + 13.460*COEF) ! SEQUIL
XK11= XK11*EXP( 0.79*(T0T-1.0) + 14.746*COEF)
XK12= XK12*EXP( -2.87*(T0T-1.0) + 15.830*COEF)
XK13= XK13*EXP( -5.19*(T0T-1.0) + 54.400*COEF)
XK14= XK14*EXP( 24.55*(T0T-1.0) + 16.900*COEF)
XKW = XKW *EXP(-22.52*(T0T-1.0) + 26.920*COEF)
ENDIF
XK2 = XK21*XK22
XK42 = XK4/XK41
XK32 = XK3/XK31
!
! *** CALCULATE DELIQUESCENCE RELATIVE HUMIDITIES (UNICOMPONENT) ********
!
DRH2SO4 = ZERO
DRNH42S4 = 0.7997D0
DRNH4HS4 = 0.4000D0
DRLC = 0.6900D0
DRNACL = 0.7528D0
DRNANO3 = 0.7379D0
DRNH4CL = 0.7710D0
DRNH4NO3 = 0.6183D0
DRNA2SO4 = 0.9300D0
DRNAHSO4 = 0.5200D0
IF (INT(TEMP) .NE. 298) THEN
T0 = 298.15D0
TCF = 1.0/TEMP - 1.0/T0
DRNACL = DRNACL *EXP( 25.*TCF)
DRNANO3 = DRNANO3 *EXP(304.*TCF)
DRNA2SO4 = DRNA2SO4*EXP( 80.*TCF)
DRNH4NO3 = DRNH4NO3*EXP(852.*TCF)
DRNH42S4 = DRNH42S4*EXP( 80.*TCF)
DRNH4HS4 = DRNH4HS4*EXP(384.*TCF)
DRLC = DRLC *EXP(186.*TCF)
DRNH4CL = DRNH4Cl *EXP(239.*TCF)
DRNAHSO4 = DRNAHSO4*EXP(-45.*TCF)
!
! *** ADJUST FOR DRH "CROSSOVER" AT LOW TEMPERATURES
!
DRNH4NO3 = MIN (DRNH4NO3, DRNH4CL, DRNH42S4, DRNANO3, DRNACL)
DRNANO3 = MIN (DRNANO3, DRNACL)
DRNH4CL = MIN (DRNH4Cl, DRNH42S4)
ENDIF
!
! *** CALCULATE MUTUAL DELIQUESCENCE RELATIVE HUMIDITIES ****************
!
DRMLCAB = 0.378D0 ! (NH4)3H(SO4)2 & NH4HSO4
DRMLCAS = 0.690D0 ! (NH4)3H(SO4)2 & (NH4)2SO4
DRMASAN = 0.600D0 ! (NH4)2SO4 & NH4NO3
DRMG1 = 0.460D0 ! (NH4)2SO4, NH4NO3, NA2SO4, NH4CL
DRMG2 = 0.691D0 ! (NH4)2SO4, NA2SO4, NH4CL
DRMG3 = 0.697D0 ! (NH4)2SO4, NA2SO4
DRMH1 = 0.240D0 ! NA2SO4, NANO3, NACL, NH4NO3, NH4CL
DRMH2 = 0.596D0 ! NA2SO4, NANO3, NACL, NH4CL
DRMI1 = 0.240D0 ! LC, NAHSO4, NH4HSO4, NA2SO4, (NH4)2SO4
DRMI2 = 0.363D0 ! LC, NAHSO4, NA2SO4, (NH4)2SO4 - NO DATA -
DRMI3 = 0.610D0 ! LC, NA2SO4, (NH4)2SO4
DRMQ1 = 0.494D0 ! (NH4)2SO4, NH4NO3, NA2SO4
DRMR1 = 0.663D0 ! NA2SO4, NANO3, NACL
DRMR2 = 0.735D0 ! NA2SO4, NACL
DRMR3 = 0.673D0 ! NANO3, NACL
DRMR4 = 0.694D0 ! NA2SO4, NACL, NH4CL
DRMR5 = 0.731D0 ! NA2SO4, NH4CL
DRMR6 = 0.596D0 ! NA2SO4, NANO3, NH4CL
DRMR7 = 0.380D0 ! NA2SO4, NANO3, NACL, NH4NO3
DRMR8 = 0.380D0 ! NA2SO4, NACL, NH4NO3
DRMR9 = 0.494D0 ! NA2SO4, NH4NO3
DRMR10 = 0.476D0 ! NA2SO4, NANO3, NH4NO3
DRMR11 = 0.340D0 ! NA2SO4, NACL, NH4NO3, NH4CL
DRMR12 = 0.460D0 ! NA2SO4, NH4NO3, NH4CL
DRMR13 = 0.438D0 ! NA2SO4, NANO3, NH4NO3, NH4CL
!CC IF (INT(TEMP) .NE. 298) THEN
!CC T0 = 298.15d0
!CC TCF = 1.0/TEMP - 1.0/T0
!CC DRMLCAB = DRMLCAB*EXP( 507.506*TCF)
!CC DRMLCAS = DRMLCAS*EXP( 133.865*TCF)
!CC DRMASAN = DRMASAN*EXP(1269.068*TCF)
!CC DRMG1 = DRMG1 *EXP( 572.207*TCF)
!CC DRMG2 = DRMG2 *EXP( 58.166*TCF)
!CC DRMG3 = DRMG3 *EXP( 22.253*TCF)
!CC DRMH1 = DRMH1 *EXP(2116.542*TCF)
!CC DRMH2 = DRMH2 *EXP( 650.549*TCF)
!CC DRMI1 = DRMI1 *EXP( 565.743*TCF)
!CC DRMI2 = DRMI2 *EXP( 91.745*TCF)
!CC DRMI3 = DRMI3 *EXP( 161.272*TCF)
!CC DRMQ1 = DRMQ1 *EXP(1616.621*TCF)
!CC DRMR1 = DRMR1 *EXP( 292.564*TCF)
!CC DRMR2 = DRMR2 *EXP( 14.587*TCF)
!CC DRMR3 = DRMR3 *EXP( 307.907*TCF)
!CC DRMR4 = DRMR4 *EXP( 97.605*TCF)
!CC DRMR5 = DRMR5 *EXP( 98.523*TCF)
!CC DRMR6 = DRMR6 *EXP( 465.500*TCF)
!CC DRMR7 = DRMR7 *EXP( 324.425*TCF)
!CC DRMR8 = DRMR8 *EXP(2660.184*TCF)
!CC DRMR9 = DRMR9 *EXP(1617.178*TCF)
!CC DRMR10 = DRMR10 *EXP(1745.226*TCF)
!CC DRMR11 = DRMR11 *EXP(3691.328*TCF)
!CC DRMR12 = DRMR12 *EXP(1836.842*TCF)
!CC DRMR13 = DRMR13 *EXP(1967.938*TCF)
!CC ENDIF
!
! *** LIQUID PHASE ******************************************************
!
CHNO3 = ZERO
CHCL = ZERO
CH2SO4 = ZERO
COH = ZERO
WATER = TINY
!
DO 20 I=1,NPAIR
MOLALR(I)=ZERO
GAMA(I) =0.1
GAMIN(I) =GREAT
GAMOU(I) =GREAT
M0(I) =1d5
20 CONTINUE
!
DO 30 I=1,NPAIR
GAMA(I) = 0.1d0
30 CONTINUE
!
DO 40 I=1,NIONS
MOLAL(I)=ZERO
40 CONTINUE
COH = ZERO
!
DO 50 I=1,NGASAQ
GASAQ(I)=ZERO
50 CONTINUE
!
! *** SOLID PHASE *******************************************************
!
CNH42S4= ZERO
CNH4HS4= ZERO
CNACL = ZERO
CNA2SO4= ZERO
CNANO3 = ZERO
CNH4NO3= ZERO
CNH4CL = ZERO
CNAHSO4= ZERO
CLC = ZERO
!
! *** GAS PHASE *********************************************************
!
GNH3 = ZERO
GHNO3 = ZERO
GHCL = ZERO
!
! *** CALCULATE ZSR PARAMETERS ******************************************
!
IRH = MIN (INT(RH*NZSR+0.5),NZSR) ! Position in ZSR arrays
IRH = MAX (IRH, 1)
M0(01) = AWSC(IRH) ! NACl
! IF (M0(01) .LT. 100.0) THEN
! IC = M0(01)
! CALL KMTAB(IC,298.0, GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! M0(01) = M0(01)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(02) = AWSS(IRH) ! (NA)2SO4
! IF (M0(02) .LT. 100.0) THEN
! IC = 3.0*M0(02)
! CALL KMTAB(IC,298.0, XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! M0(02) = M0(02)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(03) = AWSN(IRH) ! NANO3
! IF (M0(03) .LT. 100.0) THEN
! IC = M0(03)
! CALL KMTAB(IC,298.0, XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX)
! M0(03) = M0(03)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(04) = AWAS(IRH) ! (NH4)2SO4
! IF (M0(04) .LT. 100.0) THEN
! IC = 3.0*M0(04)
! CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX)
! M0(04) = M0(04)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(05) = AWAN(IRH) ! NH4NO3
! IF (M0(05) .LT. 100.0) THEN
! IC = M0(05)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX)
! M0(05) = M0(05)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(06) = AWAC(IRH) ! NH4CL
! IF (M0(06) .LT. 100.0) THEN
! IC = M0(06)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX)
! M0(06) = M0(06)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(07) = AWSA(IRH) ! 2H-SO4
! IF (M0(07) .LT. 100.0) THEN
! IC = 3.0*M0(07)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX)
! M0(07) = M0(07)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(08) = AWSA(IRH) ! H-HSO4
!CC IF (M0(08) .LT. 100.0) THEN ! These are redundant, because M0(8) is not used
!CC IC = M0(08)
!CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX)
!CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX)
!CCCCC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX)
!CC M0(08) = M0(08)*EXP(LN10*(GI0-GII))
!CC ENDIF
!
M0(09) = AWAB(IRH) ! NH4HSO4
! IF (M0(09) .LT. 100.0) THEN
! IC = M0(09)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX)
! M0(09) = M0(09)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(12) = AWSB(IRH) ! NAHSO4
! IF (M0(12) .LT. 100.0) THEN
! IC = M0(12)
! CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GI0)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GII)
! M0(12) = M0(12)*EXP(LN10*(GI0-GII))
! ENDIF
!
M0(13) = AWLC(IRH) ! (NH4)3H(SO4)2
! IF (M0(13) .LT. 100.0) THEN
! IC = 4.0*M0(13)
! CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX)
! G130 = 0.2*(3.0*GI0+2.0*GII)
! CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX)
! G13I = 0.2*(3.0*GI0+2.0*GII)
! M0(13) = M0(13)*EXP(LN10*SNGL(G130-G13I))
! ENDIF
!
! *** OTHER INITIALIZATIONS *********************************************
!
ICLACT = 0
CALAOU = .TRUE.
CALAIN = .TRUE.
FRST = .TRUE.
SCASE = 'xx'
SULRATW = 2.D0
NOFER = 0
STKOFL =.FALSE.
DO 60 I=1,NERRMX
ERRSTK(I) =-999
ERRMSG(I) = 'MESSAGE N/A'
60 CONTINUE
!
! *** END OF SUBROUTINE ISOINIT3 *******************************************
!
END SUBROUTINE ISOINIT3
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ADJUST
! *** ADJUSTS FOR MASS BALANCE BETWEEN VOLATILE SPECIES AND SULFATE
! FIRST CALCULATE THE EXCESS OF EACH PRECURSOR, AND IF IT EXISTS, THEN
! ADJUST SEQUENTIALY AEROSOL PHASE SPECIES WHICH CONTAIN THE EXCESS
! PRECURSOR.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE ADJUST (WI)
implicit none
REAL(KIND=8) WI(*)
REAL(KIND=8) EXNH4, EXNO3, EXCl, EXS4
!
! *** FOR AMMONIUM *****************************************************
!
IF (IPROB.EQ.0) THEN ! Calculate excess (solution - input)
EXNH4 = GNH3 + MOLAL(3) + CNH4CL + CNH4NO3 + CNH4HS4 &
+ 2D0*CNH42S4 + 3D0*CLC &
-WI(3)
ELSE
EXNH4 = MOLAL(3) + CNH4CL + CNH4NO3 + CNH4HS4 + 2D0*CNH42S4 &
+ 3D0*CLC &
-WI(3)
ENDIF
EXNH4 = MAX(EXNH4,ZERO)
IF (EXNH4.LT.TINY) GOTO 20 ! No excess NH4, go to next precursor
!
IF (MOLAL(3).GT.EXNH4) THEN ! Adjust aqueous phase NH4
MOLAL(3) = MOLAL(3) - EXNH4
GOTO 20
ELSE
EXNH4 = EXNH4 - MOLAL(3)
MOLAL(3) = ZERO
ENDIF
!
IF (CNH4CL.GT.EXNH4) THEN ! Adjust NH4Cl(s)
CNH4CL = CNH4CL - EXNH4 ! more solid than excess
GHCL = GHCL + EXNH4 ! evaporate Cl to gas phase
GOTO 20
ELSE ! less solid than excess
GHCL = GHCL + CNH4CL ! evaporate into gas phase
EXNH4 = EXNH4 - CNH4CL ! reduce excess
CNH4CL = ZERO ! zero salt concentration
ENDIF
IF (CNH4NO3.GT.EXNH4) THEN ! Adjust NH4NO3(s)
CNH4NO3 = CNH4NO3- EXNH4 ! more solid than excess
GHNO3 = GHNO3 + EXNH4 ! evaporate NO3 to gas phase
GOTO 20
ELSE ! less solid than excess
GHNO3 = GHNO3 + CNH4NO3! evaporate into gas phase
EXNH4 = EXNH4 - CNH4NO3! reduce excess
CNH4NO3 = ZERO ! zero salt concentration
ENDIF
IF (CLC.GT.3d0*EXNH4) THEN ! Adjust (NH4)3H(SO4)2(s)
CLC = CLC - EXNH4/3d0 ! more solid than excess
GOTO 20
ELSE ! less solid than excess
EXNH4 = EXNH4 - 3d0*CLC ! reduce excess
CLC = ZERO ! zero salt concentration
ENDIF
IF (CNH4HS4.GT.EXNH4) THEN ! Adjust NH4HSO4(s)
CNH4HS4 = CNH4HS4- EXNH4 ! more solid than excess
GOTO 20
ELSE ! less solid than excess
EXNH4 = EXNH4 - CNH4HS4! reduce excess
CNH4HS4 = ZERO ! zero salt concentration
ENDIF
IF (CNH42S4.GT.EXNH4) THEN ! Adjust (NH4)2SO4(s)
CNH42S4 = CNH42S4- EXNH4 ! more solid than excess
GOTO 20
ELSE ! less solid than excess
EXNH4 = EXNH4 - CNH42S4! reduce excess
CNH42S4 = ZERO ! zero salt concentration
ENDIF
!
! *** FOR NITRATE ******************************************************
!
20 IF (IPROB.EQ.0) THEN ! Calculate excess (solution - input)
EXNO3 = GHNO3 + MOLAL(7) + CNH4NO3 - WI(4)
ELSE
EXNO3 = MOLAL(7) + CNH4NO3 - WI(4)
ENDIF
EXNO3 = MAX(EXNO3,ZERO)
IF (EXNO3.LT.TINY) GOTO 30 ! No excess NO3, go to next precursor
IF (MOLAL(7).GT.EXNO3) THEN ! Adjust aqueous phase NO3
MOLAL(7) = MOLAL(7) - EXNO3
GOTO 30
ELSE
EXNO3 = EXNO3 - MOLAL(7)
MOLAL(7) = ZERO
ENDIF
IF (CNH4NO3.GT.EXNO3) THEN ! Adjust NH4NO3(s)
CNH4NO3 = CNH4NO3- EXNO3 ! more solid than excess
GNH3 = GNH3 + EXNO3 ! evaporate NO3 to gas phase
GOTO 30
ELSE ! less solid than excess
GNH3 = GNH3 + CNH4NO3! evaporate into gas phase
EXNO3 = EXNO3 - CNH4NO3! reduce excess
CNH4NO3 = ZERO ! zero salt concentration
ENDIF
!
! *** FOR CHLORIDE *****************************************************
!
30 IF (IPROB.EQ.0) THEN ! Calculate excess (solution - input)
EXCl = GHCL + MOLAL(4) + CNH4CL -WI(5)
ELSE
EXCl = MOLAL(4) + CNH4CL -WI(5)
ENDIF
EXCl = MAX(EXCl,ZERO)
IF (EXCl.LT.TINY) GOTO 40 ! No excess Cl, go to next precursor
!
IF (MOLAL(4).GT.EXCL) THEN ! Adjust aqueous phase Cl
MOLAL(4) = MOLAL(4) - EXCL
GOTO 40
ELSE
EXCL = EXCL - MOLAL(4)
MOLAL(4) = ZERO
ENDIF
IF (CNH4CL.GT.EXCL) THEN ! Adjust NH4Cl(s)
CNH4CL = CNH4CL - EXCL ! more solid than excess
GHCL = GHCL + EXCL ! evaporate Cl to gas phase
GOTO 40
ELSE ! less solid than excess
GHCL = GHCL + CNH4CL ! evaporate into gas phase
EXCL = EXCL - CNH4CL ! reduce excess
CNH4CL = ZERO ! zero salt concentration
ENDIF
!
! *** FOR SULFATE ******************************************************
!
40 EXS4 = MOLAL(5) + MOLAL(6) + 2.d0*CLC + CNH42S4 + CNH4HS4 +&
CNA2SO4 + CNAHSO4 - WI(2)
EXS4 = MAX(EXS4,ZERO) ! Calculate excess (solution - input)
IF (EXS4.LT.TINY) GOTO 50 ! No excess SO4, return
IF (MOLAL(6).GT.EXS4) THEN ! Adjust aqueous phase HSO4
MOLAL(6) = MOLAL(6) - EXS4
GOTO 50
ELSE
EXS4 = EXS4 - MOLAL(6)
MOLAL(6) = ZERO
ENDIF
IF (MOLAL(5).GT.EXS4) THEN ! Adjust aqueous phase SO4
MOLAL(5) = MOLAL(5) - EXS4
GOTO 50
ELSE
EXS4 = EXS4 - MOLAL(5)
MOLAL(5) = ZERO
ENDIF
IF (CLC.GT.2d0*EXS4) THEN ! Adjust (NH4)3H(SO4)2(s)
CLC = CLC - EXS4/2d0 ! more solid than excess
GNH3 = GNH3 +1.5d0*EXS4! evaporate NH3 to gas phase
GOTO 50
ELSE ! less solid than excess
GNH3 = GNH3 + 1.5d0*CLC! evaporate NH3 to gas phase
EXS4 = EXS4 - 2d0*CLC ! reduce excess
CLC = ZERO ! zero salt concentration
ENDIF
IF (CNH4HS4.GT.EXS4) THEN ! Adjust NH4HSO4(s)
CNH4HS4 = CNH4HS4 - EXS4 ! more solid than excess
GNH3 = GNH3 + EXS4 ! evaporate NH3 to gas phase
GOTO 50
ELSE ! less solid than excess
GNH3 = GNH3 + CNH4HS4 ! evaporate NH3 to gas phase
EXS4 = EXS4 - CNH4HS4 ! reduce excess
CNH4HS4 = ZERO ! zero salt concentration
ENDIF
IF (CNH42S4.GT.EXS4) THEN ! Adjust (NH4)2SO4(s)
CNH42S4 = CNH42S4- EXS4 ! more solid than excess
GNH3 = GNH3 + 2.d0*EXS4! evaporate NH3 to gas phase
GOTO 50
ELSE ! less solid than excess
GNH3 = GNH3+2.d0*CNH42S4 ! evaporate NH3 to gas phase
EXS4 = EXS4 - CNH42S4 ! reduce excess
CNH42S4 = ZERO ! zero salt concentration
ENDIF
!
! *** RETURN **********************************************************
!
50 RETURN
END SUBROUTINE ADJUST
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCHA
! *** CALCULATES CHLORIDES SPECIATION
!
! HYDROCHLORIC ACID IN THE LIQUID PHASE IS ASSUMED A MINOR SPECIES,
! AND DOES NOT SIGNIFICANTLY PERTURB THE HSO4-SO4 EQUILIBRIUM. THE
! HYDROCHLORIC ACID DISSOLVED IS CALCULATED FROM THE
! HCL(G) <-> (H+) + (CL-)
! EQUILIBRIUM, USING THE (H+) FROM THE SULFATES.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCHA
implicit none
REAL(KIND=8) KAPA, X, DELT, DIAK, ALFA, GHCL
!C CHARACTER ERRINF*40
!
! *** CALCULATE HCL DISSOLUTION *****************************************
!
X = W(5)
DELT = 0.0d0
IF (WATER.GT.TINY) THEN
KAPA = MOLAL(1)
ALFA = XK3*R*TEMP*(WATER/GAMA(11))**2.0
DIAK = SQRT( (KAPA+ALFA)**2.0 + 4.0*ALFA*X)
DELT = 0.5*(-(KAPA+ALFA) + DIAK)
!C IF (DELT/KAPA.GT.0.1d0) THEN
!C WRITE (ERRINF,'(1PE10.3)') DELT/KAPA*100.0
!C CALL PUSHERR (0033, ERRINF)
!C ENDIF
ENDIF
!
! *** CALCULATE HCL SPECIATION IN THE GAS PHASE *************************
!
GHCL = MAX(X-DELT, 0.0d0) ! GAS HCL
!
! *** CALCULATE HCL SPECIATION IN THE LIQUID PHASE **********************
!
MOLAL(4) = DELT ! CL-
MOLAL(1) = MOLAL(1) + DELT ! H+
RETURN
!
! *** END OF SUBROUTINE CALCHA ******************************************
!
END SUBROUTINE CALCHA
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCHAP
! *** CALCULATES CHLORIDES SPECIATION
!
! HYDROCHLORIC ACID IN THE LIQUID PHASE IS ASSUMED A MINOR SPECIES,
! THAT DOES NOT SIGNIFICANTLY PERTURB THE HSO4-SO4 EQUILIBRIUM.
! THE HYDROCHLORIC ACID DISSOLVED IS CALCULATED FROM THE
! HCL(G) -> HCL(AQ) AND HCL(AQ) -> (H+) + (CL-)
! EQUILIBRIA, USING (H+) FROM THE SULFATES.
!
! THIS IS THE VERSION USED BY THE INVERSE PROBLEM SOVER
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCHAP
implicit none
REAL(KIND=8) ALFA, DELT
!
! *** IS THERE A LIQUID PHASE? ******************************************
!
IF (WATER.LE.TINY) RETURN
!
! *** CALCULATE HCL SPECIATION IN THE GAS PHASE *************************
!
CALL CALCCLAQ (MOLAL(4), MOLAL(1), DELT)
ALFA = XK3*R*TEMP*(WATER/GAMA(11))**2.0
GASAQ(3) = DELT
MOLAL(1) = MOLAL(1) - DELT
MOLAL(4) = MOLAL(4) - DELT
GHCL = MOLAL(1)*MOLAL(4)/ALFA
RETURN
!
! *** END OF SUBROUTINE CALCHAP *****************************************
!
END SUBROUTINE CALCHAP
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCNA
! *** CALCULATES NITRATES SPECIATION
!
! NITRIC ACID IN THE LIQUID PHASE IS ASSUMED A MINOR SPECIES, THAT
! DOES NOT SIGNIFICANTLY PERTURB THE HSO4-SO4 EQUILIBRIUM. THE NITRIC
! ACID DISSOLVED IS CALCULATED FROM THE HNO3(G) -> (H+) + (NO3-)
! EQUILIBRIUM, USING THE (H+) FROM THE SULFATES.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCNA
implicit none
REAL(KIND=8) X, DELT, DIAK, GHNO3, ALFA
REAL(KIND=8) KAPA
!C CHARACTER ERRINF*40
!
! *** CALCULATE HNO3 DISSOLUTION ****************************************
!
X = W(4)
DELT = 0.0d0
IF (WATER.GT.TINY) THEN
KAPA = MOLAL(1)
ALFA = XK4*R*TEMP*(WATER/GAMA(10))**2.0
DIAK = SQRT( (KAPA+ALFA)**2.0 + 4.0*ALFA*X)
DELT = 0.5*(-(KAPA+ALFA) + DIAK)
!C IF (DELT/KAPA.GT.0.1d0) THEN
!C WRITE (ERRINF,'(1PE10.3)') DELT/KAPA*100.0
!C CALL PUSHERR (0019, ERRINF) ! WARNING ERROR: NO SOLUTION
!C ENDIF
ENDIF
!
! *** CALCULATE HNO3 SPECIATION IN THE GAS PHASE ************************
!
GHNO3 = MAX(X-DELT, 0.0d0) ! GAS HNO3
!
! *** CALCULATE HNO3 SPECIATION IN THE LIQUID PHASE *********************
!
MOLAL(7) = DELT ! NO3-
MOLAL(1) = MOLAL(1) + DELT ! H+
RETURN
!
! *** END OF SUBROUTINE CALCNA ******************************************
!
END SUBROUTINE CALCNA
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCNAP
! *** CALCULATES NITRATES SPECIATION
!
! NITRIC ACID IN THE LIQUID PHASE IS ASSUMED A MINOR SPECIES, THAT
! DOES NOT SIGNIFICANTLY PERTURB THE HSO4-SO4 EQUILIBRIUM. THE NITRIC
! ACID DISSOLVED IS CALCULATED FROM THE HNO3(G) -> HNO3(AQ) AND
! HNO3(AQ) -> (H+) + (CL-) EQUILIBRIA, USING (H+) FROM THE SULFATES.
!
! THIS IS THE VERSION USED BY THE INVERSE PROBLEM SOVER
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCNAP
implicit none
REAL(KIND=8) ALFA, DELT
! *** IS THERE A LIQUID PHASE? ******************************************
!
IF (WATER.LE.TINY) RETURN
!
! *** CALCULATE HNO3 SPECIATION IN THE GAS PHASE ************************
!
CALL CALCNIAQ (MOLAL(7), MOLAL(1), DELT)
ALFA = XK4*R*TEMP*(WATER/GAMA(10))**2.0
GASAQ(3) = DELT
MOLAL(1) = MOLAL(1) - DELT
MOLAL(7) = MOLAL(7) - DELT
GHNO3 = MOLAL(1)*MOLAL(7)/ALFA
write (*,*) ALFA, MOLAL(1), MOLAL(7), GHNO3, DELT
RETURN
!
! *** END OF SUBROUTINE CALCNAP *****************************************
!
END SUBROUTINE CALCNAP
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCNH3
! *** CALCULATES AMMONIA IN GAS PHASE
!
! AMMONIA IN THE GAS PHASE IS ASSUMED A MINOR SPECIES, THAT
! DOES NOT SIGNIFICANTLY PERTURB THE AEROSOL EQUILIBRIUM.
! AMMONIA GAS IS CALCULATED FROM THE NH3(g) + (H+)(l) <==> (NH4+)(l)
! EQUILIBRIUM, USING (H+), (NH4+) FROM THE AEROSOL SOLUTION.
!
! THIS IS THE VERSION USED BY THE DIRECT PROBLEM
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCNH3
implicit none
REAL(KIND=8) BB, CC, DIAK, PSI
!
! *** IS THERE A LIQUID PHASE? ******************************************
!
IF (WATER.LE.TINY) RETURN
!
! *** CALCULATE NH3 SUBLIMATION *****************************************
!
A1 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
CHI1 = MOLAL(3)
CHI2 = MOLAL(1)
BB =(CHI2 + ONE/A1) ! a=1; b!=1; c!=1
CC =-CHI1/A1
DIAK = SQRT(BB*BB - 4.D0*CC) ! Always > 0
PSI = 0.5*(-BB + DIAK) ! One positive root
PSI = MAX(TINY, MIN(PSI,CHI1))! Constrict in acceptible range
!
! *** CALCULATE NH3 SPECIATION IN THE GAS PHASE *************************
!
GNH3 = PSI ! GAS HNO3
!
! *** CALCULATE NH3 AFFECT IN THE LIQUID PHASE **************************
!
MOLAL(3) = CHI1 - PSI ! NH4+
MOLAL(1) = CHI2 + PSI ! H+
RETURN
!
! *** END OF SUBROUTINE CALCNH3 *****************************************
!
END SUBROUTINE CALCNH3
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCNH3P
! *** CALCULATES AMMONIA IN GAS PHASE
!
! AMMONIA GAS IS CALCULATED FROM THE NH3(g) + (H+)(l) <==> (NH4+)(l)
! EQUILIBRIUM, USING (H+), (NH4+) FROM THE AEROSOL SOLUTION.
!
! THIS IS THE VERSION USED BY THE INVERSE PROBLEM SOLVER
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCNH3P
implicit none
!
! *** IS THERE A LIQUID PHASE? ******************************************
!
IF (WATER.LE.TINY) RETURN
! *** CALCULATE NH3 GAS PHASE CONCENTRATION *****************************
!
A1 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
GNH3 = MOLAL(3)/MOLAL(1)/A1
RETURN
!
! *** END OF SUBROUTINE CALCNH3P ****************************************
!
END SUBROUTINE CALCNH3P
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCNHA
!
! THIS SUBROUTINE CALCULATES THE DISSOLUTION OF HCL, HNO3 AT
! THE PRESENCE OF (H,SO4). HCL, HNO3 ARE CONSIDERED MINOR SPECIES,
! THAT DO NOT SIGNIFICANTLY AFFECT THE EQUILIBRIUM POINT.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCNHA
implicit none
REAL(KIND=8) M1, M2, M3
REAL(KIND=8) DELCL, DELNO, OMEGA, C1, C2, C3
INTEGER ISLV
CHARACTER ERRINF*40
!
! *** SPECIAL CASE; WATER=ZERO ******************************************
!
IF (WATER.LE.TINY) THEN
GOTO 55
!
! *** SPECIAL CASE; HCL=HNO3=ZERO ***************************************
!
ELSEIF (W(5).LE.TINY .AND. W(4).LE.TINY) THEN
GOTO 60
!
! *** SPECIAL CASE; HCL=ZERO ********************************************
!
ELSE IF (W(5).LE.TINY) THEN
CALL CALCNA ! CALL HNO3 DISSOLUTION ROUTINE
GOTO 60
!
! *** SPECIAL CASE; HNO3=ZERO *******************************************
!
ELSE IF (W(4).LE.TINY) THEN
CALL CALCHA ! CALL HCL DISSOLUTION ROUTINE
GOTO 60
ENDIF
!
! *** CALCULATE EQUILIBRIUM CONSTANTS ***********************************
!
A3 = XK4*R*TEMP*(WATER/GAMA(10))**2.0 ! HNO3
A4 = XK3*R*TEMP*(WATER/GAMA(11))**2.0 ! HCL
!
! *** CALCULATE CUBIC EQUATION COEFFICIENTS *****************************
!
DELCL = ZERO
DELNO = ZERO
OMEGA = MOLAL(1) ! H+
CHI3 = W(4) ! HNO3
CHI4 = W(5) ! HCL
C1 = A3*CHI3
C2 = A4*CHI4
C3 = A3 - A4
M1 = (C1 + C2 + (OMEGA+A4)*C3)/C3
M2 = ((OMEGA+A4)*C2 - A4*C3*CHI4)/C3
M3 =-A4*C2*CHI4/C3
!
! *** CALCULATE ROOTS ***************************************************
!
CALL POLY3 (M1, M2, M3, DELCL, ISLV) ! HCL DISSOLUTION
IF (ISLV.NE.0) THEN
DELCL = TINY ! TINY AMOUNTS OF HCL ASSUMED WHEN NO ROOT
WRITE (ERRINF,'(1PE7.1)') TINY
CALL PUSHERR (0022, ERRINF) ! WARNING ERROR: NO SOLUTION
ENDIF
DELCL = MIN(DELCL, CHI4)
DELNO = C1*DELCL/(C2 + C3*DELCL)
DELNO = MIN(DELNO, CHI3)
IF (DELCL.LT.ZERO .OR. DELNO.LT.ZERO .OR.&
DELCL.GT.CHI4 .OR. DELNO.GT.CHI3 ) THEN
DELCL = TINY ! TINY AMOUNTS OF HCL ASSUMED WHEN NO ROOT
DELNO = TINY
WRITE (ERRINF,'(1PE7.1)') TINY
CALL PUSHERR (0022, ERRINF) ! WARNING ERROR: NO SOLUTION
ENDIF
!CC
!CC *** COMPARE DELTA TO TOTAL H+ ; ESTIMATE EFFECT TO HSO4 ***************
!CC
!C IF ((DELCL+DELNO)/MOLAL(1).GT.0.1d0) THEN
!C WRITE (ERRINF,'(1PE10.3)') (DELCL+DELNO)/MOLAL(1)*100.0
!C CALL PUSHERR (0021, ERRINF)
!C ENDIF
!
! *** EFFECT ON LIQUID PHASE ********************************************
!
50 MOLAL(1) = MOLAL(1) + (DELNO+DELCL) ! H+ CHANGE
MOLAL(4) = MOLAL(4) + DELCL ! CL- CHANGE
MOLAL(7) = MOLAL(7) + DELNO ! NO3- CHANGE
!
! *** EFFECT ON GAS PHASE ***********************************************
!
55 GHCL = MAX(W(5) - MOLAL(4), TINY)
GHNO3 = MAX(W(4) - MOLAL(7), TINY)
60 RETURN
!
! *** END OF SUBROUTINE CALCNHA *****************************************
!
END SUBROUTINE CALCNHA
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCNHP
!
! THIS SUBROUTINE CALCULATES THE GAS PHASE NITRIC AND HYDROCHLORIC
! ACID. CONCENTRATIONS ARE CALCULATED FROM THE DISSOLUTION
! EQUILIBRIA, USING (H+), (Cl-), (NO3-) IN THE AEROSOL PHASE.
!
! THIS IS THE VERSION USED BY THE INVERSE PROBLEM SOLVER
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCNHP
implicit none
REAL(KIND=8) DELT
!
! *** IS THERE A LIQUID PHASE? ******************************************
!
IF (WATER.LE.TINY) RETURN
!
! *** CALCULATE EQUILIBRIUM CONSTANTS ***********************************
!
A3 = XK3*R*TEMP*(WATER/GAMA(11))**2.0
A4 = XK4*R*TEMP*(WATER/GAMA(10))**2.0
MOLAL(1) = MOLAL(1) + WAER(4) + WAER(5) ! H+ increases because NO3, Cl are added.
!
! *** CALCULATE CONCENTRATIONS ******************************************
! *** ASSUME THAT 'DELT' FROM HNO3 >> 'DELT' FROM HCL
!
CALL CALCNIAQ (WAER(4), MOLAL(1)+MOLAL(7)+MOLAL(4), DELT)
MOLAL(1) = MOLAL(1) - DELT
MOLAL(7) = WAER(4) - DELT ! NO3- = Waer(4) minus any turned into (HNO3aq)
GASAQ(3) = DELT
CALL CALCCLAQ (WAER(5), MOLAL(1)+MOLAL(7)+MOLAL(4), DELT)
MOLAL(1) = MOLAL(1) - DELT
MOLAL(4) = WAER(5) - DELT ! Cl- = Waer(4) minus any turned into (HNO3aq)
GASAQ(2) = DELT
GHNO3 = MOLAL(1)*MOLAL(7)/A4
GHCL = MOLAL(1)*MOLAL(4)/A3
RETURN
!
! *** END OF SUBROUTINE CALCNHP *****************************************
!
END SUBROUTINE CALCNHP
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCAMAQ
! *** THIS SUBROUTINE CALCULATES THE NH3(aq) GENERATED FROM (H,NH4+).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCAMAQ (NH4I, OHI, DELT)
implicit none
REAL(KIND=8) NH4I, OHI, DELT, DEL1, DEL2
REAL(KIND=8) A22, AKW, OM1, OM2, BB, CC, DD
!C CHARACTER ERRINF*40
!
! *** EQUILIBRIUM CONSTANTS
!
A22 = XK22/XKW/WATER*(GAMA(8)/GAMA(9))**2. ! GAMA(NH3) ASSUMED 1
AKW = XKW *RH*WATER*WATER
!
! *** FIND ROOT
!
OM1 = NH4I
OM2 = OHI
BB =-(OM1+OM2+A22*AKW)
CC = OM1*OM2
DD = SQRT(BB*BB-4.D0*CC)
DEL1 = 0.5D0*(-BB - DD)
DEL2 = 0.5D0*(-BB + DD)
!
! *** GET APPROPRIATE ROOT.
!
IF (DEL1.LT.ZERO) THEN
IF (DEL2.GT.NH4I .OR. DEL2.GT.OHI) THEN
DELT = ZERO
ELSE
DELT = DEL2
ENDIF
ELSE
DELT = DEL1
ENDIF
!C
!C *** COMPARE DELTA TO TOTAL NH4+ ; ESTIMATE EFFECT *********************
!C
!C IF (DELTA/HYD.GT.0.1d0) THEN
!C WRITE (ERRINF,'(1PE10.3)') DELTA/HYD*100.0
!C CALL PUSHERR (0020, ERRINF)
!C ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCAMAQ ****************************************
!
END SUBROUTINE CALCAMAQ
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCAMAQ2
!
! THIS SUBROUTINE CALCULATES THE NH3(aq) GENERATED FROM (H,NH4+).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCAMAQ2 (GGNH3, NH4I, OHI, NH3AQ)
implicit none
REAL(KIND=8) GGNH3, NH4I, OHI, NH3AQ
REAL(KIND=8) A22, AKW, ALF1, ALF2
REAL(KIND=8) BB, CC, DEL
!
! *** EQUILIBRIUM CONSTANTS
!
A22 = XK22/XKW/WATER*(GAMA(8)/GAMA(9))**2. ! GAMA(NH3) ASSUMED 1
AKW = XKW *RH*WATER*WATER
!
! *** FIND ROOT
!
ALF1 = NH4I - GGNH3
ALF2 = GGNH3
BB = ALF1 + A22*AKW
CC =-A22*AKW*ALF2
DEL = 0.5D0*(-BB + SQRT(BB*BB-4.D0*CC))
!
! *** ADJUST CONCENTRATIONS
!
NH4I = ALF1 + DEL
OHI = DEL
IF (OHI.LE.TINY) OHI = SQRT(AKW) ! If solution is neutral.
NH3AQ = ALF2 - DEL
RETURN
!
! *** END OF SUBROUTINE CALCAMAQ2 ****************************************
!
END SUBROUTINE CALCAMAQ2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCCLAQ
!
! THIS SUBROUTINE CALCULATES THE HCL(aq) GENERATED FROM (H+,CL-).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCCLAQ (CLI, HI, DELT)
implicit none
REAL(KIND=8) CLI, HI, DELT
REAL(KIND=8) A32, OM1, OM2, BB, CC, DD, DEL1, DEL2
!
! *** EQUILIBRIUM CONSTANTS
!
A32 = XK32*WATER/(GAMA(11))**2. ! GAMA(HCL) ASSUMED 1
!
! *** FIND ROOT
!
OM1 = CLI
OM2 = HI
BB =-(OM1+OM2+A32)
CC = OM1*OM2
DD = SQRT(BB*BB-4.D0*CC)
DEL1 = 0.5D0*(-BB - DD)
DEL2 = 0.5D0*(-BB + DD)
!
! *** GET APPROPRIATE ROOT.
!
IF (DEL1.LT.ZERO) THEN
IF (DEL2.LT.ZERO .OR. DEL2.GT.CLI .OR. DEL2.GT.HI) THEN
DELT = ZERO
ELSE
DELT = DEL2
ENDIF
ELSE
DELT = DEL1
ENDIF
RETURN
!
! *** END OF SUBROUTINE CALCCLAQ ****************************************
!
END SUBROUTINE CALCCLAQ
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCCLAQ2
!
! THIS SUBROUTINE CALCULATES THE HCL(aq) GENERATED FROM (H+,CL-).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!====================================================================
!
SUBROUTINE CALCCLAQ2 (GGCL, CLI, HI, CLAQ)
implicit none
REAL(KIND=8) GGCL, CLI, HI, CLAQ
REAL(KIND=8) A32, AKW, ALF1, ALF2, COEF, DEL1
!
! *** EQUILIBRIUM CONSTANTS
!
A32 = XK32*WATER/(GAMA(11))**2. ! GAMA(HCL) ASSUMED 1
AKW = XKW *RH*WATER*WATER
!
! *** FIND ROOT
!
ALF1 = CLI - GGCL
ALF2 = GGCL
COEF = (ALF1+A32)
DEL1 = 0.5*(-COEF + SQRT(COEF*COEF+4.D0*A32*ALF2))
!
! *** CORRECT CONCENTRATIONS
!
CLI = ALF1 + DEL1
HI = DEL1
IF (HI.LE.TINY) HI = SQRT(AKW) ! If solution is neutral.
CLAQ = ALF2 - DEL1
RETURN
!
! *** END OF SUBROUTINE CALCCLAQ2 ****************************************
!
END SUBROUTINE CALCCLAQ2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCNIAQ
!
! THIS SUBROUTINE CALCULATES THE HNO3(aq) GENERATED FROM (H,NO3-).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCNIAQ (NO3I, HI, DELT)
implicit none
REAL(KIND=8) NO3I, HI, DELT
REAL(KIND=8) A42, OM1, OM2, BB, CC, DD, DEL1, DEL2
!
! *** EQUILIBRIUM CONSTANTS
!
A42 = XK42*WATER/(GAMA(10))**2. ! GAMA(HNO3) ASSUMED 1
!
! *** FIND ROOT
!
OM1 = NO3I
OM2 = HI
BB =-(OM1+OM2+A42)
CC = OM1*OM2
DD = SQRT(BB*BB-4.D0*CC)
DEL1 = 0.5D0*(-BB - DD)
DEL2 = 0.5D0*(-BB + DD)
!
! *** GET APPROPRIATE ROOT.
!
IF (DEL1.LT.ZERO .OR. DEL1.GT.HI .OR. DEL1.GT.NO3I) THEN
DELT = ZERO
ELSE
DELT = DEL1
RETURN
ENDIF
IF (DEL2.LT.ZERO .OR. DEL2.GT.NO3I .OR. DEL2.GT.HI) THEN
DELT = ZERO
ELSE
DELT = DEL2
ENDIF
RETURN
!
! *** END OF SUBROUTINE CALCNIAQ ****************************************
!
END SUBROUTINE CALCNIAQ
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCNIAQ2
!
! THIS SUBROUTINE CALCULATES THE UNDISSOCIATED HNO3(aq)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ)
implicit none
REAL(KIND=8) GGNO3, NO3I, HI, NO3AQ
REAL(KIND=8) A42, AKW, ALF1, ALF2, ALF3
REAL(KIND=8) BB, CC, DEL1
!
!
! *** EQUILIBRIUM CONSTANTS
!
A42 = XK42*WATER/(GAMA(10))**2. ! GAMA(HNO3) ASSUMED 1
AKW = XKW *RH*WATER*WATER
!
! *** FIND ROOT
!
ALF1 = NO3I - GGNO3
ALF2 = GGNO3
ALF3 = HI
BB = ALF3 + ALF1 + A42
CC = ALF3*ALF1 - A42*ALF2
DEL1 = 0.5*(-BB + SQRT(BB*BB-4.D0*CC))
!
! *** CORRECT CONCENTRATIONS
!
NO3I = ALF1 + DEL1
HI = ALF3 + DEL1
IF (HI.LE.TINY) HI = SQRT(AKW) ! If solution is neutral.
NO3AQ = ALF2 - DEL1
RETURN
!
! *** END OF SUBROUTINE CALCNIAQ2 ****************************************
!
END SUBROUTINE CALCNIAQ2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCMR
! *** THIS SUBROUTINE CALCULATES:
! 1. ION PAIR CONCENTRATIONS (FROM [MOLAR] ARRAY)
! 2. WATER CONTENT OF LIQUID AEROSOL PHASE (FROM ZSR CORRELATION)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCMR
implicit none
CHARACTER SC*1
REAL(KIND=8) SO4I, HSO4I, AML5, TOTS4, FRNH4, FRNO3, FRCL
INTEGER I
! *** CALCULATE ION PAIR CONCENTRATIONS ACCORDING TO SPECIFIC CASE ****
!
SC =SCASE(1:1) ! SULRAT & SODRAT case
!
! *** NH4-SO4 SYSTEM ; SULFATE POOR CASE
!
IF (SC.EQ.'A') THEN
MOLALR(4) = MOLAL(5)+MOLAL(6) ! (NH4)2SO4 - CORRECT FOR SO4 TO HSO4
!
! *** NH4-SO4 SYSTEM ; SULFATE RICH CASE ; NO FREE ACID
!
ELSE IF (SC.EQ.'B') THEN
SO4I = MOLAL(5)-MOLAL(1) ! CORRECT FOR HSO4 DISSOCIATION
HSO4I = MOLAL(6)+MOLAL(1)
IF (SO4I.LT.HSO4I) THEN
MOLALR(13) = SO4I ! [LC] = [SO4]
MOLALR(9) = MAX(HSO4I-SO4I, ZERO) ! NH4HSO4
ELSE
MOLALR(13) = HSO4I ! [LC] = [HSO4]
MOLALR(4) = MAX(SO4I-HSO4I, ZERO) ! (NH4)2SO4
ENDIF
!
! *** NH4-SO4 SYSTEM ; SULFATE RICH CASE ; FREE ACID
!
ELSE IF (SC.EQ.'C') THEN
MOLALR(9) = MOLAL(3) ! NH4HSO4
MOLALR(7) = MAX(W(2)-W(3), ZERO) ! H2SO4
!
! *** NH4-SO4-NO3 SYSTEM ; SULFATE POOR CASE
!
ELSE IF (SC.EQ.'D') THEN
MOLALR(4) = MOLAL(5) + MOLAL(6) ! (NH4)2SO4
AML5 = MOLAL(3)-2.D0*MOLALR(4) ! "free" NH4
MOLALR(5) = MAX(MIN(AML5,MOLAL(7)), ZERO)! NH4NO3 = MIN("free", NO3)
!
! *** NH4-SO4-NO3 SYSTEM ; SULFATE RICH CASE ; NO FREE ACID
!
ELSE IF (SC.EQ.'E') THEN
SO4I = MAX(MOLAL(5)-MOLAL(1),ZERO) ! FROM HSO4 DISSOCIATION
HSO4I = MOLAL(6)+MOLAL(1)
IF (SO4I.LT.HSO4I) THEN
MOLALR(13) = SO4I ! [LC] = [SO4]
MOLALR(9) = MAX(HSO4I-SO4I, ZERO) ! NH4HSO4
ELSE
MOLALR(13) = HSO4I ! [LC] = [HSO4]
MOLALR(4) = MAX(SO4I-HSO4I, ZERO) ! (NH4)2SO4
ENDIF
!
! *** NH4-SO4-NO3 SYSTEM ; SULFATE RICH CASE ; FREE ACID
!
ELSE IF (SC.EQ.'F') THEN
MOLALR(9) = MOLAL(3) ! NH4HSO4
MOLALR(7) = MAX(MOLAL(5)+MOLAL(6)-MOLAL(3),ZERO) ! H2SO4
!
! *** NA-NH4-SO4-NO3-CL SYSTEM ; SULFATE POOR ; SODIUM POOR CASE
!
ELSE IF (SC.EQ.'G') THEN
MOLALR(2) = 0.5*MOLAL(2) ! NA2SO4
TOTS4 = MOLAL(5)+MOLAL(6) ! Total SO4
MOLALR(4) = MAX(TOTS4 - MOLALR(2), ZERO) ! (NH4)2SO4
FRNH4 = MAX(MOLAL(3) - 2.D0*MOLALR(4), ZERO)
MOLALR(5) = MIN(MOLAL(7),FRNH4) ! NH4NO3
FRNH4 = MAX(FRNH4 - MOLALR(5), ZERO)
MOLALR(6) = MIN(MOLAL(4), FRNH4) ! NH4CL
!
! *** NA-NH4-SO4-NO3-CL SYSTEM ; SULFATE POOR ; SODIUM RICH CASE
! *** RETREIVE DISSOLVED SALTS DIRECTLY FROM COMMON BLOCK /SOLUT/
!
ELSE IF (SC.EQ.'H') THEN
MOLALR(1) = PSI7 ! NACL
MOLALR(2) = PSI1 ! NA2SO4
MOLALR(3) = PSI8 ! NANO3
MOLALR(4) = ZERO ! (NH4)2SO4
FRNO3 = MAX(MOLAL(7) - MOLALR(3), ZERO) ! "FREE" NO3
FRCL = MAX(MOLAL(4) - MOLALR(1), ZERO) ! "FREE" CL
MOLALR(5) = MIN(MOLAL(3),FRNO3) ! NH4NO3
FRNH4 = MAX(MOLAL(3) - MOLALR(5), ZERO) ! "FREE" NH3
MOLALR(6) = MIN(FRCL, FRNH4) ! NH4CL
!
! *** NA-NH4-SO4-NO3-CL SYSTEM ; SULFATE RICH CASE ; NO FREE ACID
! *** RETREIVE DISSOLVED SALTS DIRECTLY FROM COMMON BLOCK /SOLUT/
!
ELSE IF (SC.EQ.'I') THEN
MOLALR(04) = PSI5 ! (NH4)2SO4
MOLALR(02) = PSI4 ! NA2SO4
MOLALR(09) = PSI1 ! NH4HSO4
MOLALR(12) = PSI3 ! NAHSO4
MOLALR(13) = PSI2 ! LC
!
! *** NA-NH4-SO4-NO3-CL SYSTEM ; SULFATE RICH CASE ; FREE ACID
!
ELSE IF (SC.EQ.'J') THEN
MOLALR(09) = MOLAL(3) ! NH4HSO4
MOLALR(12) = MOLAL(2) ! NAHSO4
MOLALR(07) = MOLAL(5)+MOLAL(6)-MOLAL(3)-MOLAL(2) ! H2SO4
MOLALR(07) = MAX(MOLALR(07),ZERO)
!
! ======= REVERSE PROBLEMS ===========================================
!
! *** NH4-SO4-NO3 SYSTEM ; SULFATE POOR CASE
!
ELSE IF (SC.EQ.'N') THEN
MOLALR(4) = MOLAL(5) + MOLAL(6) ! (NH4)2SO4
AML5 = WAER(3)-2.D0*MOLALR(4) ! "free" NH4
MOLALR(5) = MAX(MIN(AML5,WAER(4)), ZERO) ! NH4NO3 = MIN("free", NO3)
!
! *** NH4-SO4-NO3-NA-CL SYSTEM ; SULFATE POOR, SODIUM POOR CASE
!
ELSE IF (SC.EQ.'Q') THEN
MOLALR(2) = PSI1 ! NA2SO4
MOLALR(4) = PSI6 ! (NH4)2SO4
MOLALR(5) = PSI5 ! NH4NO3
MOLALR(6) = PSI4 ! NH4CL
!
! *** NH4-SO4-NO3-NA-CL SYSTEM ; SULFATE POOR, SODIUM RICH CASE
!
ELSE IF (SC.EQ.'R') THEN
MOLALR(1) = PSI3 ! NACL
MOLALR(2) = PSI1 ! NA2SO4
MOLALR(3) = PSI2 ! NANO3
MOLALR(4) = ZERO ! (NH4)2SO4
MOLALR(5) = PSI5 ! NH4NO3
MOLALR(6) = PSI4 ! NH4CL
!
! *** UNKNOWN CASE
!
ELSE
CALL PUSHERR (1001, ' ') ! FATAL ERROR: CASE NOT SUPPORTED
ENDIF
!
! *** CALCULATE WATER CONTENT ; ZSR CORRELATION ***********************
!
WATER = ZERO
DO 10 I=1,NPAIR
WATER = WATER + MOLALR(I)/M0(I)
10 CONTINUE
WATER = MAX(WATER, TINY)
!
RETURN
!
! *** END OF SUBROUTINE CALCMR ******************************************
!
END SUBROUTINE CALCMR
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCMDRH
!
! THIS IS THE CASE WHERE THE RELATIVE HUMIDITY IS IN THE MUTUAL
! DRH REGION. THE SOLUTION IS ASSUMED TO BE THE SUM OF TWO WEIGHTED
! SOLUTIONS ; THE 'DRY' SOLUTION (SUBROUTINE DRYCASE) AND THE
! 'SATURATED LIQUID' SOLUTION (SUBROUTINE LIQCASE).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCMDRH (RHI, RHDRY, RHLIQ, DRYCASE, LIQCASE)
implicit none
REAL(KIND=8) RHI, RHDRY, RHLIQ!, DRYCASE, LIQCASE
REAL(KIND=8) WF, ONEMWF
REAL(KIND=8) CNH42SO, CNH4HSO, CLCO, CNH4N3O, CNH4CLO, CNA2SO
REAL(KIND=8) CNAHSO, CNANO, CNACLO, GNH3O, GHNO3O, GHCLO
REAL(KIND=8) DAMSUL, DSOSUL, DAMBIS, DSOBIS, DLC, DAMNIT, DAMCHL
REAL(KIND=8) DSONIT, DSOCHL, DAMG, DHAG, DNAG
INTEGER I
EXTERNAL DRYCASE, LIQCASE
!
! *** FIND WEIGHT FACTOR **********************************************
!
IF (WFTYP.EQ.0) THEN
WF = ONE
ELSEIF (WFTYP.EQ.1) THEN
WF = 0.5D0
ELSE
WF = (RHLIQ-RHI)/(RHLIQ-RHDRY)
ENDIF
ONEMWF = ONE - WF
!
! *** FIND FIRST SECTION ; DRY ONE ************************************
!
CALL DRYCASE
IF (ABS(ONEMWF).LE.1D-5) GOTO 200 ! DRY AEROSOL
!
CNH42SO = CNH42S4 ! FIRST (DRY) SOLUTION
CNH4HSO = CNH4HS4
CLCO = CLC
CNH4N3O = CNH4NO3
CNH4CLO = CNH4CL
CNA2SO = CNA2SO4
CNAHSO = CNAHSO4
CNANO = CNANO3
CNACLO = CNACL
GNH3O = GNH3
GHNO3O = GHNO3
GHCLO = GHCL
!
! *** FIND SECOND SECTION ; DRY & LIQUID ******************************
!
CNH42S4 = ZERO
CNH4HS4 = ZERO
CLC = ZERO
CNH4NO3 = ZERO
CNH4CL = ZERO
CNA2SO4 = ZERO
CNAHSO4 = ZERO
CNANO3 = ZERO
CNACL = ZERO
GNH3 = ZERO
GHNO3 = ZERO
GHCL = ZERO
CALL LIQCASE ! SECOND (LIQUID) SOLUTION
!
! *** ADJUST THINGS FOR THE CASE THAT THE LIQUID SUB PREDICTS DRY AEROSOL
!
IF (WATER.LE.TINY) THEN
DO 100 I=1,NIONS
MOLAL(I)= ZERO ! Aqueous phase
100 CONTINUE
WATER = ZERO
!
CNH42S4 = CNH42SO ! Solid phase
CNA2SO4 = CNA2SO
CNAHSO4 = CNAHSO
CNH4HS4 = CNH4HSO
CLC = CLCO
CNH4NO3 = CNH4N3O
CNANO3 = CNANO
CNACL = CNACLO
CNH4CL = CNH4CLO
!
GNH3 = GNH3O ! Gas phase
GHNO3 = GHNO3O
GHCL = GHCLO
!
GOTO 200
ENDIF
!
! *** FIND SALT DISSOLUTIONS BETWEEN DRY & LIQUID SOLUTIONS.
!
DAMSUL = CNH42SO - CNH42S4
DSOSUL = CNA2SO - CNA2SO4
DAMBIS = CNH4HSO - CNH4HS4
DSOBIS = CNAHSO - CNAHSO4
DLC = CLCO - CLC
DAMNIT = CNH4N3O - CNH4NO3
DAMCHL = CNH4CLO - CNH4CL
DSONIT = CNANO - CNANO3
DSOCHL = CNACLO - CNACL
!
! *** FIND GAS DISSOLUTIONS BETWEEN DRY & LIQUID SOLUTIONS.
!
DAMG = GNH3O - GNH3
DHAG = GHCLO - GHCL
DNAG = GHNO3O - GHNO3
!
! *** FIND SOLUTION AT MDRH BY WEIGHTING DRY & LIQUID SOLUTIONS.
!
! LIQUID
!
MOLAL(1)= ONEMWF*MOLAL(1) ! H+
MOLAL(2)= ONEMWF*(2.D0*DSOSUL + DSOBIS + DSONIT + DSOCHL) ! NA+
MOLAL(3)= ONEMWF*(2.D0*DAMSUL + DAMG + DAMBIS + DAMCHL +&
3.D0*DLC + DAMNIT ) ! NH4+
MOLAL(4)= ONEMWF*( DAMCHL + DSOCHL + DHAG) ! CL-
MOLAL(5)= ONEMWF*( DAMSUL + DSOSUL + DLC - MOLAL(6)) ! SO4-- !VB 17 Sept 2001
MOLAL(6)= ONEMWF*( MOLAL(6) + DSOBIS + DAMBIS + DLC) ! HSO4-
MOLAL(7)= ONEMWF*( DAMNIT + DSONIT + DNAG) ! NO3-
WATER = ONEMWF*WATER
!
! SOLID
!
CNH42S4 = WF*CNH42SO + ONEMWF*CNH42S4
CNA2SO4 = WF*CNA2SO + ONEMWF*CNA2SO4
CNAHSO4 = WF*CNAHSO + ONEMWF*CNAHSO4
CNH4HS4 = WF*CNH4HSO + ONEMWF*CNH4HS4
CLC = WF*CLCO + ONEMWF*CLC
CNH4NO3 = WF*CNH4N3O + ONEMWF*CNH4NO3
CNANO3 = WF*CNANO + ONEMWF*CNANO3
CNACL = WF*CNACLO + ONEMWF*CNACL
CNH4CL = WF*CNH4CLO + ONEMWF*CNH4CL
!
! GAS
!
GNH3 = WF*GNH3O + ONEMWF*GNH3
GHNO3 = WF*GHNO3O + ONEMWF*GHNO3
GHCL = WF*GHCLO + ONEMWF*GHCL
!
! *** RETURN POINT
!
200 RETURN
!
! *** END OF SUBROUTINE CALCMDRH ****************************************
!
END SUBROUTINE CALCMDRH
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCMDRP
!
! THIS IS THE CASE WHERE THE RELATIVE HUMIDITY IS IN THE MUTUAL
! DRH REGION. THE SOLUTION IS ASSUMED TO BE THE SUM OF TWO WEIGHTED
! SOLUTIONS ; THE 'DRY' SOLUTION (SUBROUTINE DRYCASE) AND THE
! 'SATURATED LIQUID' SOLUTION (SUBROUTINE LIQCASE).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCMDRP (RHI, RHDRY, RHLIQ, DRYCASE, LIQCASE)
implicit none
REAL(KIND=8) RHI, RHDRY, RHLIQ!, DRYCASE, LIQCASE
REAL(KIND=8) WF, ONEMWF
REAL(KIND=8) CNH42SO, CNH4HSO, CLCO, CNH4N3O, CNH4CLO, CNA2SO
REAL(KIND=8) CNAHSO, CNANO, CNACLO
REAL(KIND=8) DAMBIS, DSOBIS, DLC
REAL(KIND=8) HIEQ, HIEN
INTEGER I
EXTERNAL DRYCASE, LIQCASE
!
! *** FIND WEIGHT FACTOR **********************************************
!
IF (WFTYP.EQ.0) THEN
WF = ONE
ELSEIF (WFTYP.EQ.1) THEN
WF = 0.5D0
ELSE
WF = (RHLIQ-RHI)/(RHLIQ-RHDRY)
ENDIF
ONEMWF = ONE - WF
!
! *** FIND FIRST SECTION ; DRY ONE ************************************
!
CALL DRYCASE
IF (ABS(ONEMWF).LE.1D-5) GOTO 200 ! DRY AEROSOL
!
CNH42SO = CNH42S4 ! FIRST (DRY) SOLUTION
CNH4HSO = CNH4HS4
CLCO = CLC
CNH4N3O = CNH4NO3
CNH4CLO = CNH4CL
CNA2SO = CNA2SO4
CNAHSO = CNAHSO4
CNANO = CNANO3
CNACLO = CNACL
!
! *** FIND SECOND SECTION ; DRY & LIQUID ******************************
!
CNH42S4 = ZERO
CNH4HS4 = ZERO
CLC = ZERO
CNH4NO3 = ZERO
CNH4CL = ZERO
CNA2SO4 = ZERO
CNAHSO4 = ZERO
CNANO3 = ZERO
CNACL = ZERO
GNH3 = ZERO
GHNO3 = ZERO
GHCL = ZERO
CALL LIQCASE ! SECOND (LIQUID) SOLUTION
!
! *** ADJUST THINGS FOR THE CASE THAT THE LIQUID SUB PREDICTS DRY AEROSOL
!
IF (WATER.LE.TINY) THEN
WATER = ZERO
DO 100 I=1,NIONS
MOLAL(I)= ZERO
100 CONTINUE
CALL DRYCASE
GOTO 200
ENDIF
!
! *** FIND SALT DISSOLUTIONS BETWEEN DRY & LIQUID SOLUTIONS.
!
DAMBIS = CNH4HSO - CNH4HS4
DSOBIS = CNAHSO - CNAHSO4
DLC = CLCO - CLC
!
! *** FIND SOLUTION AT MDRH BY WEIGHTING DRY & LIQUID SOLUTIONS.
!
! *** SOLID
!
CNH42S4 = WF*CNH42SO + ONEMWF*CNH42S4
CNA2SO4 = WF*CNA2SO + ONEMWF*CNA2SO4
CNAHSO4 = WF*CNAHSO + ONEMWF*CNAHSO4
CNH4HS4 = WF*CNH4HSO + ONEMWF*CNH4HS4
CLC = WF*CLCO + ONEMWF*CLC
CNH4NO3 = WF*CNH4N3O + ONEMWF*CNH4NO3
CNANO3 = WF*CNANO + ONEMWF*CNANO3
CNACL = WF*CNACLO + ONEMWF*CNACL
CNH4CL = WF*CNH4CLO + ONEMWF*CNH4CL
!
! *** LIQUID
!
WATER = ONEMWF*WATER
!
MOLAL(2)= WAER(1) - 2.D0*CNA2SO4 - CNAHSO4 - CNANO3 - &
CNACL ! NA+
MOLAL(3)= WAER(3) - 2.D0*CNH42S4 - CNH4HS4 - CNH4CL - &
3.D0*CLC - CNH4NO3 ! NH4+
MOLAL(4)= WAER(5) - CNACL - CNH4CL ! CL-
MOLAL(7)= WAER(4) - CNANO3 - CNH4NO3 ! NO3-
MOLAL(6)= ONEMWF*(MOLAL(6) + DSOBIS + DAMBIS + DLC) ! HSO4-
MOLAL(5)= WAER(2) - MOLAL(6) - CLC - CNH42S4 - CNA2SO4 ! SO4--
!
A8 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
IF (MOLAL(5).LE.TINY) THEN
HIEQ = SQRT(XKW *RH*WATER*WATER) ! Neutral solution
ELSE
HIEQ = A8*MOLAL(6)/MOLAL(5)
ENDIF
HIEN = MOLAL(4) + MOLAL(7) + MOLAL(6) + 2.D0*MOLAL(5) -&
MOLAL(2) - MOLAL(3)
MOLAL(1)= MAX (HIEQ, HIEN) ! H+
!
! *** GAS (ACTIVITY COEFS FROM LIQUID SOLUTION)
!
A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
!
GNH3 = MOLAL(3)/MAX(MOLAL(1),TINY)/A2
GHNO3 = MOLAL(1)*MOLAL(7)/A3
GHCL = MOLAL(1)*MOLAL(4)/A4
!
200 RETURN
!
! *** END OF SUBROUTINE CALCMDRP ****************************************
!
END SUBROUTINE CALCMDRP
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCHS4
! *** THIS SUBROUTINE CALCULATES THE HSO4 GENERATED FROM (H,SO4).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCHS4 (HI, SO4I, HSO4I, DELTA)
implicit none
REAL(KIND=8) HI, SO4I, HSO4I, DELTA
REAL(KIND=8) BB, CC, DD, SQDD, DELTA1, DELTA2
!C CHARACTER ERRINF*40
!
! *** IF TOO LITTLE WATER, DONT SOLVE
!
IF (WATER.LE.1d1*TINY) THEN
DELTA = ZERO
RETURN
ENDIF
!
! *** CALCULATE HSO4 SPECIATION *****************************************
!
A8 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
!
BB =-(HI + SO4I + A8)
CC = HI*SO4I - HSO4I*A8
DD = BB*BB - 4.D0*CC
!
IF (DD.GE.ZERO) THEN
SQDD = SQRT(DD)
DELTA1 = 0.5*(-BB + SQDD)
DELTA2 = 0.5*(-BB - SQDD)
IF (HSO4I.LE.TINY) THEN
DELTA = DELTA2
ELSEIF( HI*SO4I .GE. A8*HSO4I ) THEN
DELTA = DELTA2
ELSEIF( HI*SO4I .LT. A8*HSO4I ) THEN
DELTA = DELTA1
ELSE
DELTA = ZERO
ENDIF
ELSE
DELTA = ZERO
ENDIF
!CC
!CC *** COMPARE DELTA TO TOTAL H+ ; ESTIMATE EFFECT OF HSO4 ***************
!CC
!C HYD = MAX(HI, MOLAL(1))
!C IF (HYD.GT.TINY) THEN
!C IF (DELTA/HYD.GT.0.1d0) THEN
!C WRITE (ERRINF,'(1PE10.3)') DELTA/HYD*100.0
!C CALL PUSHERR (0020, ERRINF)
!C ENDIF
!C ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCHS4 *****************************************
!
END SUBROUTINE CALCHS4
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCPH
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCPH (GG, HI, OHI)
implicit none
REAL(KIND=8) GG, HI, OHI
REAL(KIND=8) AKW,CN, BB, CC, DD
!
AKW = XKW *RH*WATER*WATER
CN = SQRT(AKW)
!
! *** GG = (negative charge) - (positive charge)
!
IF (GG.GT.TINY) THEN ! H+ in excess
BB =-GG
CC =-AKW
DD = BB*BB - 4.D0*CC
HI = MAX(0.5D0*(-BB + SQRT(DD)),CN)
OHI= AKW/HI
ELSE ! OH- in excess
BB = GG
CC =-AKW
DD = BB*BB - 4.D0*CC
OHI= MAX(0.5D0*(-BB + SQRT(DD)),CN)
HI = AKW/OHI
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCPH ******************************************
!
END SUBROUTINE CALCPH
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCACT
! *** CALCULATES MULTI-COMPONENET ACTIVITY COEFFICIENTS FROM BROMLEYS
! METHOD. THE BINARY ACTIVITY COEFFICIENTS ARE CALCULATED BY
! KUSIK-MEISNER RELATION (SUBROUTINE KMTAB or SUBROUTINE KMFUL).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCACT
implicit none
!
REAL EX10, URF
REAL G0(3,4),ZPL,ZMI,AGAMA,SION,H,CH,F1(3),F2(4)
REAL(KIND=8) MPL, XIJ, YJI
REAL(KIND=8) ERROU, ERRIN
! PARAMETER (URF=0.5)
REAL(KIND=8),PARAMETER:: LN10=2.30258509299404568402D0
REAL IONIC
INTEGER I,J
REAL(KIND=8) G(3,4)
!
! G(I,J)= (F1(I)/Z(I) + F2(J)/Z(J+3)) / (Z(I)+Z(J+3)) - H
!
! *** SAVE ACTIVITIES IN OLD ARRAY *************************************
!
IF (FRST) THEN ! Outer loop
DO 10 I=1,NPAIR
GAMOU(I) = GAMA(I)
10 CONTINUE
ENDIF
!
DO 20 I=1,NPAIR ! Inner loop
GAMIN(I) = GAMA(I)
20 CONTINUE
!
! *** CALCULATE IONIC ACTIVITY OF SOLUTION *****************************
!
IONIC=0.0
DO 30 I=1,NIONS
IONIC=IONIC + MOLAL(I)*Z(I)*Z(I)
30 CONTINUE
IONIC = MAX(MIN(0.5*IONIC/WATER,500.d0), TINY)
!
! *** CALCULATE BINARY ACTIVITY COEFFICIENTS ***************************
!
! G0(1,1)=G11;G0(1,2)=G07;G0(1,3)=G08;G0(1,4)=G10;G0(2,1)=G01;G0(2,2)=G02
! G0(2,3)=G12;G0(2,4)=G03;G0(3,1)=G06;G0(3,2)=G04;G0(3,3)=G09;G0(3,4)=G05
!
IF (IACALC.EQ.0) THEN ! K.M.; FULL
CALL KMFUL (IONIC, SNGL(TEMP),G0(2,1),G0(2,2),G0(2,4), &
G0(3,2),G0(3,4),G0(3,1),G0(1,2),G0(1,3),G0(3,3),&
G0(1,4),G0(1,1),G0(2,3))
ELSE ! K.M.; TABULATED
CALL KMTAB (IONIC, SNGL(TEMP),G0(2,1),G0(2,2),G0(2,4), &
G0(3,2),G0(3,4),G0(3,1),G0(1,2),G0(1,3),G0(3,3),&
G0(1,4),G0(1,1),G0(2,3))
ENDIF
!
! *** CALCULATE MULTICOMPONENT ACTIVITY COEFFICIENTS *******************
!
AGAMA = 0.511*(298.0/TEMP)**1.5 ! Debye Huckel const. at T
SION = SQRT(IONIC)
H = AGAMA*SION/(1+SION)
!
DO 100 I=1,3
F1(I)=0.0
F2(I)=0.0
100 CONTINUE
F2(4)=0.0
!
DO 110 I=1,3
ZPL = Z(I)
MPL = MOLAL(I)/WATER
DO 110 J=1,4
ZMI = Z(J+3)
CH = 0.25*(ZPL+ZMI)*(ZPL+ZMI)/IONIC
XIJ = CH*MPL
YJI = CH*MOLAL(J+3)/WATER
F1(I) = F1(I) + SNGL(YJI*(G0(I,J) + ZPL*ZMI*H))
F2(J) = F2(J) + SNGL(XIJ*(G0(I,J) + ZPL*ZMI*H))
110 CONTINUE
!
! *** LOG10 OF ACTIVITY COEFFICIENTS ***********************************
!
GAMA(01) = G_GAMA(F1,F2,Z,H,2,1)*ZZ(01)! NACL
GAMA(02) = G_GAMA(F1,F2,Z,H,2,2)*ZZ(02)! NA2SO4
GAMA(03) = G_GAMA(F1,F2,Z,H,2,4)*ZZ(03)! NANO3
GAMA(04) = G_GAMA(F1,F2,Z,H,3,2)*ZZ(04)! (NH4)2SO4
GAMA(05) = G_GAMA(F1,F2,Z,H,3,4)*ZZ(05)! NH4NO3
GAMA(06) = G_GAMA(F1,F2,Z,H,3,1)*ZZ(06)! NH4CL
GAMA(07) = G_GAMA(F1,F2,Z,H,1,2)*ZZ(07)! 2H-SO4
GAMA(08) = G_GAMA(F1,F2,Z,H,1,3)*ZZ(08)! H-HSO4
GAMA(09) = G_GAMA(F1,F2,Z,H,3,3)*ZZ(09)! NH4HSO4
GAMA(10) = G_GAMA(F1,F2,Z,H,1,4)*ZZ(10)! HNO3
GAMA(11) = G_GAMA(F1,F2,Z,H,1,1)*ZZ(11)! HCL
GAMA(12) = G_GAMA(F1,F2,Z,H,2,3)*ZZ(12)! NAHSO4
GAMA(13) = 0.20*(3.0*GAMA(04)+2.0*GAMA(09)) ! LC ; SCAPE
!C GAMA(13) = 0.50*(GAMA(04)+GAMA(09)) ! LC ; SEQUILIB
!C GAMA(13) = 0.25*(3.0*GAMA(04)+GAMA(07)) ! LC ; AIM
!
! *** CONVERT LOG (GAMA) COEFFICIENTS TO GAMA **************************
!
DO 200 I=1,NPAIR
GAMA(I)=MAX(-11.0d0, MIN(GAMA(I),11.0d0) ) ! F77 LIBRARY ROUTINE
! GAMA(I)=10.0**GAMA(I)
! GAMA(I)=EXP(LN10*GAMA(I))
GAMA(I)=EXP(2*GAMA(I))
!C GAMA(I)=EX10(SNGL(GAMA(I)), 5.0) ! CUTOFF SET TO [-5,5]
! GAMA(I) = GAMIN(I)*(1.0-URF) + URF*GAMA(I) ! Under-relax GAMA's
200 CONTINUE
!
! *** SETUP ACTIVITY CALCULATION FLAGS *********************************
!
! OUTER CALCULATION LOOP ; ONLY IF FRST=.TRUE.
!
IF (FRST) THEN
ERROU = ZERO ! CONVERGENCE CRITERION
DO 210 I=1,NPAIR
ERROU=MAX(ERROU, ABS((GAMOU(I)-GAMA(I))/GAMOU(I)))
210 CONTINUE
CALAOU = ERROU .GE. EPSACT ! SETUP FLAGS
FRST =.FALSE.
ENDIF
!
! INNER CALCULATION LOOP ; ALWAYS
!
ERRIN = ZERO ! CONVERGENCE CRITERION
DO 220 I=1,NPAIR
ERRIN = MAX (ERRIN, ABS((GAMIN(I)-GAMA(I))/GAMIN(I)))
220 CONTINUE
CALAIN = ERRIN .GE. EPSACT
!
ICLACT = ICLACT + 1 ! Increment ACTIVITY call counter
!
! *** END OF SUBROUTINE ACTIVITY ****************************************
!
RETURN
END SUBROUTINE CALCACT
!======================================================================
! ***
REAL(KIND=8) FUNCTION G_GAMA(F1,F2,ZI,H,I,J)
implicit none
REAL H,F1(3),F2(4)
REAL(KIND=8)ZI(NIONS)
INTEGER I,J
G_GAMA = (F1(I)/Z(I) + F2(J)/Z(J+3)) / (Z(I)+Z(J+3)) - H
Return
END FUNCTION G_GAMA
!
! *** END OF FUNCTION G_GAMA ****************************************
!
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE RSTGAM
! *** RESETS ACTIVITY COEFFICIENT ARRAYS TO DEFAULT VALUE OF 0.1
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE RSTGAM
implicit none
INTEGER I
!
DO 10 I=1, NPAIR
GAMA(I) = 0.1
10 CONTINUE
!
! *** END OF SUBROUTINE RSTGAM ******************************************
!
RETURN
END SUBROUTINE RSTGAM
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE KMFUL
! *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE KMFUL (IONIC,TEMP,G01,G02,G03,G04,G05,G06,G07,G08,G09,&
G10,G11,G12)
implicit none
REAL Ionic, TEMP
REAL G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12
REAL Z01,Z02,Z03,Z04,Z05,Z06,Z07,Z08,Z10,Z11
DATA Z01,Z02,Z03,Z04,Z05,Z06,Z07,Z08,Z10,Z11&
/1, 2, 1, 2, 1, 1, 2, 1, 1, 1/
REAL SION
REAL TI, TC, CF1, CF2
!
SION = SQRT(IONIC)
!
! *** Coefficients at 25 oC
!
CALL MKBI(2.230, IONIC, SION, Z01, G01)
CALL MKBI(-0.19, IONIC, SION, Z02, G02)
CALL MKBI(-0.39, IONIC, SION, Z03, G03)
CALL MKBI(-0.25, IONIC, SION, Z04, G04)
CALL MKBI(-1.15, IONIC, SION, Z05, G05)
CALL MKBI(0.820, IONIC, SION, Z06, G06)
CALL MKBI(-.100, IONIC, SION, Z07, G07)
CALL MKBI(8.000, IONIC, SION, Z08, G08)
CALL MKBI(2.600, IONIC, SION, Z10, G10)
CALL MKBI(6.000, IONIC, SION, Z11, G11)
!
! *** Correct for T other than 298 K
!
TI = TEMP-273.0
TC = TI-25.0
IF (ABS(TC) .GT. 1.0) THEN
CF1 = 1.125-0.005*TI
CF2 = (0.125-0.005*TI)*(0.039*IONIC**0.92-0.41*SION/(1.+SION))
G01 = CF1*G01 - CF2*Z01
G02 = CF1*G02 - CF2*Z02
G03 = CF1*G03 - CF2*Z03
G04 = CF1*G04 - CF2*Z04
G05 = CF1*G05 - CF2*Z05
G06 = CF1*G06 - CF2*Z06
G07 = CF1*G07 - CF2*Z07
G08 = CF1*G08 - CF2*Z08
G10 = CF1*G10 - CF2*Z10
G11 = CF1*G11 - CF2*Z11
ENDIF
!
G09 = G06 + G08 - G11
G12 = G01 + G08 - G11
!
! *** Return point ; End of subroutine
!
RETURN
END SUBROUTINE KMFUL
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE MKBI
! *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE MKBI(Q,IONIC,SION,ZIP,BI)
implicit none
!
REAL Q,IONIC,SION,ZIP
REAL BI
REAL B, C, XX
!
B=.75-.065*Q
C= 1.0
IF (IONIC.LT.6.0) C=1.+.055*Q*EXP(-.023*IONIC*IONIC*IONIC)
XX=-0.5107*SION/(1.+C*SION)
BI=(1.+B*(1.+.1*IONIC)**Q-B)
BI=ZIP*ALOG10(BI) + ZIP*XX
!
RETURN
END SUBROUTINE MKBI
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE KMTAB
! *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD.
! THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN
! LOOKUP TABLES. THE IONIC ACTIVITY 'IONIC' IS INPUT, AND THE ARRAY
! 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE KMTAB (IN,TEMP,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,&
G11,G12)
implicit none
REAL IN, Temp
REAL G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12
INTEGER IND
!
! *** Find temperature range
!
IND = NINT((TEMP-198.0)/25.0) + 1
IND = MIN(MAX(IND,1),6)
!
! *** Call appropriate routine
!
IF (IND.EQ.1) THEN
CALL KM198 (IN,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12)
ELSEIF (IND.EQ.2) THEN
CALL KM223 (IN,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12)
ELSEIF (IND.EQ.3) THEN
CALL KM248 (IN,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12)
ELSEIF (IND.EQ.4) THEN
CALL KM273 (IN,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12)
ELSEIF (IND.EQ.5) THEN
CALL KM298 (IN,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12)
ELSE
CALL KM323 (IN,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12)
ENDIF
!
! *** Return point; End of subroutine
!
RETURN
END SUBROUTINE KMTAB
INTEGER FUNCTION IBACPOS(IN)
!
! Compute the index in the binary activity coefficient array
! based on the input ionic strength.
!
! Chris Nolte, 6/16/05
!
implicit none
real IN
IF (IN .LE. 0.300000E+02) THEN
ibacpos = MIN(NINT( 0.200000E+02*IN) + 1, 600)
ELSE
ibacpos = 600+NINT( 0.200000E+01*IN- 0.600000E+02)
ENDIF
ibacpos = min(ibacpos, 741)
return
end FUNCTION IBACPOS
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE KM198
! *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD.
! THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN
! LOOKUP TABLES. THE IONIC ACTIVITY 'IN' IS INPUT, AND THE ARRAY
! 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS.
!
! TEMPERATURE IS 198K
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE KM198 (IN,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10, &
G11,G12)
implicit none
!
REAL G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12
INTEGER ipos
! *** Common block definition
!
! COMMON /KMC198/ &
! BNC01M( 741),BNC02M( 741),BNC03M( 741),BNC04M( 741),&
! BNC05M( 741),BNC06M( 741),BNC07M( 741),BNC08M( 741),&
! BNC09M( 741),BNC10M( 741),BNC11M( 741),BNC12M( 741),&
! BNC13M( 741)
REAL IN
!
! *** Find position in arrays for binary activity coefficients
!
ipos = ibacpos(IN)
!
! *** Assign values to return array
!
G01 = BNC01M(ipos)
G02 = BNC02M(ipos)
G03 = BNC03M(ipos)
G04 = BNC04M(ipos)
G05 = BNC05M(ipos)
G06 = BNC06M(ipos)
G07 = BNC07M(ipos)
G08 = BNC08M(ipos)
G09 = BNC09M(ipos)
G10 = BNC10M(ipos)
G11 = BNC11M(ipos)
G12 = BNC12M(ipos)
!
! *** Return point ; End of subroutine
!
RETURN
END SUBROUTINE KM198
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE KM223
! *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD.
! THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN
! LOOKUP TABLES. THE IONIC ACTIVITY 'IN' IS INPUT, AND THE ARRAY
! 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS.
!
! TEMPERATURE IS 223K
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE KM223 (IN,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,&
G11,G12)
implicit none
REAL G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12
INTEGER ipos
!
! *** Common block definition
!
! COMMON /KMC223/ &
! BNC01M( 741),BNC02M( 741),BNC03M( 741),BNC04M( 741),&
! BNC05M( 741),BNC06M( 741),BNC07M( 741),BNC08M( 741),&
! BNC09M( 741),BNC10M( 741),BNC11M( 741),BNC12M( 741),&
! BNC13M( 741)
REAL IN
!
! *** Find position in arrays for binary activity coefficients
!
ipos = ibacpos(IN)
!
! *** Assign values to return array
!
G01 = BNC01M(ipos)
G02 = BNC02M(ipos)
G03 = BNC03M(ipos)
G04 = BNC04M(ipos)
G05 = BNC05M(ipos)
G06 = BNC06M(ipos)
G07 = BNC07M(ipos)
G08 = BNC08M(ipos)
G09 = BNC09M(ipos)
G10 = BNC10M(ipos)
G11 = BNC11M(ipos)
G12 = BNC12M(ipos)
!
! *** Return point ; End of subroutine
!
RETURN
END SUBROUTINE KM223
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE KM248
! *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD.
! THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN
! LOOKUP TABLES. THE IONIC ACTIVITY 'IN' IS INPUT, AND THE ARRAY
! 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS.
!
! TEMPERATURE IS 248K
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE KM248 (IN,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10, &
G11,G12)
implicit none
REAL G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12
INTEGER ipos
!
! *** Common block definition
!
! COMMON /KMC248/ &
! BNC01M( 741),BNC02M( 741),BNC03M( 741),BNC04M( 741),&
! BNC05M( 741),BNC06M( 741),BNC07M( 741),BNC08M( 741),&
! BNC09M( 741),BNC10M( 741),BNC11M( 741),BNC12M( 741),&
! BNC13M( 741)
REAL IN
!
! *** Find position in arrays for binary activity coefficients
!
ipos = ibacpos(IN)
!
! *** Assign values to return array
!
G01 = BNC01M(ipos)
G02 = BNC02M(ipos)
G03 = BNC03M(ipos)
G04 = BNC04M(ipos)
G05 = BNC05M(ipos)
G06 = BNC06M(ipos)
G07 = BNC07M(ipos)
G08 = BNC08M(ipos)
G09 = BNC09M(ipos)
G10 = BNC10M(ipos)
G11 = BNC11M(ipos)
G12 = BNC12M(ipos)
!
! *** Return point ; End of subroutine
!
RETURN
END SUBROUTINE KM248
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE KM273
! *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD.
! THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN
! LOOKUP TABLES. THE IONIC ACTIVITY 'IN' IS INPUT, AND THE ARRAY
! 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS.
!
! TEMPERATURE IS 273K
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE KM273 (IN,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10, &
G11,G12)
implicit none
REAL G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12
INTEGER ipos
!
! *** Common block definition
!
! COMMON /KMC273/ &
! BNC01M( 741),BNC02M( 741),BNC03M( 741),BNC04M( 741),&
! BNC05M( 741),BNC06M( 741),BNC07M( 741),BNC08M( 741),&
! BNC09M( 741),BNC10M( 741),BNC11M( 741),BNC12M( 741),&
! BNC13M( 741)
REAL IN
!
! *** Find position in arrays for binary activity coefficients
!
ipos = ibacpos(IN)
!
! *** Assign values to return array
!
G01 = BNC01M(ipos)
G02 = BNC02M(ipos)
G03 = BNC03M(ipos)
G04 = BNC04M(ipos)
G05 = BNC05M(ipos)
G06 = BNC06M(ipos)
G07 = BNC07M(ipos)
G08 = BNC08M(ipos)
G09 = BNC09M(ipos)
G10 = BNC10M(ipos)
G11 = BNC11M(ipos)
G12 = BNC12M(ipos)
!
! *** Return point ; End of subroutine
!
RETURN
END SUBROUTINE KM273
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE KM298
! *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD.
! THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN
! LOOKUP TABLES. THE IONIC ACTIVITY 'IN' IS INPUT, AND THE ARRAY
! 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS.
!
! TEMPERATURE IS 298K
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE KM298 (IN,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10, &
G11,G12)
implicit none
REAL G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12
INTEGER ipos
!
! *** Common block definition
!
! COMMON /KMC298/ &
! BNC01M( 741),BNC02M( 741),BNC03M( 741),BNC04M( 741),&
! BNC05M( 741),BNC06M( 741),BNC07M( 741),BNC08M( 741),&
! BNC09M( 741),BNC10M( 741),BNC11M( 741),BNC12M( 741),&
! BNC13M( 741)
REAL IN
!
! *** Find position in arrays for binary activity coefficients
!
ipos = ibacpos(IN)
!
! *** Assign values to return array
!
G01 = BNC01M(ipos)
G02 = BNC02M(ipos)
G03 = BNC03M(ipos)
G04 = BNC04M(ipos)
G05 = BNC05M(ipos)
G06 = BNC06M(ipos)
G07 = BNC07M(ipos)
G08 = BNC08M(ipos)
G09 = BNC09M(ipos)
G10 = BNC10M(ipos)
G11 = BNC11M(ipos)
G12 = BNC12M(ipos)
!
! *** Return point ; End of subroutine
!
RETURN
END SUBROUTINE KM298
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE KM323
! *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD.
! THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN
! LOOKUP TABLES. THE IONIC ACTIVITY 'IN' IS INPUT, AND THE ARRAY
! 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS.
!
! TEMPERATURE IS 323K
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE KM323 (IN,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10, &
G11,G12)
implicit none
REAL G01,G02,G03,G04,G05,G06,G07,G08,G09,G10,G11,G12
INTEGER ipos
!
! *** Common block definition
!
! COMMON /KMC323/ &
! BNC01M( 741),BNC02M( 741),BNC03M( 741),BNC04M( 741),&
! BNC05M( 741),BNC06M( 741),BNC07M( 741),BNC08M( 741),&
! BNC09M( 741),BNC10M( 741),BNC11M( 741),BNC12M( 741),&
! BNC13M( 741)
REAL IN
!
! *** Find position in arrays for binary activity coefficients
!
ipos = ibacpos(IN)
!
! *** Assign values to return array
!
G01 = BNC01M(ipos)
G02 = BNC02M(ipos)
G03 = BNC03M(ipos)
G04 = BNC04M(ipos)
G05 = BNC05M(ipos)
G06 = BNC06M(ipos)
G07 = BNC07M(ipos)
G08 = BNC08M(ipos)
G09 = BNC09M(ipos)
G10 = BNC10M(ipos)
G11 = BNC11M(ipos)
G12 = BNC12M(ipos)
!
! *** Return point ; End of subroutine
!
RETURN
END SUBROUTINE KM323
!C*************************************************************************
!C
!C TOOLBOX LIBRARY v.1.0 (May 1995)
!C
!C Program unit : SUBROUTINE CHRBLN
!C Purpose : Position of last non-blank character in a string
!C Author : Athanasios Nenes
!C
!C ======================= ARGUMENTS / USAGE =============================
!C
!C STR is the CHARACTER variable containing the string examined
!C IBLK is a INTEGER variable containing the position of last non
!C blank character. If string is all spaces (ie ' '), then
!C the value returned is 1.
!C
!C EXAMPLE:
!C STR = 'TEST1.DAT '
!C CALL CHRBLN (STR, IBLK)
!C
!C after execution of this code segment, "IBLK" has the value "9", which
!C is the position of the last non-blank character of "STR".
!C
!C***********************************************************************
!C
SUBROUTINE CHRBLN (STR, IBLK)
implicit none
!C
!C***********************************************************************
CHARACTER*(*) STR
INTEGER IBLK
INTEGER I, ILEN
!
IBLK = 1 ! Substring pointer (default=1)
ILEN = LEN(STR) ! Length of string
DO 10 i=ILEN,1,-1
IF (STR(i:i).NE.' ' .AND. STR(i:i).NE.CHAR(0)) THEN
IBLK = i
RETURN
ENDIF
10 CONTINUE
RETURN
!
END SUBROUTINE CHRBLN
!C*************************************************************************
!C
!C TOOLBOX LIBRARY v.1.0 (May 1995)
!C
!C Program unit : SUBROUTINE SHFTRGHT
!C Purpose : RIGHT-JUSTIFICATION FUNCTION ON A STRING
!C Author : Athanasios Nenes
!C
!C ======================= ARGUMENTS / USAGE =============================
!C
!C STRING is the CHARACTER variable with the string to be justified
!C
!C EXAMPLE:
!C STRING = 'AAAA '
!C CALL SHFTRGHT (STRING)
!C
!C after execution of this code segment, STRING contains the value
!C ' AAAA'.
!C
!C*************************************************************************
!C
SUBROUTINE SHFTRGHT (CHR)
implicit none
!C
!C***********************************************************************
CHARACTER CHR*(*)
INTEGER I, I1, I2
!
I1 = LEN(CHR) ! Total length of string
CALL CHRBLN(CHR,I2) ! Position of last non-blank character
IF (I2.EQ.I1) RETURN
!
DO 10 I=I2,1,-1 ! Shift characters
CHR(I1+I-I2:I1+I-I2) = CHR(I:I)
CHR(I:I) = ' '
10 CONTINUE
RETURN
!
END SUBROUTINE SHFTRGHT
!C*************************************************************************
!C
!C TOOLBOX LIBRARY v.1.0 (May 1995)
!C
!C Program unit : SUBROUTINE RPLSTR
!C Purpose : REPLACE CHARACTERS OCCURING IN A STRING
!C Author : Athanasios Nenes
!C
!C ======================= ARGUMENTS / USAGE =============================
!C
!C STRING is the CHARACTER variable with the string to be edited
!C OLD is the old character which is to be replaced
!C NEW is the new character which OLD is to be replaced with
!C IERR is 0 if everything went well, is 1 if 'NEW' contains 'OLD'.
!C In this case, this is invalid, and no change is done.
!C
!C EXAMPLE:
!C STRING = 'AAAA'
!C OLD = 'A'
!C NEW = 'B'
!C CALL RPLSTR (STRING, OLD, NEW)
!C
!C after execution of this code segment, STRING contains the value
!C 'BBBB'.
!C
!C*************************************************************************
!C
SUBROUTINE RPLSTR (STRING, OLD, NEW, IERR)
implicit none
!C
!C***********************************************************************
CHARACTER STRING*(*), OLD*(*), NEW*(*)
INTEGER IERR
INTEGER ILO, IP
!
! *** INITIALIZE ********************************************************
!
ILO = LEN(OLD)
!
! *** CHECK AND SEE IF 'NEW' CONTAINS 'OLD', WHICH CANNOT ***************
!
IP = INDEX(NEW,OLD)
IF (IP.NE.0) THEN
IERR = 1
RETURN
ELSE
IERR = 0
ENDIF
!
! *** PROCEED WITH REPLACING *******************************************
!
10 IP = INDEX(STRING,OLD) ! SEE IF 'OLD' EXISTS IN 'STRING'
IF (IP.EQ.0) RETURN ! 'OLD' DOES NOT EXIST ; RETURN
STRING(IP:IP+ILO-1) = NEW ! REPLACE SUBSTRING 'OLD' WITH 'NEW'
GOTO 10 ! GO FOR NEW OCCURANCE OF 'OLD'
!
END SUBROUTINE RPLSTR
!C*************************************************************************
!C
!C TOOLBOX LIBRARY v.1.0 (May 1995)
!C
!C Program unit : SUBROUTINE INPTD
!C Purpose : Prompts user for a value (DOUBLE). A default value
!C is provided, so if user presses <Enter>, the default
!C is used.
!C Author : Athanasios Nenes
!C
!C ======================= ARGUMENTS / USAGE =============================
!C
!C VAR is the DOUBLE PRECISION variable which value is to be saved
!C DEF is a DOUBLE PRECISION variable, with the default value of VAR.
!C PROMPT is a CHARACTER varible containing the prompt string.
!C PRFMT is a CHARACTER variable containing the FORMAT specifier
!C for the default value DEF.
!C IERR is an INTEGER error flag, and has the values:
!C 0 - No error detected.
!C 1 - Invalid FORMAT and/or Invalid default value.
!C 2 - Bad value specified by user
!C
!C EXAMPLE:
!C CALL INPTD (VAR, 1.0D0, 'Give value for A ', '*', Ierr)
!C
!C after execution of this code segment, the user is prompted for the
!C value of variable VAR. If <Enter> is pressed (ie no value is specified)
!C then 1.0 is assigned to VAR. The default value is displayed in free-
!C format. The error status is specified by variable Ierr
!C
!C***********************************************************************
!C
SUBROUTINE INPTD (VAR, DEF, PROMPT, PRFMT, IERR)
implicit none
!C
!C***********************************************************************
CHARACTER PROMPT*(*), PRFMT*(*), BUFFER*128
REAL(KIND=8) DEF, VAR
INTEGER IERR, IEND
!
IERR = 0
!
! *** WRITE DEFAULT VALUE TO WORK BUFFER *******************************
!
WRITE (BUFFER, FMT=PRFMT, ERR=10) DEF
CALL CHRBLN (BUFFER, IEND)
!
! *** PROMPT USER FOR INPUT AND READ IT ********************************
!
WRITE (*,*) PROMPT,' [',BUFFER(1:IEND),']: '
READ (*, '(A)', ERR=20, END=20) BUFFER
CALL CHRBLN (BUFFER,IEND)
!
! *** READ DATA OR SET DEFAULT ? ****************************************
!
IF (IEND.EQ.1 .AND. BUFFER(1:1).EQ.' ') THEN
VAR = DEF
ELSE
READ (BUFFER, *, ERR=20, END=20) VAR
ENDIF
!
! *** RETURN POINT ******************************************************
!
30 RETURN
!
! *** ERROR HANDLER *****************************************************
!
10 IERR = 1 ! Bad FORMAT and/or bad default value
GOTO 30
!
20 IERR = 2 ! Bad number given by user
GOTO 30
!
END SUBROUTINE INPTD
!C*************************************************************************
!C
!C TOOLBOX LIBRARY v.1.0 (May 1995)
!C
!C Program unit : SUBROUTINE Pushend
!C Purpose : Positions the pointer of a sequential file at its end
!C Simulates the ACCESS='APPEND' clause of a F77L OPEN
!C statement with Standard Fortran commands.
!C
!C ======================= ARGUMENTS / USAGE =============================
!C
!C Iunit is a INTEGER variable, the file unit which the file is
!C connected to.
!C
!C EXAMPLE:
!C CALL PUSHEND (10)
!C
!C after execution of this code segment, the pointer of unit 10 is
!C pushed to its end.
!C
!C***********************************************************************
!C
SUBROUTINE Pushend (Iunit)
implicit none
!C
!C***********************************************************************
!
INTEGER IUNIT
LOGICAL OPNED
!
! *** INQUIRE IF Iunit CONNECTED TO FILE ********************************
!
INQUIRE (UNIT=Iunit, OPENED=OPNED)
IF (.NOT.OPNED) GOTO 25
!
! *** Iunit CONNECTED, PUSH POINTER TO END ******************************
!
10 READ (Iunit,'()', ERR=20, END=20)
GOTO 10
!
! *** RETURN POINT ******************************************************
!
20 BACKSPACE (Iunit)
25 RETURN
END SUBROUTINE Pushend
!C*************************************************************************
!C
!C TOOLBOX LIBRARY v.1.0 (May 1995)
!C
!C Program unit : SUBROUTINE APPENDEXT
!C Purpose : Fix extension in file name string
!C
!C ======================= ARGUMENTS / USAGE =============================
!C
!C Filename is the CHARACTER variable with the file name
!C Defext is the CHARACTER variable with extension (including '.',
!C ex. '.DAT')
!C Overwrite is a LOGICAL value, .TRUE. overwrites any existing extension
!C in "Filename" with "Defext", .FALSE. puts "Defext" only if
!C there is no extension in "Filename".
!C
!C EXAMPLE:
!C FILENAME1 = 'TEST.DAT'
!C FILENAME2 = 'TEST.DAT'
!C CALL APPENDEXT (FILENAME1, '.TXT', .FALSE.)
!C CALL APPENDEXT (FILENAME2, '.TXT', .TRUE. )
!C
!C after execution of this code segment, "FILENAME1" has the value
!C 'TEST.DAT', while "FILENAME2" has the value 'TEST.TXT'
!C
!C***********************************************************************
!C
SUBROUTINE Appendext (Filename, Defext, Overwrite)
implicit none
!C
!C***********************************************************************
CHARACTER*(*) Filename, Defext
LOGICAL Overwrite
INTEGER Idot, Iend
!
CALL CHRBLN (Filename, Iend)
IF (Filename(1:1).EQ.' ' .AND. Iend.EQ.1) RETURN ! Filename empty
Idot = INDEX (Filename, '.') ! Append extension ?
IF (Idot.EQ.0) Filename = Filename(1:Iend)//Defext
IF (Overwrite .AND. Idot.NE.0)&
Filename = Filename(:Idot-1)//Defext
RETURN
END SUBROUTINE Appendext
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE POLY3
! *** FINDS THE REAL ROOTS OF THE THIRD ORDER ALGEBRAIC EQUATION:
! X**3 + A1*X**2 + A2*X + A3 = 0.0
! THE EQUATION IS SOLVED ANALYTICALLY.
!
! PARAMETERS A1, A2, A3 ARE SPECIFIED BY THE USER. THE MINIMUM
! NONEGATIVE ROOT IS RETURNED IN VARIABLE 'ROOT'. IF NO ROOT IS
! FOUND (WHICH IS GREATER THAN ZERO), ROOT HAS THE VALUE 1D30.
! AND THE FLAG ISLV HAS A VALUE GREATER THAN ZERO.
!
! SOLUTION FORMULA IS FOUND IN PAGE 32 OF:
! MATHEMATICAL HANDBOOK OF FORMULAS AND TABLES
! SCHAUM'S OUTLINE SERIES
! MURRAY SPIEGER, McGRAW-HILL, NEW YORK, 1968
! (GREEK TRANSLATION: BY SOTIRIOS PERSIDES, ESPI, ATHENS, 1976)
!
! A SPECIAL CASE IS CONSIDERED SEPERATELY ; WHEN A3 = 0, THEN
! ONE ROOT IS X=0.0, AND THE OTHER TWO FROM THE SOLUTION OF THE
! QUADRATIC EQUATION X**2 + A1*X + A2 = 0.0
! THIS SPECIAL CASE IS CONSIDERED BECAUSE THE ANALYTICAL FORMULA
! DOES NOT YIELD ACCURATE RESULTS (DUE TO NUMERICAL ROUNDOFF ERRORS)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE POLY3 (A1, A2, A3, ROOT, ISLV)
implicit none
!
REAL(KIND=8) A1, A2, A3, ROOT
INTEGER ISLV
REAL(KIND=8),PARAMETER::EXPON=1.D0/3.D0, ZERO=0.D0, THET1=120.D0/180.D0, &
THET2=240.D0/180.D0, PI=3.14159265358932, EPS=1D-50
REAL(KIND=8) X(3)
INTEGER I
INTEGER IX
REAL(KIND=8) D, SQD, Q, R, THET, COEF, SSIG, S, T, TSIG
!
! *** SPECIAL CASE : QUADRATIC*X EQUATION *****************************
!
IF (ABS(A3).LE.EPS) THEN
ISLV = 1
IX = 1
X(1) = ZERO
D = A1*A1-4.D0*A2
IF (D.GE.ZERO) THEN
IX = 3
SQD = SQRT(D)
X(2) = 0.5*(-A1+SQD)
X(3) = 0.5*(-A1-SQD)
ENDIF
ELSE
!
! *** NORMAL CASE : CUBIC EQUATION ************************************
!
! DEFINE PARAMETERS Q, R, S, T, D
!
ISLV= 1
Q = (3.D0*A2 - A1*A1)/9.D0
R = (9.D0*A1*A2 - 27.D0*A3 - 2.D0*A1*A1*A1)/54.D0
D = Q*Q*Q + R*R
!
! *** CALCULATE ROOTS *************************************************
!
! D < 0, THREE REAL ROOTS
!
IF (D.LT.-EPS) THEN ! D < -EPS : D < ZERO
IX = 3
THET = EXPON*ACOS(R/SQRT(-Q*Q*Q))
COEF = 2.D0*SQRT(-Q)
X(1) = COEF*COS(THET) - EXPON*A1
X(2) = COEF*COS(THET + THET1*PI) - EXPON*A1
X(3) = COEF*COS(THET + THET2*PI) - EXPON*A1
!
! D = 0, THREE REAL (ONE DOUBLE) ROOTS
!
ELSE IF (D.LE.EPS) THEN ! -EPS <= D <= EPS : D = ZERO
IX = 2
SSIG = SIGN (1.D0, R)
S = SSIG*(ABS(R))**EXPON
X(1) = 2.D0*S - EXPON*A1
X(2) = -S - EXPON*A1
!
! D > 0, ONE REAL ROOT
!
ELSE ! D > EPS : D > ZERO
IX = 1
SQD = SQRT(D)
SSIG = SIGN (1.D0, R+SQD) ! TRANSFER SIGN TO SSIG
TSIG = SIGN (1.D0, R-SQD)
S = SSIG*(ABS(R+SQD))**EXPON ! EXPONENTIATE ABS()
T = TSIG*(ABS(R-SQD))**EXPON
X(1) = S + T - EXPON*A1
ENDIF
ENDIF
!
! *** SELECT APPROPRIATE ROOT *****************************************
!
ROOT = 1.D30
DO 10 I=1,IX
IF (X(I).GT.ZERO) THEN
ROOT = MIN (ROOT, X(I))
ISLV = 0
ENDIF
10 CONTINUE
!
! *** END OF SUBROUTINE POLY3 *****************************************
!
RETURN
END SUBROUTINE POLY3
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE POLY3B
! *** FINDS A REAL ROOT OF THE THIRD ORDER ALGEBRAIC EQUATION:
! X**3 + A1*X**2 + A2*X + A3 = 0.0
! THE EQUATION IS SOLVED NUMERICALLY (BISECTION).
!
! PARAMETERS A1, A2, A3 ARE SPECIFIED BY THE USER. THE MINIMUM
! NONEGATIVE ROOT IS RETURNED IN VARIABLE 'ROOT'. IF NO ROOT IS
! FOUND (WHICH IS GREATER THAN ZERO), ROOT HAS THE VALUE 1D30.
! AND THE FLAG ISLV HAS A VALUE GREATER THAN ZERO.
!
! RTLW, RTHI DEFINE THE INTERVAL WHICH THE ROOT IS LOOKED FOR.
!
!=======================================================================
!
SUBROUTINE POLY3B (A1, A2, A3, RTLW, RTHI, ROOT, ISLV)
implicit none
!
REAL(KIND=8) A1, A2, A3, RTLW, RTHI, ROOT
INTEGER ISLV
REAL(KIND=8),PARAMETER::ZERO=0.D0, EPS=1D-15
INTEGER,PARAMETER::MAXIT=100, NDIV=5
INTEGER I
REAL(KIND=8) X1, Y1, X2, Y2, X3, Y3, DX
!
! FUNC(X) = X**3.d0 + A1*X**2.0 + A2*X + A3
!
! *** INITIAL VALUES FOR BISECTION *************************************
!
X1 = RTLW
! Y1 = FUNC(X1)
Y1 = X1**3.d0 + A1*X1**2.0 + A2*X1 + A3
IF (ABS(Y1).LE.EPS) THEN ! Is low a root?
ROOT = RTLW
GOTO 50
ENDIF
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO ***********************
!
DX = (RTHI-RTLW)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
! Y2 = FUNC (X2)
Y2 = X2**3.d0 + A1*X2**2.0 + A2*X2 + A3
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2) .LT. ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION FOUND
!
IF (ABS(Y2) .LT. EPS) THEN ! X2 is a root
ROOT = X2
ELSE
ROOT = 1.d30
ISLV = 1
ENDIF
GOTO 50
!
! *** BISECTION *******************************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
! Y3 = FUNC (X3)
Y3 = X3**3.d0 + A1*X3**2.0 + A2*X3 + A3
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
!
! *** CONVERGED ; RETURN ***********************************************
!
40 X3 = 0.5*(X1+X2)
! Y3 = FUNC (X3)
Y3 = X3**3.d0 + A1*X3**2.0 + A2*X3 + A3
ROOT = X3
ISLV = 0
!
50 RETURN
!
! *** END OF SUBROUTINE POLY3B *****************************************
!
END SUBROUTINE POLY3B
!cc PROGRAM DRIVER
!cc DOUBLE PRECISION ROOT
!ccC
!cc CALL POLY3 (-1.d0, 1.d0, -1.d0, ROOT, ISLV)
!cc IF (ISLV.NE.0) STOP 'Error in POLY3'
!cc WRITE (*,*) 'Root=', ROOT
!ccC
!cc CALL POLY3B (-1.d0, 1.d0, -1.d0, -10.d0, 10.d0, ROOT, ISLV)
!cc IF (ISLV.NE.0) STOP 'Error in POLY3B'
!cc WRITE (*,*) 'Root=', ROOT
!ccC
!cc END
!=======================================================================
!
! *** ISORROPIA CODE
! *** FUNCTION EX10
! *** 10^X FUNCTION ; ALTERNATE OF LIBRARY ROUTINE ; USED BECAUSE IT IS
! MUCH FASTER BUT WITHOUT GREAT LOSS IN ACCURACY. ,
! MAXIMUM ERROR IS 2%, EXECUTION TIME IS 42% OF THE LIBRARY ROUTINE
! (ON A 80286/80287 MACHINE, using Lahey FORTRAN 77 v.3.0).
!
! EXPONENT RANGE IS BETWEEN -K AND K (K IS THE REAL ARGUMENT 'K')
! MAX VALUE FOR K: 9.999
! IF X < -K, X IS SET TO -K, IF X > K, X IS SET TO K
!
! THE EXPONENT IS CALCULATED BY THE PRODUCT ADEC*AINT, WHERE ADEC
! IS THE MANTISSA AND AINT IS THE MAGNITUDE (EXPONENT). BOTH
! MANTISSA AND MAGNITUDE ARE PRE-CALCULATED AND STORED IN LOOKUP
! TABLES ; THIS LEADS TO THE INCREASED SPEED.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
FUNCTION EX10(X,K)
implicit none
REAL X, EX10, Y, AINT10, ADEC10, K
INTEGER K1, K2
COMMON /EXPNC/ AINT10(20), ADEC10(200)
!
! *** LIMIT X TO [-K, K] RANGE *****************************************
!
Y = MAX(-K, MIN(X,K)) ! MIN: -9.999, MAX: 9.999
!
! *** GET INTEGER AND DECIMAL PART *************************************
!
K1 = INT(Y)
K2 = INT(100*(Y-K1))
!
! *** CALCULATE EXP FUNCTION *******************************************
!
EX10 = AINT10(K1+10)*ADEC10(K2+100)
!
! *** END OF EXP FUNCTION **********************************************
!
RETURN
END FUNCTION EX10
!=======================================================================
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE PUSHERR
! *** THIS SUBROUTINE SAVES AN ERROR MESSAGE IN THE ERROR STACK
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE PUSHERR (IERR,ERRINF)
implicit none
CHARACTER ERRINF*(*)
INTEGER IERR
!
! *** SAVE ERROR CODE IF THERE IS ANY SPACE ***************************
!
IF (NOFER.LT.NERRMX) THEN
NOFER = NOFER + 1
ERRSTK(NOFER) = IERR
ERRMSG(NOFER) = ERRINF
STKOFL =.FALSE.
ELSE
STKOFL =.TRUE. ! STACK OVERFLOW
ENDIF
!
! *** END OF SUBROUTINE PUSHERR ****************************************
!
END SUBROUTINE PUSHERR
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ISERRINF
! *** THIS SUBROUTINE OBTAINS A COPY OF THE ERROR STACK (& MESSAGES)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE ISERRINF (ERRSTKI, ERRMSGI, NOFERI, STKOFLI)
implicit none
CHARACTER(len=40) :: ERRMSGI(NERRMX)
INTEGER ERRSTKI(NERRMX)
LOGICAL STKOFLI
INTEGER NOFERI
INTEGER I
! DIMENSION ERRMSGI(NERRMX), ERRSTKI(NERRMX)
!
! *** OBTAIN WHOLE ERROR STACK ****************************************
!
DO 10 I=1,NOFER ! Error messages & codes
ERRSTKI(I) = ERRSTK(I)
ERRMSGI(I) = ERRMSG(I)
10 CONTINUE
!
STKOFLI = STKOFL
NOFERI = NOFER
!
RETURN
!
! *** END OF SUBROUTINE ISERRINF ***************************************
!
END SUBROUTINE ISERRINF
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ERRSTAT
! *** THIS SUBROUTINE REPORTS ERROR MESSAGES TO UNIT 'IO'
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE ERRSTAT (IO,IERR,ERRINF)
implicit none
CHARACTER CER*4, NCIS*29, NCIF*27, NSIS*26, NSIF*24, ERRINF*(*)
DATA NCIS /'NO CONVERGENCE IN SUBROUTINE '/,&
NCIF /'NO CONVERGENCE IN FUNCTION ' /,&
NSIS /'NO SOLUTION IN SUBROUTINE ' /,&
NSIF /'NO SOLUTION IN FUNCTION ' /
INTEGER IO,IERR,IOK,IEND
!
! *** WRITE ERROR IN CHARACTER *****************************************
!
WRITE (CER,'(I4)') IERR
CALL RPLSTR (CER, ' ', '0',IOK) ! REPLACE BLANKS WITH ZEROS
CALL CHRBLN (ERRINF, IEND) ! LAST POSITION OF ERRINF CHAR
!
! *** WRITE ERROR TYPE (FATAL, WARNING ) *******************************
!
IF (IERR.EQ.0) THEN
WRITE (IO,1000) 'NO ERRORS DETECTED '
GOTO 10
!
ELSE IF (IERR.LT.0) THEN
WRITE (IO,1000) 'ERROR STACK EXHAUSTED '
GOTO 10
!
ELSE IF (IERR.GT.1000) THEN
WRITE (IO,1100) 'FATAL',CER
!
ELSE
WRITE (IO,1100) 'WARNING',CER
ENDIF
!
! *** WRITE ERROR MESSAGE **********************************************
!
! FATAL MESSAGES
!
IF (IERR.EQ.1001) THEN
CALL CHRBLN (SCASE, IEND)
WRITE (IO,1000) 'CASE NOT SUPPORTED IN CALCMR ['//SCASE(1:IEND) //']'
!
ELSEIF (IERR.EQ.1002) THEN
CALL CHRBLN (SCASE, IEND)
WRITE (IO,1000) 'CASE NOT SUPPORTED ['//SCASE(1:IEND)//']'
!
! WARNING MESSAGES
!
ELSEIF (IERR.EQ.0001) THEN
WRITE (IO,1000) NSIS,ERRINF
!
ELSEIF (IERR.EQ.0002) THEN
WRITE (IO,1000) NCIS,ERRINF
!
ELSEIF (IERR.EQ.0003) THEN
WRITE (IO,1000) NSIF,ERRINF
!
ELSEIF (IERR.EQ.0004) THEN
WRITE (IO,1000) NCIF,ERRINF
!
ELSE IF (IERR.EQ.0019) THEN
WRITE (IO,1000) 'HNO3(aq) AFFECTS H+, WHICH '// &
'MIGHT AFFECT SO4/HSO4 RATIO'
WRITE (IO,1000) 'DIRECT INCREASE IN H+ [',ERRINF(1:IEND),'] %'
!
ELSE IF (IERR.EQ.0020) THEN
IF (W(4).GT.TINY .AND. W(5).GT.TINY) THEN
WRITE (IO,1000) 'HSO4-SO4 EQUILIBRIUM MIGHT AFFECT HNO3,'&
//'HCL DISSOLUTION'
ELSE
WRITE (IO,1000) 'HSO4-SO4 EQUILIBRIUM MIGHT AFFECT NH3 '&
//'DISSOLUTION'
ENDIF
WRITE (IO,1000) 'DIRECT DECREASE IN H+ [',ERRINF(1:IEND),'] %'
!
ELSE IF (IERR.EQ.0021) THEN
WRITE (IO,1000) 'HNO3(aq),HCL(aq) AFFECT H+, WHICH '//&
'MIGHT AFFECT SO4/HSO4 RATIO'
WRITE (IO,1000) 'DIRECT INCREASE IN H+ [',ERRINF(1:IEND),'] %'
!
ELSE IF (IERR.EQ.0022) THEN
WRITE (IO,1000) 'HCL(g) EQUILIBRIUM YIELDS NONPHYSICAL '//&
'DISSOLUTION'
WRITE (IO,1000) 'A TINY AMOUNT [',ERRINF(1:IEND),'] IS '//&
'ASSUMED TO BE DISSOLVED'
!
ELSEIF (IERR.EQ.0033) THEN
WRITE (IO,1000) 'HCL(aq) AFFECTS H+, WHICH '//&
'MIGHT AFFECT SO4/HSO4 RATIO'
WRITE (IO,1000) 'DIRECT INCREASE IN H+ [',ERRINF(1:IEND),'] %'
!
ELSEIF (IERR.EQ.0050) THEN
WRITE (IO,1000) 'TOO MUCH SODIUM GIVEN AS INPUT.'
WRITE (IO,1000) 'REDUCED TO COMPLETELY NEUTRALIZE SO4,Cl,NO3.'
WRITE (IO,1000) 'EXCESS SODIUM IS IGNORED.'
!
ELSE
WRITE (IO,1000) 'NO DIAGNOSTIC MESSAGE AVAILABLE'
ENDIF
!
10 RETURN
!
! *** FORMAT STATEMENTS *************************************
!
1000 FORMAT (1X,A:A:A:A:A)
1100 FORMAT (1X,A,' ERROR [',A4,']:')
!
! *** END OF SUBROUTINE ERRSTAT *****************************
!
END SUBROUTINE ERRSTAT
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ISORINF
! *** THIS SUBROUTINE PROVIDES INFORMATION ABOUT ISORROPIA
!
! ======================== ARGUMENTS / USAGE ===========================
!
! OUTPUT:
! 1. [VERSI]
! CHARACTER*15 variable.
! Contains version-date information of ISORROPIA
!
! 2. [NCMP]
! INTEGER variable.
! The number of components needed in input array WI
! (or, the number of major species accounted for by ISORROPIA)
!
! 3. [NION]
! INTEGER variable
! The number of ions considered in the aqueous phase
!
! 4. [NAQGAS]
! INTEGER variable
! The number of undissociated species found in aqueous aerosol
! phase
!
! 5. [NSOL]
! INTEGER variable
! The number of solids considered in the solid aerosol phase
!
! 6. [NERR]
! INTEGER variable
! The size of the error stack (maximum number of errors that can
! be stored before the stack exhausts).
!
! 7. [TIN]
! DOUBLE PRECISION variable
! The value used for a very small number.
!
! 8. [GRT]
! DOUBLE PRECISION variable
! The value used for a very large number.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE ISORINF (VERSI, NCMP, NION, NAQGAS, NSOL, NERR, TIN, GRT)
implicit none
integer NCMP, NION, NAQGAS, NSOL, NERR
REAL(KIND=8) TIN, GRT
CHARACTER VERSI*(*)
!
! *** ASSIGN INFO *******************************************************
!
VERSI = VERSION
NCMP = NCOMP
! NION = NIONS
NSOL = 9
NERR = 25
TIN = 9.999999999999999E-021
GRT = 10000000000.0000
! NAQGAS = NGASAQ
! NSOL = NSLDS
! NERR = NERRMX
! TIN = TINY
! GRT = GREAT
!
RETURN
!
! *** END OF SUBROUTINE ISORINF *******************************************
!
END SUBROUTINE ISORINF
! ISOREV code
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ISRP1R
! *** THIS SUBROUTINE IS THE DRIVER ROUTINE FOR THE REVERSE PROBLEM OF
! AN AMMONIUM-SULFATE AEROSOL SYSTEM.
! THE COMPOSITION REGIME IS DETERMINED BY THE SULFATE RATIO AND BY
! THE AMBIENT RELATIVE HUMIDITY.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE ISRP1R (WI, RHI, TEMPI)
! implicit none
implicit none
REAL(KIND=8) WI(NCOMP),RHI,TEMPI
!
! *** INITIALIZE COMMON BLOCK VARIABLES *********************************
!
CALL INIT1 (WI, RHI, TEMPI)
!
! *** CALCULATE SULFATE RATIO *******************************************
!
IF (RH.GE.DRNH42S4) THEN ! WET AEROSOL, NEED NH4 AT SRATIO=2.0
SULRATW = GETASR(WAER(2), RHI) ! AEROSOL SULFATE RATIO
ELSE
SULRATW = 2.0D0 ! DRY AEROSOL SULFATE RATIO
ENDIF
SULRAT = WAER(3)/WAER(2) ! SULFATE RATIO
!
! *** FIND CALCULATION REGIME FROM (SULRAT,RH) **************************
!
! *** SULFATE POOR
!
IF (SULRATW.LE.SULRAT) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'K2'
CALL CALCK2 ! Only liquid (metastable)
ELSE
!
IF (RH.LT.DRNH42S4) THEN
SCASE = 'K1'
CALL CALCK1 ! NH42SO4 ; case K1
!
ELSEIF (DRNH42S4.LE.RH) THEN
SCASE = 'K2'
CALL CALCK2 ! Only liquid ; case K2
ENDIF
ENDIF
!
! *** SULFATE RICH (NO ACID)
!
ELSEIF (1.0.LE.SULRAT .AND. SULRAT.LT.SULRATW) THEN
W(2) = WAER(2)
W(3) = WAER(3)
!
IF(METSTBL.EQ.1) THEN
SCASE = 'B4'
CALL CALCB4 ! Only liquid (metastable)
SCASE = 'L4'
ELSE
!
IF (RH.LT.DRNH4HS4) THEN
SCASE = 'B1'
CALL CALCB1 ! NH4HSO4,LC,NH42SO4 ; case B1
SCASE = 'L1'
!
ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRLC) THEN
SCASE = 'B2'
CALL CALCB2 ! LC,NH42S4 ; case B2
SCASE = 'L2'
!
ELSEIF (DRLC.LE.RH .AND. RH.LT.DRNH42S4) THEN
SCASE = 'B3'
CALL CALCB3 ! NH42S4 ; case B3
SCASE = 'L3'
!
ELSEIF (DRNH42S4.LE.RH) THEN
SCASE = 'B4'
CALL CALCB4 ! Only liquid ; case B4
SCASE = 'L4'
ENDIF
ENDIF
!
CALL CALCNH3P ! Compute NH3(g)
!
! *** SULFATE RICH (FREE ACID)
!
ELSEIF (SULRAT.LT.1.0) THEN
W(2) = WAER(2)
W(3) = WAER(3)
!
IF(METSTBL.EQ.1) THEN
SCASE = 'C2'
CALL CALCC2 ! Only liquid (metastable)
SCASE = 'M2'
ELSE
!
IF (RH.LT.DRNH4HS4) THEN
SCASE = 'C1'
CALL CALCC1 ! NH4HSO4 ; case C1
SCASE = 'M1'
!
ELSEIF (DRNH4HS4.LE.RH) THEN
SCASE = 'C2'
CALL CALCC2 ! Only liquid ; case C2
SCASE = 'M2'
ENDIF
ENDIF
!
CALL CALCNH3P
!
ENDIF
RETURN
!
! *** END OF SUBROUTINE ISRP1R *****************************************
!
END SUBROUTINE ISRP1R
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ISRP2R
! *** THIS SUBROUTINE IS THE DRIVER ROUTINE FOR THE REVERSE PROBLEM OF
! AN AMMONIUM-SULFATE-NITRATE AEROSOL SYSTEM.
! THE COMPOSITION REGIME IS DETERMINED BY THE SULFATE RATIO AND BY
! THE AMBIENT RELATIVE HUMIDITY.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE ISRP2R (WI, RHI, TEMPI)
!implicit none
implicit none
REAL(KIND=8) WI(NCOMP), RHI, TEMPI
LOGICAL TRYLIQ
!
! *** INITIALIZE ALL VARIABLES IN COMMON BLOCK **************************
!
TRYLIQ = .TRUE. ! Assume liquid phase, sulfate poor limit
!
10 CALL INIT2 (WI, RHI, TEMPI)
!
! *** CALCULATE SULFATE RATIO *******************************************
!
IF (TRYLIQ .AND. RH.GE.DRNH4NO3) THEN ! *** WET AEROSOL
SULRATW = GETASR(WAER(2), RHI) ! LIMITING SULFATE RATIO
ELSE
SULRATW = 2.0D0 ! *** DRY AEROSOL
ENDIF
SULRAT = WAER(3)/WAER(2)
!
! *** FIND CALCULATION REGIME FROM (SULRAT,RH) **************************
!
! *** SULFATE POOR
!
IF (SULRATW.LE.SULRAT) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'N3'
CALL CALCN3 ! Only liquid (metastable)
ELSE
!
IF (RH.LT.DRNH4NO3) THEN
SCASE = 'N1'
CALL CALCN1 ! NH42SO4,NH4NO3 ; case N1
!
ELSEIF (DRNH4NO3.LE.RH .AND. RH.LT.DRNH42S4) THEN
SCASE = 'N2'
CALL CALCN2 ! NH42S4 ; case N2
!
ELSEIF (DRNH42S4.LE.RH) THEN
SCASE = 'N3'
CALL CALCN3 ! Only liquid ; case N3
ENDIF
ENDIF
!
! *** SULFATE RICH (NO ACID)
!
! FOR SOLVING THIS CASE, NITRIC ACID AND AMMONIA IN THE GAS PHASE ARE
! ASSUMED A MINOR SPECIES, THAT DO NOT SIGNIFICANTLY AFFECT THE
! AEROSOL EQUILIBRIUM.
!
ELSEIF (1.0.LE.SULRAT .AND. SULRAT.LT.SULRATW) THEN
W(2) = WAER(2)
W(3) = WAER(3)
W(4) = WAER(4)
!
IF(METSTBL.EQ.1) THEN
SCASE = 'B4'
CALL CALCB4 ! Only liquid (metastable)
SCASE = 'O4'
ELSE
!
IF (RH.LT.DRNH4HS4) THEN
SCASE = 'B1'
CALL CALCB1 ! NH4HSO4,LC,NH42SO4 ; case O1
SCASE = 'O1'
!
ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRLC) THEN
SCASE = 'B2'
CALL CALCB2 ! LC,NH42S4 ; case O2
SCASE = 'O2'
!
ELSEIF (DRLC.LE.RH .AND. RH.LT.DRNH42S4) THEN
SCASE = 'B3'
CALL CALCB3 ! NH42S4 ; case O3
SCASE = 'O3'
!
ELSEIF (DRNH42S4.LE.RH) THEN
SCASE = 'B4'
CALL CALCB4 ! Only liquid ; case O4
SCASE = 'O4'
ENDIF
ENDIF
!
! *** Add the NO3 to the solution now and calculate partitioning.
!
MOLAL(7) = WAER(4) ! There is always water, so NO3(aer) is NO3-
MOLAL(1) = MOLAL(1) + WAER(4) ! Add H+ to balance out
CALL CALCNAP ! HNO3, NH3 dissolved
CALL CALCNH3P
!
! *** SULFATE RICH (FREE ACID)
!
! FOR SOLVING THIS CASE, NITRIC ACID AND AMMONIA IN THE GAS PHASE ARE
! ASSUMED A MINOR SPECIES, THAT DO NOT SIGNIFICANTLY AFFECT THE
! AEROSOL EQUILIBRIUM.
!
ELSEIF (SULRAT.LT.1.0) THEN
W(2) = WAER(2)
W(3) = WAER(3)
W(4) = WAER(4)
!
IF(METSTBL.EQ.1) THEN
SCASE = 'C2'
CALL CALCC2 ! Only liquid (metastable)
SCASE = 'P2'
ELSE
!
IF (RH.LT.DRNH4HS4) THEN
SCASE = 'C1'
CALL CALCC1 ! NH4HSO4 ; case P1
SCASE = 'P1'
!
ELSEIF (DRNH4HS4.LE.RH) THEN
SCASE = 'C2'
CALL CALCC2 ! Only liquid ; case P2
SCASE = 'P2'
ENDIF
ENDIF
!
! *** Add the NO3 to the solution now and calculate partitioning.
!
MOLAL(7) = WAER(4) ! There is always water, so NO3(aer) is NO3-
MOLAL(1) = MOLAL(1) + WAER(4) ! Add H+ to balance out
!
CALL CALCNAP ! HNO3, NH3 dissolved
CALL CALCNH3P
ENDIF
!
! *** IF SULRATW < SULRAT < 2.0 and WATER = 0 => SULFATE RICH CASE.
!
IF (SULRATW.LE.SULRAT .AND. SULRAT.LT.2.0 .AND. WATER.LE.TINY) THEN
TRYLIQ = .FALSE.
GOTO 10
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE ISRP2R *****************************************
!
END SUBROUTINE ISRP2R
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ISRP3R
! *** THIS SUBROUTINE IS THE DRIVER ROUTINE FOR THE REVERSE PROBLEM OF
! AN AMMONIUM-SULFATE-NITRATE-CHLORIDE-SODIUM AEROSOL SYSTEM.
! THE COMPOSITION REGIME IS DETERMINED BY THE SULFATE & SODIUM
! RATIOS AND BY THE AMBIENT RELATIVE HUMIDITY.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE ISRP3R (WI, RHI, TEMPI)
!implicit none
implicit none
REAL(KIND=8) WI(NCOMP), RHI, TEMPI
LOGICAL TRYLIQ
INTEGER I
!cC
!cC *** ADJUST FOR TOO LITTLE AMMONIUM AND CHLORIDE ***********************
!cC
!c WI(3) = MAX (WI(3), 1.D-10) ! NH4+ : 1e-4 umoles/m3
!c WI(5) = MAX (WI(5), 1.D-10) ! Cl- : 1e-4 umoles/m3
!
! *** INITIALIZE ALL VARIABLES ******************************************
!
TRYLIQ = .TRUE. ! Use liquid phase sulfate poor limit
!
10 CALL ISOINIT3 (WI, RHI, TEMPI) ! COMMON block variables
!cC
!cC *** CHECK IF TOO MUCH SODIUM ; ADJUST AND ISSUE ERROR MESSAGE *********
!cC
!c REST = 2.D0*WAER(2) + WAER(4) + WAER(5)
!c IF (WAER(1).GT.REST) THEN ! NA > 2*SO4+CL+NO3 ?
!c WAER(1) = (ONE-1D-6)*REST ! Adjust Na amount
!c CALL PUSHERR (0050, 'ISRP3R') ! Warning error: Na adjusted
!c ENDIF
!
! *** CALCULATE SULFATE & SODIUM RATIOS *********************************
!
IF (TRYLIQ .AND. RH.GE.DRNH4NO3) THEN ! ** WET AEROSOL
FRSO4 = WAER(2) - WAER(1)/2.0D0 ! SULFATE UNBOUND BY SODIUM
FRSO4 = MAX(FRSO4, TINY)
SRI = GETASR(FRSO4, RHI) ! SULFATE RATIO FOR NH4+
SULRATW = (WAER(1)+FRSO4*SRI)/WAER(2) ! LIMITING SULFATE RATIO
SULRATW = MIN (SULRATW, 2.0D0)
ELSE
SULRATW = 2.0D0 ! ** DRY AEROSOL
ENDIF
SULRAT = (WAER(1)+WAER(3))/WAER(2)
SODRAT = WAER(1)/WAER(2)
!
! *** FIND CALCULATION REGIME FROM (SULRAT,RH) **************************
!
! *** SULFATE POOR ; SODIUM POOR
!
IF (SULRATW.LE.SULRAT .AND. SODRAT.LT.2.0) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'Q5'
CALL CALCQ5 ! Only liquid (metastable)
SCASE = 'Q5'
ELSE
!
IF (RH.LT.DRNH4NO3) THEN
SCASE = 'Q1'
CALL CALCQ1 ! NH42SO4,NH4NO3,NH4CL,NA2SO4
!
ELSEIF (DRNH4NO3.LE.RH .AND. RH.LT.DRNH4CL) THEN
SCASE = 'Q2'
CALL CALCQ2 ! NH42SO4,NH4CL,NA2SO4
!
ELSEIF (DRNH4CL.LE.RH .AND. RH.LT.DRNH42S4) THEN
SCASE = 'Q3'
CALL CALCQ3 ! NH42SO4,NA2SO4
!
ELSEIF (DRNH42S4.LE.RH .AND. RH.LT.DRNA2SO4) THEN
SCASE = 'Q4'
CALL CALCQ4 ! NA2SO4
SCASE = 'Q4'
!
ELSEIF (DRNA2SO4.LE.RH) THEN
SCASE = 'Q5'
CALL CALCQ5 ! Only liquid
SCASE = 'Q5'
ENDIF
ENDIF
!
! *** SULFATE POOR ; SODIUM RICH
!
ELSE IF (SULRAT.GE.SULRATW .AND. SODRAT.GE.2.0) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'R6'
CALL CALCR6 ! Only liquid (metastable)
SCASE = 'R6'
ELSE
!
IF (RH.LT.DRNH4NO3) THEN
SCASE = 'R1'
CALL CALCR1 ! NH4NO3,NH4CL,NA2SO4,NACL,NANO3
!
ELSEIF (DRNH4NO3.LE.RH .AND. RH.LT.DRNANO3) THEN
SCASE = 'R2'
CALL CALCR2 ! NH4CL,NA2SO4,NACL,NANO3
!
ELSEIF (DRNANO3.LE.RH .AND. RH.LT.DRNACL) THEN
SCASE = 'R3'
CALL CALCR3 ! NH4CL,NA2SO4,NACL
!
ELSEIF (DRNACL.LE.RH .AND. RH.LT.DRNH4CL) THEN
SCASE = 'R4'
CALL CALCR4 ! NH4CL,NA2SO4
!
ELSEIF (DRNH4CL.LE.RH .AND. RH.LT.DRNA2SO4) THEN
SCASE = 'R5'
CALL CALCR5 ! NA2SO4
SCASE = 'R5'
!
ELSEIF (DRNA2SO4.LE.RH) THEN
SCASE = 'R6'
CALL CALCR6 ! NO SOLID
SCASE = 'R6'
ENDIF
ENDIF
!
! *** SULFATE RICH (NO ACID)
!
ELSEIF (1.0.LE.SULRAT .AND. SULRAT.LT.SULRATW) THEN
DO 100 I=1,NCOMP
W(I) = WAER(I)
100 CONTINUE
!
IF(METSTBL.EQ.1) THEN
SCASE = 'I6'
CALL CALCI6 ! Only liquid (metastable)
SCASE = 'S6'
ELSE
!
IF (RH.LT.DRNH4HS4) THEN
SCASE = 'I1'
CALL CALCI1 ! NA2SO4,(NH4)2SO4,NAHSO4,NH4HSO4,LC
SCASE = 'S1'
!
ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRNAHSO4) THEN
SCASE = 'I2'
CALL CALCI2 ! NA2SO4,(NH4)2SO4,NAHSO4,LC
SCASE = 'S2'
!
ELSEIF (DRNAHSO4.LE.RH .AND. RH.LT.DRLC) THEN
SCASE = 'I3'
CALL CALCI3 ! NA2SO4,(NH4)2SO4,LC
SCASE = 'S3'
!
ELSEIF (DRLC.LE.RH .AND. RH.LT.DRNH42S4) THEN
SCASE = 'I4'
CALL CALCI4 ! NA2SO4,(NH4)2SO4
SCASE = 'S4'
!
ELSEIF (DRNH42S4.LE.RH .AND. RH.LT.DRNA2SO4) THEN
SCASE = 'I5'
CALL CALCI5 ! NA2SO4
SCASE = 'S5'
!
ELSEIF (DRNA2SO4.LE.RH) THEN
SCASE = 'I6'
CALL CALCI6 ! NO SOLIDS
SCASE = 'S6'
ENDIF
ENDIF
!
CALL CALCNHP ! HNO3, NH3, HCL in gas phase
CALL CALCNH3P
!
! *** SULFATE RICH (FREE ACID)
!
ELSEIF (SULRAT.LT.1.0) THEN
DO 200 I=1,NCOMP
W(I) = WAER(I)
200 CONTINUE
!
IF(METSTBL.EQ.1) THEN
SCASE = 'J3'
CALL CALCJ3 ! Only liquid (metastable)
SCASE = 'T3'
ELSE
!
IF (RH.LT.DRNH4HS4) THEN
SCASE = 'J1'
CALL CALCJ1 ! NH4HSO4,NAHSO4
SCASE = 'T1'
!
ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRNAHSO4) THEN
SCASE = 'J2'
CALL CALCJ2 ! NAHSO4
SCASE = 'T2'
!
ELSEIF (DRNAHSO4.LE.RH) THEN
SCASE = 'J3'
CALL CALCJ3
SCASE = 'T3'
ENDIF
ENDIF
!
CALL CALCNHP ! HNO3, NH3, HCL in gas phase
CALL CALCNH3P
!
ENDIF
!
! *** IF AFTER CALCULATIONS, SULRATW < SULRAT < 2.0
! and WATER = 0 => SULFATE RICH CASE.
!
IF (SULRATW.LE.SULRAT .AND. SULRAT.LT.2.0 .AND. WATER.LE.TINY) THEN
TRYLIQ = .FALSE.
GOTO 10
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE ISRP3R *****************************************
!
END SUBROUTINE ISRP3R
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCK2
! *** CASE K2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. LIQUID AEROSOL PHASE ONLY POSSIBLE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCK2
implicit none
REAL(KIND=8) NH4I, NH3GI, NH3AQ
REAL(KIND=8) AKW, SO4I, HSO4I, HI, OHI, DEL
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU =.TRUE. ! Outer loop activity calculation flag
FRST =.TRUE.
CALAIN =.TRUE.
!
! *** CALCULATE WATER CONTENT *****************************************
!
MOLALR(4)= MIN(WAER(2), 0.5d0*WAER(3))
WATER = MOLALR(4)/M0(4) ! ZSR correlation
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!C A21 = XK21*WATER*R*TEMP
A2 = XK2 *R*TEMP/XKW/RH*(GAMA(8)/GAMA(9))**2.
AKW = XKW *RH*WATER*WATER
!
NH4I = WAER(3)
SO4I = WAER(2)
HSO4I= ZERO
!
CALL CALCPH (2.D0*SO4I - NH4I, HI, OHI) ! Get pH
!
NH3AQ = ZERO ! AMMONIA EQUILIBRIUM
IF (HI.LT.OHI) THEN
CALL CALCAMAQ (NH4I, OHI, DEL)
NH4I = MAX (NH4I-DEL, ZERO)
OHI = MAX (OHI -DEL, TINY)
NH3AQ = DEL
HI = AKW/OHI
ENDIF
!
CALL CALCHS4 (HI, SO4I, ZERO, DEL) ! SULFATE EQUILIBRIUM
SO4I = SO4I - DEL
HI = HI - DEL
HSO4I = DEL
!
NH3GI = NH4I/HI/A2 ! NH3AQ/A21
!
! *** SPECIATION & WATER CONTENT ***************************************
!
MOLAL(1) = HI
MOLAL(3) = NH4I
MOLAL(5) = SO4I
MOLAL(6) = HSO4I
COH = OHI
GASAQ(1) = NH3AQ
GNH3 = NH3GI
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
20 RETURN
!
! *** END OF SUBROUTINE CALCK2 ****************************************
!
END SUBROUTINE CALCK2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCK1
! *** CASE K1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : (NH4)2SO4
!
! A SIMPLE MATERIAL BALANCE IS PERFORMED, AND THE SOLID (NH4)2SO4
! IS CALCULATED FROM THE SULFATES. THE EXCESS AMMONIA REMAINS IN
! THE GAS PHASE.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCK1
implicit none
!
CNH42S4 = MIN(WAER(2),0.5d0*WAER(3)) ! For bad input problems
GNH3 = ZERO
!
W(2) = CNH42S4
W(3) = 2.D0*CNH42S4 + GNH3
!
RETURN
!
! *** END OF SUBROUTINE CALCK1 ******************************************
!
END SUBROUTINE CALCK1
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCN3
! *** CASE N3
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. THERE IS ONLY A LIQUID PHASE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCN3
implicit none
REAL(KIND=8) NH4I, NO3I, NH3AQ, NO3AQ
REAL(KIND=8) AML5, AKW, SO4I, HSO4I, HI, OHI, GG, DEL
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU =.TRUE. ! Outer loop activity calculation flag
FRST =.TRUE.
CALAIN =.TRUE.
!
! *** AEROSOL WATER CONTENT
!
MOLALR(4) = MIN(WAER(2),0.5d0*WAER(3)) ! (NH4)2SO4
AML5 = MAX(WAER(3)-2.D0*MOLALR(4),ZERO) ! "free" NH4
MOLALR(5) = MAX(MIN(AML5,WAER(4)), ZERO) ! NH4NO3=MIN("free",NO3)
WATER = MOLALR(4)/M0(4) + MOLALR(5)/M0(5)
WATER = MAX(WATER, TINY)
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
A2 = XK2 *R*TEMP/XKW/RH*(GAMA(8)/GAMA(9))**2.
!C A21 = XK21*WATER*R*TEMP
A3 = XK4*R*TEMP*(WATER/GAMA(10))**2.0
A4 = XK7*(WATER/GAMA(4))**3.0
AKW = XKW *RH*WATER*WATER
!
! ION CONCENTRATIONS
!
NH4I = WAER(3)
NO3I = WAER(4)
SO4I = WAER(2)
HSO4I = ZERO
!
CALL CALCPH (2.D0*SO4I + NO3I - NH4I, HI, OHI)
!
! AMMONIA ASSOCIATION EQUILIBRIUM
!
NH3AQ = ZERO
NO3AQ = ZERO
GG = 2.D0*SO4I + NO3I - NH4I
IF (HI.LT.OHI) THEN
CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
HI = AKW/OHI
ELSE
HI = ZERO
CALL CALCNIAQ2 (GG, NO3I, HI, NO3AQ) ! HNO3
!
! CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
!
CALL CALCHS4 (HI, SO4I, ZERO, DEL)
SO4I = SO4I - DEL
HI = HI - DEL
HSO4I = DEL
OHI = AKW/HI
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL (1) = HI
MOLAL (3) = NH4I
MOLAL (5) = SO4I
MOLAL (6) = HSO4I
MOLAL (7) = NO3I
COH = OHI
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
!
GASAQ(1) = NH3AQ
GASAQ(3) = NO3AQ
!
GHNO3 = HI*NO3I/A3
GNH3 = NH4I/HI/A2 ! NH3AQ/A21
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP ******************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** RETURN ***********************************************************
!
20 RETURN
!
! *** END OF SUBROUTINE CALCN3 *****************************************
!
END SUBROUTINE CALCN3
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCN2
! *** CASE N2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCN2
implicit none
REAL(KIND=8) PSI1LO, PSI1HI, YLO, YHI, DX, X1, X2, X3, Y1, Y2, Y3
REAL(KIND=8) P4, YY
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
CHI1 = MIN(WAER(2),0.5d0*WAER(3)) ! (NH4)2SO4
CHI2 = MAX(WAER(3) - 2.D0*CHI1, ZERO) ! "Free" NH4+
CHI3 = MAX(WAER(4) - CHI2, ZERO) ! "Free" NO3
!
PSI2 = CHI2
PSI3 = CHI3
!
CALAOU = .TRUE. ! Outer loop activity calculation flag
PSI1LO = TINY ! Low limit
PSI1HI = CHI1 ! High limit
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI1HI
Y1 = FUNCN2 (X1)
IF (Y1.LE.EPS) RETURN ! IF (ABS(Y1).LE.EPS .OR. Y1.LE.ZERO) RETURN
YHI= Y1 ! Save Y-value at HI position
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI1HI-PSI1LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = MAX(X1-DX, ZERO)
Y2 = FUNCN2 (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION FOUND
!
YLO= Y1 ! Save Y-value at Hi position
IF (ABS(Y2) .LT. EPS) THEN ! X2 IS A SOLUTION
RETURN
!
! *** { YLO, YHI } < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH NH3
!
ELSE IF (YLO.LT.ZERO .AND. YHI.LT.ZERO) THEN
P4 = CHI4
YY = FUNCN2(P4)
GOTO 50
!
! *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH NH3
!
ELSE IF (YLO.GT.ZERO .AND. YHI.GT.ZERO) THEN
P4 = TINY
YY = FUNCN2(P4)
GOTO 50
ELSE
CALL PUSHERR (0001, 'CALCN2') ! WARNING ERROR: NO SOLUTION
RETURN
ENDIF
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCN2 (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCN2') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCN2 (X3)
50 CONTINUE
RETURN
!
! *** END OF SUBROUTINE CALCN2 ******************************************
!
END SUBROUTINE CALCN2
!======================================================================
!
! *** ISORROPIA CODE
! *** FUNCTION FUNCN2
! *** CASE D2
! FUNCTION THAT SOLVES THE SYSTEM OF EQUATIONS FOR CASE D2 ;
! AND RETURNS THE VALUE OF THE ZEROED FUNCTION IN FUNCN2.
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCN2 (P1)
implicit none
REAL(KIND=8) P1
REAL(KIND=8) NH4I, NO3I, NH3AQ, NO3AQ
REAL(KIND=8) AKW, SO4I, HSO4I, HI, OHI, GG, DEL
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
FRST = .TRUE.
CALAIN = .TRUE.
PSI1 = P1
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
A2 = XK2 *R*TEMP/XKW/RH*(GAMA(8)/GAMA(9))**2.
!C A21 = XK21*WATER*R*TEMP
A3 = XK4*R*TEMP*(WATER/GAMA(10))**2.0
A4 = XK7*(WATER/GAMA(4))**3.0
AKW = XKW *RH*WATER*WATER
!
! ION CONCENTRATIONS
!
NH4I = 2.D0*PSI1 + PSI2
NO3I = PSI2 + PSI3
SO4I = PSI1
HSO4I = ZERO
!
CALL CALCPH (2.D0*SO4I + NO3I - NH4I, HI, OHI)
!
! AMMONIA ASSOCIATION EQUILIBRIUM
!
NH3AQ = ZERO
NO3AQ = ZERO
GG = 2.D0*SO4I + NO3I - NH4I
IF (HI.LT.OHI) THEN
CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
HI = AKW/OHI
ELSE
HI = ZERO
CALL CALCNIAQ2 (GG, NO3I, HI, NO3AQ) ! HNO3
!
! CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
!
CALL CALCHS4 (HI, SO4I, ZERO, DEL)
SO4I = SO4I - DEL
HI = HI - DEL
HSO4I = DEL
OHI = AKW/HI
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL (1) = HI
MOLAL (3) = NH4I
MOLAL (5) = SO4I
MOLAL (6) = HSO4I
MOLAL (7) = NO3I
COH = OHI
!
CNH42S4 = CHI1 - PSI1
CNH4NO3 = ZERO
!
GASAQ(1) = NH3AQ
GASAQ(3) = NO3AQ
!
GHNO3 = HI*NO3I/A3
GNH3 = NH4I/HI/A2 ! NH3AQ/A21
!
! *** CALCULATE MOLALR ARRAY, WATER AND ACTIVITIES **********************
!
CALL CALCMR
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE OBJECTIVE FUNCTION ************************************
!
20 FUNCN2= NH4I*NH4I*SO4I/A4 - ONE
RETURN
!
! *** END OF FUNCTION FUNCN2 ********************************************
!
END FUNCTION FUNCN2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCN1
! *** CASE N1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4NO3
!
! THERE ARE TWO REGIMES DEFINED BY RELATIVE HUMIDITY:
! 1. RH < MDRH ; ONLY SOLID PHASE POSSIBLE (SUBROUTINE CALCN1A)
! 2. RH >= MDRH ; LIQUID PHASE POSSIBLE (MDRH REGION)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCN1
implicit none
! EXTERNAL CALCN1A, CALCN2
!
! *** REGIME DEPENDS UPON THE AMBIENT RELATIVE HUMIDITY *****************
!
IF (RH.LT.DRMASAN) THEN
SCASE = 'N1 ; SUBCASE 1'
CALL CALCN1A ! SOLID PHASE ONLY POSSIBLE
SCASE = 'N1 ; SUBCASE 1'
ELSE
SCASE = 'N1 ; SUBCASE 2'
CALL CALCMDRP (RH, DRMASAN, DRNH4NO3, CALCN1A, CALCN2)
SCASE = 'N1 ; SUBCASE 2'
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCN1 ******************************************
!
END SUBROUTINE CALCN1
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCN1A
! *** CASE N1 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4NO3
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCN1A
implicit none
!
! *** SETUP PARAMETERS *************************************************
!
!CC A1 = XK10/R/TEMP/R/TEMP
!
! *** CALCULATE AEROSOL COMPOSITION ************************************
!
!CC CHI1 = 2.D0*WAER(4) ! Free parameter ; arbitrary value.
PSI1 = WAER(4)
!
! *** The following statment is here to avoid negative NH4+ values in
! CALCN? routines that call CALCN1A
!
PSI2 = MAX(MIN(WAER(2),0.5d0*(WAER(3)-PSI1)),TINY)
!
CNH4NO3 = PSI1
CNH42S4 = PSI2
!
!CC GNH3 = CHI1 + PSI1 + 2.0*PSI2
!CC GHNO3 = A1/(CHI1-PSI1) + PSI1
GNH3 = ZERO
GHNO3 = ZERO
!
W(2) = PSI2
W(3) = GNH3 + PSI1 + 2.0*PSI2
W(4) = GHNO3 + PSI1
!
RETURN
!
! *** END OF SUBROUTINE CALCN1A *****************************************
!
END SUBROUTINE CALCN1A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCQ5
! *** CASE Q5
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0); SODIUM POOR (SODRAT < 2.0)
! 2. LIQUID AND SOLID PHASES ARE POSSIBLE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCQ5
implicit none
INTEGER I
!
REAL(KIND=8) NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ
REAL(KIND=8) AKW, SO4I, CLI, GG, BB, CC, DD, HI, OHI
REAL(KIND=8) GGNO3, GGCL, DEL, HSO4I
!
! *** SETUP PARAMETERS ************************************************
!
FRST =.TRUE.
CALAIN =.TRUE.
CALAOU =.TRUE.
!
! *** CALCULATE INITIAL SOLUTION ***************************************
!
CALL CALCQ1A
!
PSI1 = CNA2SO4 ! SALTS DISSOLVED
PSI4 = CNH4CL
PSI5 = CNH4NO3
PSI6 = CNH42S4
!
CALL CALCMR ! WATER
!
NH3AQ = ZERO
NO3AQ = ZERO
CLAQ = ZERO
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
AKW = XKW*RH*WATER*WATER ! H2O <==> H+
!
! ION CONCENTRATIONS
!
NAI = WAER(1)
SO4I = WAER(2)
NH4I = WAER(3)
NO3I = WAER(4)
CLI = WAER(5)
!
! SOLUTION ACIDIC OR BASIC?
!
GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
IF (GG.GT.TINY) THEN ! H+ in excess
BB =-GG
CC =-AKW
DD = BB*BB - 4.D0*CC
HI = 0.5D0*(-BB + SQRT(DD))
OHI= AKW/HI
ELSE ! OH- in excess
BB = GG
CC =-AKW
DD = BB*BB - 4.D0*CC
OHI= 0.5D0*(-BB + SQRT(DD))
HI = AKW/OHI
ENDIF
!
! UNDISSOCIATED SPECIES EQUILIBRIA
!
IF (HI.LT.OHI) THEN
CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
HI = AKW/OHI
HSO4I = ZERO
ELSE
GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
GGCL = MAX(GG-GGNO3, ZERO)
IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
IF (GGNO3.GT.TINY) THEN
IF (GGCL.LE.TINY) HI = ZERO
CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
ENDIF
!
! CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
!
CALL CALCHS4 (HI, SO4I, ZERO, DEL)
SO4I = SO4I - DEL
HI = HI - DEL
HSO4I = DEL
OHI = AKW/HI
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL(1) = HI
MOLAL(2) = NAI
MOLAL(3) = NH4I
MOLAL(4) = CLI
MOLAL(5) = SO4I
MOLAL(6) = HSO4I
MOLAL(7) = NO3I
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!cc CALL PUSHERR (0002, 'CALCQ5') ! WARNING ERROR: NO CONVERGENCE
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
!
GNH3 = NH4I/HI/A2
GHNO3 = HI*NO3I/A3
GHCL = HI*CLI /A4
!
GASAQ(1)= NH3AQ
GASAQ(2)= CLAQ
GASAQ(3)= NO3AQ
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNH4CL = ZERO
CNACL = ZERO
CNANO3 = ZERO
CNA2SO4 = ZERO
!
RETURN
!
! *** END OF SUBROUTINE CALCQ5 ******************************************
!
END SUBROUTINE CALCQ5
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCQ4
! *** CASE Q4
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0); SODIUM POOR (SODRAT < 2.0)
! 2. LIQUID AND SOLID PHASES ARE POSSIBLE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCQ4
implicit none
!
LOGICAL PSCONV1
REAL(KIND=8) PSI1O, ROOT3, NAI, SO4I, NH4I, NO3I, CLI
REAL(KIND=8) NH3AQ, NO3AQ, CLAQ, AKW, BB, CC, DD, GG, HI, OHI
REAL(KIND=8) GGNO3, GGCL, DEL, HSO4I
INTEGER ISLV
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
FRST =.TRUE.
CALAIN =.TRUE.
CALAOU =.TRUE.
!
PSCONV1 =.TRUE.
PSI1O =-GREAT
ROOT3 = ZERO
!
! *** CALCULATE INITIAL SOLUTION ***************************************
!
CALL CALCQ1A
!
CHI1 = CNA2SO4 ! SALTS
!
PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
PSI4 = CNH4CL
PSI5 = CNH4NO3
PSI6 = CNH42S4
!
CALL CALCMR ! WATER
!
NAI = WAER(1) ! LIQUID CONCENTRATIONS
SO4I = WAER(2)
NH4I = WAER(3)
NO3I = WAER(4)
CLI = WAER(5)
HSO4I = ZERO
NH3AQ = ZERO
NO3AQ = ZERO
CLAQ = ZERO
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
A5 = XK5 *(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
AKW = XKW*RH*WATER*WATER ! H2O <==> H+
!
! SODIUM SULFATE
!
IF (NAI*NAI*SO4I .GT. A5) THEN
BB =-(WAER(2) + WAER(1))
CC = WAER(1)*WAER(2) + 0.25*WAER(1)*WAER(1)
DD =-0.25*(WAER(1)*WAER(1)*WAER(2) - A5)
CALL POLY3(BB, CC, DD, ROOT3, ISLV)
IF (ISLV.NE.0) ROOT3 = TINY
ROOT3 = MIN (ROOT3, WAER(1)/2.0, WAER(2), CHI1)
ROOT3 = MAX (ROOT3, ZERO)
PSI1 = CHI1-ROOT3
ENDIF
PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
PSI1O = PSI1
!
! ION CONCENTRATIONS ; CORRECTIONS
!
NAI = WAER(1) - 2.D0*ROOT3
SO4I= WAER(2) - ROOT3
NH4I = WAER(3)
NO3I = WAER(4)
CLI = WAER(5)
!
! SOLUTION ACIDIC OR BASIC?
!
GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
IF (GG.GT.TINY) THEN ! H+ in excess
BB =-GG
CC =-AKW
DD = BB*BB - 4.D0*CC
HI = 0.5D0*(-BB + SQRT(DD))
OHI= AKW/HI
ELSE ! OH- in excess
BB = GG
CC =-AKW
DD = BB*BB - 4.D0*CC
OHI= 0.5D0*(-BB + SQRT(DD))
HI = AKW/OHI
ENDIF
!
! UNDISSOCIATED SPECIES EQUILIBRIA
!
IF (HI.LT.OHI) THEN
CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
HI = AKW/OHI
HSO4I = ZERO
ELSE
GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
GGCL = MAX(GG-GGNO3, ZERO)
IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
IF (GGNO3.GT.TINY) THEN
IF (GGCL.LE.TINY) HI = ZERO
CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
ENDIF
!
! CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
!
CALL CALCHS4 (HI, SO4I, ZERO, DEL)
SO4I = SO4I - DEL
HI = HI - DEL
HSO4I = DEL
OHI = AKW/HI
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL(1) = HI
MOLAL(2) = NAI
MOLAL(3) = NH4I
MOLAL(4) = CLI
MOLAL(5) = SO4I
MOLAL(6) = HSO4I
MOLAL(7) = NO3I
!
! *** CALCULATE WATER **************************************************
!
CALL CALCMR
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
IF (PSCONV1) GOTO 20
ENDIF
10 CONTINUE
!cc CALL PUSHERR (0002, 'CALCQ4') ! WARNING ERROR: NO CONVERGENCE
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
!
GNH3 = NH4I/HI/A2
GHNO3 = HI*NO3I/A3
GHCL = HI*CLI /A4
!
GASAQ(1)= NH3AQ
GASAQ(2)= CLAQ
GASAQ(3)= NO3AQ
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNH4CL = ZERO
CNACL = ZERO
CNANO3 = ZERO
CNA2SO4 = CHI1 - PSI1
!
RETURN
!
! *** END OF SUBROUTINE CALCQ4 ******************************************
!
END SUBROUTINE CALCQ4
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCQ3
! *** CASE Q3
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : NH4CL, NA2SO4, NANO3, NACL
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCQ3
implicit none
LOGICAL EXNO, EXCL
! EXTERNAL CALCQ1A, CALCQ4
!
! *** REGIME DEPENDS ON AMBIENT RELATIVE HUMIDITY & POSSIBLE SPECIES ***
!
EXNO = WAER(4).GT.TINY
EXCL = WAER(5).GT.TINY
!
IF (EXNO .OR. EXCL) THEN ! *** NITRATE OR CHLORIDE EXISTS
SCASE = 'Q3 ; SUBCASE 1'
CALL CALCQ3A
SCASE = 'Q3 ; SUBCASE 1'
!
ELSE ! *** NO CHLORIDE AND NITRATE
IF (RH.LT.DRMG3) THEN
SCASE = 'Q3 ; SUBCASE 2'
CALL CALCQ1A ! SOLID
SCASE = 'Q3 ; SUBCASE 2'
ELSE
SCASE = 'Q3 ; SUBCASE 3' ! MDRH (NH4)2SO4, NA2SO4
CALL CALCMDRP (RH, DRMG3, DRNH42S4, CALCQ1A, CALCQ4)
SCASE = 'Q3 ; SUBCASE 3'
ENDIF
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCQ3 ******************************************
!
END SUBROUTINE CALCQ3
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCQ3A
! *** CASE Q3 ; SUBCASE A
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0); SODIUM POOR (SODRAT < 2.0)
! 2. LIQUID AND SOLID PHASES ARE POSSIBLE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCQ3A
implicit none
!
LOGICAL PSCONV1, PSCONV6
REAL(KIND=8) PSI1O, ROOT3, NAI, SO4I, NH4I, NO3I, CLI
REAL(KIND=8) NH3AQ, NO3AQ, CLAQ, AKW, BB, CC, DD, GG, HI, OHI
REAL(KIND=8) GGNO3, GGCL, DEL, HSO4I,PSI6O, ROOT1
INTEGER ISLV
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
FRST =.TRUE.
CALAIN =.TRUE.
CALAOU =.TRUE.
!
PSCONV1 =.TRUE.
PSCONV6 =.TRUE.
!
PSI1O =-GREAT
PSI6O =-GREAT
!
ROOT1 = ZERO
ROOT3 = ZERO
!
! *** CALCULATE INITIAL SOLUTION ***************************************
!
CALL CALCQ1A
!
CHI1 = CNA2SO4 ! SALTS
CHI4 = CNH4CL
CHI6 = CNH42S4
!
PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
PSI4 = CNH4CL
PSI5 = CNH4NO3
PSI6 = CNH42S4
!
CALL CALCMR ! WATER
!
NAI = WAER(1) ! LIQUID CONCENTRATIONS
SO4I = WAER(2)
NH4I = WAER(3)
NO3I = WAER(4)
CLI = WAER(5)
HSO4I = ZERO
NH3AQ = ZERO
NO3AQ = ZERO
CLAQ = ZERO
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
A5 = XK5 *(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
A7 = XK7 *(WATER/GAMA(4))**3. ! (NH4)2SO4 <==> Na+
AKW = XKW*RH*WATER*WATER ! H2O <==> H+
!
! SODIUM SULFATE
!
IF (NAI*NAI*SO4I .GT. A5) THEN
BB =-(WAER(2) + WAER(1) - ROOT1)
CC = WAER(1)*(WAER(2) - ROOT1) + 0.25*WAER(1)*WAER(1)
DD =-0.25*(WAER(1)*WAER(1)*(WAER(2) - ROOT1) - A5)
CALL POLY3(BB, CC, DD, ROOT3, ISLV)
IF (ISLV.NE.0) ROOT3 = TINY
ROOT3 = MIN (ROOT3, WAER(1)/2.0, WAER(2) - ROOT1, CHI1)
ROOT3 = MAX (ROOT3, ZERO)
PSI1 = CHI1-ROOT3
ENDIF
PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
PSI1O = PSI1
!
! AMMONIUM SULFATE
!
IF (NH4I*NH4I*SO4I .GT. A4) THEN
BB =-(WAER(2)+WAER(3)-ROOT3)
CC = WAER(3)*(WAER(2)-ROOT3+0.5D0*WAER(3))
DD =-((WAER(2)-ROOT3)*WAER(3)**2.D0 + A4)/4.D0
CALL POLY3(BB, CC, DD, ROOT1, ISLV)
IF (ISLV.NE.0) ROOT1 = TINY
ROOT1 = MIN(ROOT1, WAER(3), WAER(2)-ROOT3, CHI6)
ROOT1 = MAX(ROOT1, ZERO)
PSI6 = CHI6-ROOT1
ENDIF
PSCONV6 = ABS(PSI6-PSI6O) .LE. EPS*PSI6O
PSI6O = PSI6
!
! ION CONCENTRATIONS
!
NAI = WAER(1) - 2.D0*ROOT3
SO4I= WAER(2) - ROOT1 - ROOT3
NH4I= WAER(3) - 2.D0*ROOT1
NO3I= WAER(4)
CLI = WAER(5)
!
! SOLUTION ACIDIC OR BASIC?
!
GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
IF (GG.GT.TINY) THEN ! H+ in excess
BB =-GG
CC =-AKW
DD = BB*BB - 4.D0*CC
HI = 0.5D0*(-BB + SQRT(DD))
OHI= AKW/HI
ELSE ! OH- in excess
BB = GG
CC =-AKW
DD = BB*BB - 4.D0*CC
OHI= 0.5D0*(-BB + SQRT(DD))
HI = AKW/OHI
ENDIF
!
! UNDISSOCIATED SPECIES EQUILIBRIA
!
IF (HI.LT.OHI) THEN
CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
HI = AKW/OHI
HSO4I = ZERO
ELSE
GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
GGCL = MAX(GG-GGNO3, ZERO)
IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
IF (GGNO3.GT.TINY) THEN
IF (GGCL.LE.TINY) HI = ZERO
CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
ENDIF
!
! CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
!
CALL CALCHS4 (HI, SO4I, ZERO, DEL)
SO4I = SO4I - DEL
HI = HI - DEL
HSO4I = DEL
OHI = AKW/HI
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL(1) = HI
MOLAL(2) = NAI
MOLAL(3) = NH4I
MOLAL(4) = CLI
MOLAL(5) = SO4I
MOLAL(6) = HSO4I
MOLAL(7) = NO3I
!
! *** CALCULATE WATER **************************************************
!
CALL CALCMR
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
IF (PSCONV1 .AND. PSCONV6) GOTO 20
ENDIF
10 CONTINUE
!cc CALL PUSHERR (0002, 'CALCQ3A') ! WARNING ERROR: NO CONVERGENCE
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
!
GNH3 = NH4I/HI/A2
GHNO3 = HI*NO3I/A3
GHCL = HI*CLI /A4
!
GASAQ(1)= NH3AQ
GASAQ(2)= CLAQ
GASAQ(3)= NO3AQ
!
CNH42S4 = CHI6 - PSI6
CNH4NO3 = ZERO
CNH4CL = ZERO
CNACL = ZERO
CNANO3 = ZERO
CNA2SO4 = CHI1 - PSI1
!
RETURN
!
! *** END OF SUBROUTINE CALCQ3A *****************************************
!
END SUBROUTINE CALCQ3A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCQ2
! *** CASE Q2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : NH4CL, NA2SO4, NANO3, NACL
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCQ2
implicit none
LOGICAL EXNO, EXCL
! EXTERNAL CALCQ1A, CALCQ3A, CALCQ4
!
! *** REGIME DEPENDS ON AMBIENT RELATIVE HUMIDITY & POSSIBLE SPECIES ***
!
EXNO = WAER(4).GT.TINY
EXCL = WAER(5).GT.TINY
!
IF (EXNO) THEN ! *** NITRATE EXISTS
SCASE = 'Q2 ; SUBCASE 1'
CALL CALCQ2A
SCASE = 'Q2 ; SUBCASE 1'
!
ELSEIF (.NOT.EXNO .AND. EXCL) THEN ! *** ONLY CHLORIDE EXISTS
IF (RH.LT.DRMG2) THEN
SCASE = 'Q2 ; SUBCASE 2'
CALL CALCQ1A ! SOLID
SCASE = 'Q2 ; SUBCASE 2'
ELSE
SCASE = 'Q2 ; SUBCASE 3' ! MDRH (NH4)2SO4, NA2SO4, NH4CL
CALL CALCMDRP (RH, DRMG2, DRNH4CL, CALCQ1A, CALCQ3A)
SCASE = 'Q2 ; SUBCASE 3'
ENDIF
!
ELSE ! *** NO CHLORIDE AND NITRATE
IF (RH.LT.DRMG3) THEN
SCASE = 'Q2 ; SUBCASE 2'
CALL CALCQ1A ! SOLID
SCASE = 'Q2 ; SUBCASE 2'
ELSE
SCASE = 'Q2 ; SUBCASE 4' ! MDRH (NH4)2SO4, NA2SO4
CALL CALCMDRP (RH, DRMG3, DRNH42S4, CALCQ1A, CALCQ4)
SCASE = 'Q2 ; SUBCASE 4'
ENDIF
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCQ2 ******************************************
!
END SUBROUTINE CALCQ2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCQ2A
! *** CASE Q2 ; SUBCASE A
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0); SODIUM POOR (SODRAT < 2.0)
! 2. LIQUID AND SOLID PHASES ARE POSSIBLE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCQ2A
implicit none
!
LOGICAL PSCONV1, PSCONV4, PSCONV6
REAL(KIND=8) NH4I, NAI, NO3I, HSO4I, NH3AQ, NO3AQ, CLAQ, SO4I, CLI
REAL(KIND=8) PSI1O, PSI4O, PSI6O, ROOT1, ROOT2, ROOT3
REAL(KIND=8) ROOT2A, ROOT2B
REAL(KIND=8) AKW, BB, CC, DD, GG, HI, OHI
REAL(KIND=8) GGNO3, GGCL
REAL(KIND=8) A14, DEL
INTEGER I
INTEGER ISLV
!
! *** SETUP PARAMETERS ************************************************
!
FRST =.TRUE.
CALAIN =.TRUE.
CALAOU =.TRUE.
!
PSCONV1 =.TRUE.
PSCONV4 =.TRUE.
PSCONV6 =.TRUE.
!
PSI1O =-GREAT
PSI4O =-GREAT
PSI6O =-GREAT
!
ROOT1 = ZERO
ROOT2 = ZERO
ROOT3 = ZERO
!
! *** CALCULATE INITIAL SOLUTION ***************************************
!
CALL CALCQ1A
!
CHI1 = CNA2SO4 ! SALTS
CHI4 = CNH4CL
CHI6 = CNH42S4
!
PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
PSI4 = CNH4CL
PSI5 = CNH4NO3
PSI6 = CNH42S4
!
CALL CALCMR ! WATER
!
NAI = WAER(1) ! LIQUID CONCENTRATIONS
SO4I = WAER(2)
NH4I = WAER(3)
NO3I = WAER(4)
CLI = WAER(5)
HSO4I = ZERO
NH3AQ = ZERO
NO3AQ = ZERO
CLAQ = ZERO
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
A5 = XK5 *(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
A14 = XK14*(WATER/GAMA(6))**2. ! NH4Cl <==> NH4+
A7 = XK7 *(WATER/GAMA(4))**3. ! (NH4)2SO4 <==> Na+
AKW = XKW*RH*WATER*WATER ! H2O <==> H+
!
! AMMONIUM CHLORIDE
!
IF (NH4I*CLI .GT. A14) THEN
BB =-(WAER(3) + WAER(5) - 2.D0*ROOT1)
CC = WAER(5)*(WAER(3) - 2.D0*ROOT1) - A14
DD = BB*BB - 4.D0*CC
IF (DD.LT.ZERO) THEN
ROOT2 = ZERO
ELSE
DD = SQRT(DD)
ROOT2A= 0.5D0*(-BB+DD)
ROOT2B= 0.5D0*(-BB-DD)
IF (ZERO.LE.ROOT2A) THEN
ROOT2 = ROOT2A
ELSE
ROOT2 = ROOT2B
ENDIF
ROOT2 = MIN(ROOT2, WAER(5), WAER(3) - 2.D0*ROOT1, CHI4)
ROOT2 = MAX(ROOT2, ZERO)
PSI4 = CHI4 - ROOT2
ENDIF
ENDIF
PSCONV4 = ABS(PSI4-PSI4O) .LE. EPS*PSI4O
PSI4O = PSI4
!
! SODIUM SULFATE
!
IF (NAI*NAI*SO4I .GT. A5) THEN
BB =-(WAER(2) + WAER(1) - ROOT1)
CC = WAER(1)*(WAER(2) - ROOT1) + 0.25*WAER(1)*WAER(1)
DD =-0.25*(WAER(1)*WAER(1)*(WAER(2) - ROOT1) - A5)
CALL POLY3(BB, CC, DD, ROOT3, ISLV)
IF (ISLV.NE.0) ROOT3 = TINY
ROOT3 = MIN (ROOT3, WAER(1)/2.0, WAER(2) - ROOT1, CHI1)
ROOT3 = MAX (ROOT3, ZERO)
PSI1 = CHI1-ROOT3
ENDIF
PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
PSI1O = PSI1
!
! AMMONIUM SULFATE
!
IF (NH4I*NH4I*SO4I .GT. A4) THEN
BB =-(WAER(2)+WAER(3)-ROOT2-ROOT3)
CC = (WAER(3)-ROOT2)*(WAER(2)-ROOT3+0.5D0*(WAER(3)-ROOT2))
DD =-((WAER(2)-ROOT3)*(WAER(3)-ROOT2)**2.D0 + A4)/4.D0
CALL POLY3(BB, CC, DD, ROOT1, ISLV)
IF (ISLV.NE.0) ROOT1 = TINY
ROOT1 = MIN(ROOT1, WAER(3)-ROOT2, WAER(2)-ROOT3, CHI6)
ROOT1 = MAX(ROOT1, ZERO)
PSI6 = CHI6-ROOT1
ENDIF
PSCONV6 = ABS(PSI6-PSI6O) .LE. EPS*PSI6O
PSI6O = PSI6
!
! ION CONCENTRATIONS
!
NAI = WAER(1) - 2.D0*ROOT3
SO4I= WAER(2) - ROOT1 - ROOT3
NH4I= WAER(3) - ROOT2 - 2.D0*ROOT1
NO3I= WAER(4)
CLI = WAER(5) - ROOT2
!
! SOLUTION ACIDIC OR BASIC?
!
GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
IF (GG.GT.TINY) THEN ! H+ in excess
BB =-GG
CC =-AKW
DD = BB*BB - 4.D0*CC
HI = 0.5D0*(-BB + SQRT(DD))
OHI= AKW/HI
ELSE ! OH- in excess
BB = GG
CC =-AKW
DD = BB*BB - 4.D0*CC
OHI= 0.5D0*(-BB + SQRT(DD))
HI = AKW/OHI
ENDIF
!
! UNDISSOCIATED SPECIES EQUILIBRIA
!
IF (HI.LT.OHI) THEN
CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
HI = AKW/OHI
HSO4I = ZERO
ELSE
GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
GGCL = MAX(GG-GGNO3, ZERO)
IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
IF (GGNO3.GT.TINY) THEN
IF (GGCL.LE.TINY) HI = ZERO
CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
ENDIF
!
! CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
!
CALL CALCHS4 (HI, SO4I, ZERO, DEL)
SO4I = SO4I - DEL
HI = HI - DEL
HSO4I = DEL
OHI = AKW/HI
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL(1) = HI
MOLAL(2) = NAI
MOLAL(3) = NH4I
MOLAL(4) = CLI
MOLAL(5) = SO4I
MOLAL(6) = HSO4I
MOLAL(7) = NO3I
!
! *** CALCULATE WATER **************************************************
!
CALL CALCMR
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
IF (PSCONV1 .AND. PSCONV4 .AND. PSCONV6) GOTO 20
ENDIF
10 CONTINUE
!cc CALL PUSHERR (0002, 'CALCQ2A') ! WARNING ERROR: NO CONVERGENCE
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
!
GNH3 = NH4I/HI/A2
GHNO3 = HI*NO3I/A3
GHCL = HI*CLI /A4
!
GASAQ(1)= NH3AQ
GASAQ(2)= CLAQ
GASAQ(3)= NO3AQ
!
CNH42S4 = CHI6 - PSI6
CNH4NO3 = ZERO
CNH4CL = CHI4 - PSI4
CNACL = ZERO
CNANO3 = ZERO
CNA2SO4 = CHI1 - PSI1
!
RETURN
!
! *** END OF SUBROUTINE CALCQ2A *****************************************
!
END SUBROUTINE CALCQ2A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCQ1
! *** CASE Q1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, (NH4)2SO4, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCQ1
implicit none
LOGICAL EXNO, EXCL
! EXTERNAL CALCQ1A, CALCQ2A, CALCQ3A, CALCQ4
!
! *** REGIME DEPENDS ON AMBIENT RELATIVE HUMIDITY & POSSIBLE SPECIES ***
!
EXNO = WAER(4).GT.TINY
EXCL = WAER(5).GT.TINY
!
IF (EXNO .AND. EXCL) THEN ! *** NITRATE & CHLORIDE EXIST
IF (RH.LT.DRMG1) THEN
SCASE = 'Q1 ; SUBCASE 1'
CALL CALCQ1A ! SOLID
SCASE = 'Q1 ; SUBCASE 1'
ELSE
SCASE = 'Q1 ; SUBCASE 2' ! MDRH (NH4)2SO4, NA2SO4, NH4CL, NH4NO3
CALL CALCMDRP (RH, DRMG1, DRNH4NO3, CALCQ1A, CALCQ2A)
SCASE = 'Q1 ; SUBCASE 2'
ENDIF
!
ELSE IF (EXNO .AND. .NOT.EXCL) THEN ! *** ONLY NITRATE EXISTS
IF (RH.LT.DRMQ1) THEN
SCASE = 'Q1 ; SUBCASE 1'
CALL CALCQ1A ! SOLID
SCASE = 'Q1 ; SUBCASE 1'
ELSE
SCASE = 'Q1 ; SUBCASE 3' ! MDRH (NH4)2SO4, NA2SO4, NH4NO3
CALL CALCMDRP (RH, DRMQ1, DRNH4NO3, CALCQ1A, CALCQ2A)
SCASE = 'Q1 ; SUBCASE 3'
ENDIF
!
ELSE IF (.NOT.EXNO .AND. EXCL) THEN ! *** ONLY CHLORIDE EXISTS
IF (RH.LT.DRMG2) THEN
SCASE = 'Q1 ; SUBCASE 1'
CALL CALCQ1A ! SOLID
SCASE = 'Q1 ; SUBCASE 1'
ELSE
SCASE = 'Q1 ; SUBCASE 4' ! MDRH (NH4)2SO4, NA2SO4, NH4CL
CALL CALCMDRP (RH, DRMG2, DRNH4CL, CALCQ1A, CALCQ3A)
SCASE = 'Q1 ; SUBCASE 4'
ENDIF
!
ELSE ! *** NO CHLORIDE AND NITRATE
IF (RH.LT.DRMG3) THEN
SCASE = 'Q1 ; SUBCASE 1'
CALL CALCQ1A ! SOLID
SCASE = 'Q1 ; SUBCASE 1'
ELSE
SCASE = 'Q1 ; SUBCASE 5' ! MDRH (NH4)2SO4, NA2SO4
CALL CALCMDRP (RH, DRMG3, DRNH42S4, CALCQ1A, CALCQ4)
SCASE = 'Q1 ; SUBCASE 5'
ENDIF
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCQ1 ******************************************
!
END SUBROUTINE CALCQ1
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCQ1A
! *** CASE Q1 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, (NH4)2SO4, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCQ1A
implicit none
REAL(KIND=8) FRNH3
!
! *** CALCULATE SOLIDS **************************************************
!
CNA2SO4 = 0.5d0*WAER(1)
FRSO4 = MAX (WAER(2)-CNA2SO4, ZERO)
!
CNH42S4 = MAX (MIN(FRSO4,0.5d0*WAER(3)), TINY)
FRNH3 = MAX (WAER(3)-2.D0*CNH42S4, ZERO)
!
CNH4NO3 = MIN (FRNH3, WAER(4))
!CC FRNO3 = MAX (WAER(4)-CNH4NO3, ZERO)
FRNH3 = MAX (FRNH3-CNH4NO3, ZERO)
!
CNH4CL = MIN (FRNH3, WAER(5))
!CC FRCL = MAX (WAER(5)-CNH4CL, ZERO)
FRNH3 = MAX (FRNH3-CNH4CL, ZERO)
!
! *** OTHER PHASES ******************************************************
!
WATER = ZERO
!
GNH3 = ZERO
GHNO3 = ZERO
GHCL = ZERO
!
RETURN
!
! *** END OF SUBROUTINE CALCQ1A *****************************************
!
END SUBROUTINE CALCQ1A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCR6
! *** CASE R6
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0); SODIUM RICH (SODRAT >= 2.0)
! 2. THERE IS ONLY A LIQUID PHASE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCR6
implicit none
!
REAL(KIND=8) NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, HSO4I
REAL(KIND=8) AKW, SO4I, CLI, GG, BB, CC, DD,HI, OHI, DEL
REAL(KIND=8) GGNO3, GGCL
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
CALL CALCR1A
!
PSI1 = CNA2SO4
PSI2 = CNANO3
PSI3 = CNACL
PSI4 = CNH4CL
PSI5 = CNH4NO3
!
FRST = .TRUE.
CALAIN = .TRUE.
CALAOU = .TRUE.
!
! *** CALCULATE WATER **************************************************
!
CALL CALCMR
!
! *** SETUP LIQUID CONCENTRATIONS **************************************
!
HSO4I = ZERO
NH3AQ = ZERO
NO3AQ = ZERO
CLAQ = ZERO
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
AKW = XKW*RH*WATER*WATER ! H2O <==> H+
!
NAI = WAER(1)
SO4I = WAER(2)
NH4I = WAER(3)
NO3I = WAER(4)
CLI = WAER(5)
!
! SOLUTION ACIDIC OR BASIC?
!
GG = 2.D0*WAER(2) + NO3I + CLI - NAI - NH4I
IF (GG.GT.TINY) THEN ! H+ in excess
BB =-GG
CC =-AKW
DD = BB*BB - 4.D0*CC
HI = 0.5D0*(-BB + SQRT(DD))
OHI= AKW/HI
ELSE ! OH- in excess
BB = GG
CC =-AKW
DD = BB*BB - 4.D0*CC
OHI= 0.5D0*(-BB + SQRT(DD))
HI = AKW/OHI
ENDIF
!
! UNDISSOCIATED SPECIES EQUILIBRIA
!
IF (HI.LT.OHI) THEN
CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
HI = AKW/OHI
ELSE
GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
GGCL = MAX(GG-GGNO3, ZERO)
IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
IF (GGNO3.GT.TINY) THEN
IF (GGCL.LE.TINY) HI = ZERO
CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
ENDIF
!
! CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
!
CALL CALCHS4 (HI, SO4I, ZERO, DEL)
SO4I = SO4I - DEL
HI = HI - DEL
HSO4I = DEL
OHI = AKW/HI
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL(1) = HI
MOLAL(2) = NAI
MOLAL(3) = NH4I
MOLAL(4) = CLI
MOLAL(5) = SO4I
MOLAL(6) = HSO4I
MOLAL(7) = NO3I
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!cc CALL PUSHERR (0002, 'CALCR6') ! WARNING ERROR: NO CONVERGENCE
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
!
GNH3 = NH4I/HI/A2
GHNO3 = HI*NO3I/A3
GHCL = HI*CLI /A4
!
GASAQ(1) = NH3AQ
GASAQ(2) = CLAQ
GASAQ(3) = NO3AQ
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNH4CL = ZERO
CNACL = ZERO
CNANO3 = ZERO
CNA2SO4 = ZERO
!
RETURN
!
! *** END OF SUBROUTINE CALCR6 ******************************************
!
END SUBROUTINE CALCR6
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCR5
! *** CASE R5
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0); SODIUM RICH (SODRAT >= 2.0)
! 2. LIQUID AND SOLID PHASES ARE POSSIBLE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCR5
implicit none
!
LOGICAL PSCONV
REAL(KIND=8) NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ
REAL(KIND=8) PSIO, SO4I, CLI, AKW, HSO4I, ROOT, BB, CC, DD, GG, HI, OHI
REAL(KIND=8) GGNO3, GGCL, DEL
LOGICAL NEAN, NEAC, NESN, NESC
INTEGER I
INTEGER ISLV
!
! *** SETUP PARAMETERS ************************************************
!
CALL CALCR1A ! DRY SOLUTION
!
NEAN = CNH4NO3.LE.TINY ! NH4NO3 ! Water exists?
NEAC = CNH4CL .LE.TINY ! NH4CL
NESN = CNANO3 .LE.TINY ! NANO3
NESC = CNACL .LE.TINY ! NACL
IF (NEAN .AND. NEAC .AND. NESN .AND. NESC) RETURN
!
CHI1 = CNA2SO4
!
PSI1 = CNA2SO4
PSI2 = CNANO3
PSI3 = CNACL
PSI4 = CNH4CL
PSI5 = CNH4NO3
!
PSIO =-GREAT
!
! *** CALCULATE WATER **************************************************
!
CALL CALCMR
!
FRST = .TRUE.
CALAIN = .TRUE.
CALAOU = .TRUE.
PSCONV = .FALSE.
!
! *** SETUP LIQUID CONCENTRATIONS **************************************
!
NAI = WAER(1)
SO4I = WAER(2)
NH4I = WAER(3)
NO3I = WAER(4)
CLI = WAER(5)
HSO4I = ZERO
NH3AQ = ZERO
NO3AQ = ZERO
CLAQ = ZERO
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
A5 = XK5*(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
AKW = XKW*RH*WATER*WATER ! H2O <==> H+
!
! SODIUM SULFATE
!
ROOT = ZERO
IF (NAI*NAI*SO4I .GT. A5) THEN
BB =-3.D0*CHI1
CC = 3.D0*CHI1**2.0
DD =-CHI1**3.0 + 0.25D0*A5
CALL POLY3(BB, CC, DD, ROOT, ISLV)
IF (ISLV.NE.0) ROOT = TINY
ROOT = MIN (MAX(ROOT,ZERO), CHI1)
PSI1 = CHI1-ROOT
ENDIF
PSCONV = ABS(PSI1-PSIO) .LE. EPS*PSIO
PSIO = PSI1
!
! ION CONCENTRATIONS
!
NAI = WAER(1) - 2.D0*ROOT
SO4I = WAER(2) - ROOT
NH4I = WAER(3)
NO3I = WAER(4)
CLI = WAER(5)
!
! SOLUTION ACIDIC OR BASIC?
!
GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
IF (GG.GT.TINY) THEN ! H+ in excess
BB =-GG
CC =-AKW
DD = BB*BB - 4.D0*CC
HI = 0.5D0*(-BB + SQRT(DD))
OHI= AKW/HI
ELSE ! OH- in excess
BB = GG
CC =-AKW
DD = BB*BB - 4.D0*CC
OHI= 0.5D0*(-BB + SQRT(DD))
HI = AKW/OHI
ENDIF
!
! UNDISSOCIATED SPECIES EQUILIBRIA
!
IF (HI.LT.OHI) THEN
CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
HI = AKW/OHI
ELSE
GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
GGCL = MAX(GG-GGNO3, ZERO)
IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
IF (GGNO3.GT.TINY) THEN
IF (GGCL.LE.TINY) HI = ZERO
CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
ENDIF
!
! CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
!
CALL CALCHS4 (HI, SO4I, ZERO, DEL)
SO4I = SO4I - DEL
HI = HI - DEL
HSO4I = DEL
OHI = AKW/HI
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL(1) = HI
MOLAL(2) = NAI
MOLAL(3) = NH4I
MOLAL(4) = CLI
MOLAL(5) = SO4I
MOLAL(6) = HSO4I
MOLAL(7) = NO3I
!
! *** CALCULATE WATER **************************************************
!
CALL CALCMR
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
IF (PSCONV) GOTO 20
ENDIF
10 CONTINUE
!cc CALL PUSHERR (0002, 'CALCR5') ! WARNING ERROR: NO CONVERGENCE
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
!C A21 = XK21*WATER*R*TEMP
A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
!
GNH3 = NH4I/HI/A2 ! NH4I*OHI/A2/AKW
GHNO3 = HI*NO3I/A3
GHCL = HI*CLI /A4
!
GASAQ(1) = NH3AQ
GASAQ(2) = CLAQ
GASAQ(3) = NO3AQ
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNH4CL = ZERO
CNACL = ZERO
CNANO3 = ZERO
CNA2SO4 = CHI1 - PSI1
!
RETURN
!
! *** END OF SUBROUTINE CALCR5 ******************************************
!
END SUBROUTINE CALCR5
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCR4
! *** CASE R4
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NA2SO4, NANO3, NACL
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCR4
implicit none
LOGICAL EXAN, EXAC, EXSN, EXSC
! EXTERNAL CALCR1A, CALCR5
!
! *** SOLVE FOR DRY CASE AND SEE WHICH SOLIDS ARE POSSIBLE **************
!
SCASE = 'R4 ; SUBCASE 2'
CALL CALCR1A ! SOLID
SCASE = 'R4 ; SUBCASE 2'
!
EXAN = CNH4NO3.GT.TINY ! NH4NO3
EXAC = CNH4CL .GT.TINY ! NH4CL
EXSN = CNANO3 .GT.TINY ! NANO3
EXSC = CNACL .GT.TINY ! NACL
!
! *** REGIME DEPENDS ON RELATIVE HUMIDITY AND POSSIBLE SPECIES **********
!
IF (EXAN .OR. EXSN .OR. EXSC) THEN ! *** NH4NO3,NANO3 EXIST
IF (RH.GE.DRMH1) THEN
SCASE = 'R4 ; SUBCASE 1'
CALL CALCR4A
SCASE = 'R4 ; SUBCASE 1'
ENDIF
!
ELSE IF (EXAC) THEN ! *** NH4CL EXISTS ONLY
IF (RH.GE.DRMR5) THEN
SCASE = 'R4 ; SUBCASE 3'
CALL CALCMDRP (RH, DRMR5, DRNH4CL, CALCR1A, CALCR5)
SCASE = 'R4 ; SUBCASE 3'
ENDIF
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCR4 ******************************************
!
END SUBROUTINE CALCR4
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCR4A
! *** CASE R4A
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0); SODIUM RICH (SODRAT >= 2.0)
! 2. LIQUID AND SOLID PHASES ARE POSSIBLE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCR4A
implicit none
!
LOGICAL PSCONV1, PSCONV4
REAL(KIND=8) NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ
REAL(KIND=8) PSIO1, PSIO4, PSI10, PSI3O, A14, SO4I, CLI, AKW, HSO4I, ROOT, BB, CC, DD, GG, HI, OHI
REAL(KIND=8) GGNO3, GGCL, DEL
INTEGER I
INTEGER ISLV
!
! *** SETUP PARAMETERS ************************************************
!
FRST = .TRUE.
CALAIN = .TRUE.
CALAOU = .TRUE.
PSCONV1 = .FALSE.
PSCONV4 = .FALSE.
PSIO1 =-GREAT
PSIO4 =-GREAT
!
! *** CALCULATE INITIAL SOLUTION ***************************************
!
CALL CALCR1A
!
CHI1 = CNA2SO4 ! SALTS
CHI4 = CNH4CL
!
PSI1 = CNA2SO4
PSI2 = CNANO3
PSI3 = CNACL
PSI4 = CNH4CL
PSI5 = CNH4NO3
!
CALL CALCMR ! WATER
!
NAI = WAER(1) ! LIQUID CONCENTRATIONS
SO4I = WAER(2)
NH4I = WAER(3)
NO3I = WAER(4)
CLI = WAER(5)
HSO4I = ZERO
NH3AQ = ZERO
NO3AQ = ZERO
CLAQ = ZERO
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
A5 = XK5 *(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
A14 = XK14*(WATER/GAMA(6))**2. ! NH4Cl <==> NH4+
AKW = XKW*RH*WATER*WATER ! H2O <==> H+
!
! SODIUM SULFATE
!
ROOT = ZERO
IF (NAI*NAI*SO4I .GT. A5) THEN
BB =-3.D0*CHI1
CC = 3.D0*CHI1**2.0
DD =-CHI1**3.0 + 0.25D0*A5
CALL POLY3(BB, CC, DD, ROOT, ISLV)
IF (ISLV.NE.0) ROOT = TINY
ROOT = MIN (MAX(ROOT,ZERO), CHI1)
PSI1 = CHI1-ROOT
NAI = WAER(1) - 2.D0*ROOT
SO4I = WAER(2) - ROOT
ENDIF
PSCONV1 = ABS(PSI1-PSIO1) .LE. EPS*PSIO1
PSIO1 = PSI1
!
! AMMONIUM CHLORIDE
!
ROOT = ZERO
IF (NH4I*CLI .GT. A14) THEN
BB =-(NH4I + CLI)
CC =-A14 + NH4I*CLI
DD = BB*BB - 4.D0*CC
ROOT = 0.5D0*(-BB-SQRT(DD))
IF (ROOT.GT.TINY) THEN
ROOT = MIN(ROOT, CHI4)
PSI4 = CHI4 - ROOT
NH4I = WAER(3) - ROOT
CLI = WAER(5) - ROOT
ENDIF
ENDIF
PSCONV4 = ABS(PSI4-PSIO4) .LE. EPS*PSIO4
PSIO4 = PSI4
!
NO3I = WAER(4)
!
! SOLUTION ACIDIC OR BASIC?
!
GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
IF (GG.GT.TINY) THEN ! H+ in excess
BB =-GG
CC =-AKW
DD = BB*BB - 4.D0*CC
HI = 0.5D0*(-BB + SQRT(DD))
OHI= AKW/HI
ELSE ! OH- in excess
BB = GG
CC =-AKW
DD = BB*BB - 4.D0*CC
OHI= 0.5D0*(-BB + SQRT(DD))
HI = AKW/OHI
ENDIF
!
! UNDISSOCIATED SPECIES EQUILIBRIA
!
IF (HI.LT.OHI) THEN
CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
HI = AKW/OHI
ELSE
GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
GGCL = MAX(GG-GGNO3, ZERO)
IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
IF (GGNO3.GT.TINY) THEN
IF (GGCL.LE.TINY) HI = ZERO
CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
ENDIF
!
! CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
!
CALL CALCHS4 (HI, SO4I, ZERO, DEL)
SO4I = SO4I - DEL
HI = HI - DEL
HSO4I = DEL
OHI = AKW/HI
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL(1) = HI
MOLAL(2) = NAI
MOLAL(3) = NH4I
MOLAL(4) = CLI
MOLAL(5) = SO4I
MOLAL(6) = HSO4I
MOLAL(7) = NO3I
!
! *** CALCULATE WATER **************************************************
!
CALL CALCMR
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
IF (PSCONV1 .AND. PSCONV4) GOTO 20
ENDIF
10 CONTINUE
!cc CALL PUSHERR (0002, 'CALCR4A') ! WARNING ERROR: NO CONVERGENCE
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
!
GNH3 = NH4I/HI/A2
GHNO3 = HI*NO3I/A3
GHCL = HI*CLI /A4
!
GASAQ(1)= NH3AQ
GASAQ(2)= CLAQ
GASAQ(3)= NO3AQ
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNH4CL = CHI4 - PSI4
CNACL = ZERO
CNANO3 = ZERO
CNA2SO4 = CHI1 - PSI1
!
RETURN
!
! *** END OF SUBROUTINE CALCR4A *****************************************
!
END SUBROUTINE CALCR4A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCR3
! *** CASE R3
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NA2SO4, NANO3, NACL
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCR3
implicit none
LOGICAL EXAN, EXAC, EXSN, EXSC
! EXTERNAL CALCR1A, CALCR4A, CALCR5
!
! *** SOLVE FOR DRY CASE AND SEE WHICH SOLIDS ARE POSSIBLE **************
!
SCASE = 'R3 ; SUBCASE 2'
CALL CALCR1A ! SOLID
SCASE = 'R3 ; SUBCASE 2'
!
EXAN = CNH4NO3.GT.TINY ! NH4NO3
EXAC = CNH4CL .GT.TINY ! NH4CL
EXSN = CNANO3 .GT.TINY ! NANO3
EXSC = CNACL .GT.TINY ! NACL
!
! *** REGIME DEPENDS ON RELATIVE HUMIDITY AND POSSIBLE SPECIES **********
!
IF (EXAN .OR. EXSN) THEN ! *** NH4NO3,NANO3 EXIST
IF (RH.GE.DRMH1) THEN
SCASE = 'R3 ; SUBCASE 1'
CALL CALCR3A
SCASE = 'R3 ; SUBCASE 1'
ENDIF
!
ELSE IF (.NOT.EXAN .AND. .NOT.EXSN) THEN ! *** NH4NO3,NANO3 = 0
IF ( EXAC .AND. EXSC) THEN
IF (RH.GE.DRMR4) THEN
SCASE = 'R3 ; SUBCASE 3'
CALL CALCMDRP (RH, DRMR4, DRNACL, CALCR1A, CALCR4A)
SCASE = 'R3 ; SUBCASE 3'
ENDIF
ELSE IF (.NOT.EXAC .AND. EXSC) THEN
IF (RH.GE.DRMR2) THEN
SCASE = 'R3 ; SUBCASE 4'
CALL CALCMDRP (RH, DRMR2, DRNACL, CALCR1A, CALCR4A)
SCASE = 'R3 ; SUBCASE 4'
ENDIF
ELSE IF ( EXAC .AND. .NOT.EXSC) THEN
IF (RH.GE.DRMR5) THEN
SCASE = 'R3 ; SUBCASE 5'
CALL CALCMDRP (RH, DRMR5, DRNACL, CALCR1A, CALCR5)
SCASE = 'R3 ; SUBCASE 5'
ENDIF
ENDIF
!
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCR3 ******************************************
!
END SUBROUTINE CALCR3
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCR3A
! *** CASE R3A
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0); SODIUM RICH (SODRAT >= 2.0)
! 2. LIQUID AND SOLID PHASES ARE POSSIBLE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCR3A
implicit none
!
LOGICAL PSCONV1, PSCONV3, PSCONV4
REAL(KIND=8) NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, HSO4I, SO4I, CLI
REAL(KIND=8) A14, AKW, BB, CC, DD, GG, HI, OHI
REAL(KIND=8) PSI1O, PSI4O, PSI3O, ROOT1, ROOT2, ROOT3
REAL(KIND=8) ROOT2A, ROOT2B, ROOT3A, ROOT3B
REAL(KIND=8) GGNO3, GGCL, DEL
INTEGER I
INTEGER ISLV
!
! *** SETUP PARAMETERS ************************************************
!
FRST =.TRUE.
CALAIN =.TRUE.
CALAOU =.TRUE.
PSCONV1 =.TRUE.
PSCONV3 =.TRUE.
PSCONV4 =.TRUE.
PSI1O =-GREAT
PSI3O =-GREAT
PSI4O =-GREAT
ROOT1 = ZERO
ROOT2 = ZERO
ROOT3 = ZERO
!
! *** CALCULATE INITIAL SOLUTION ***************************************
!
CALL CALCR1A
!
CHI1 = CNA2SO4 ! SALTS
CHI4 = CNH4CL
CHI3 = CNACL
!
PSI1 = CNA2SO4
PSI2 = CNANO3
PSI3 = CNACL
PSI4 = CNH4CL
PSI5 = CNH4NO3
!
CALL CALCMR ! WATER
!
NAI = WAER(1) ! LIQUID CONCENTRATIONS
SO4I = WAER(2)
NH4I = WAER(3)
NO3I = WAER(4)
CLI = WAER(5)
HSO4I = ZERO
NH3AQ = ZERO
NO3AQ = ZERO
CLAQ = ZERO
!
MOLAL(1) = ZERO
MOLAL(2) = NAI
MOLAL(3) = NH4I
MOLAL(4) = CLI
MOLAL(5) = SO4I
MOLAL(6) = HSO4I
MOLAL(7) = NO3I
!
CALL CALCACT ! CALCULATE ACTIVITY COEFFICIENTS
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
A5 = XK5 *(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
A8 = XK8 *(WATER/GAMA(1))**2. ! NaCl <==> Na+
A14 = XK14*(WATER/GAMA(6))**2. ! NH4Cl <==> NH4+
AKW = XKW*RH*WATER*WATER ! H2O <==> H+
!
! AMMONIUM CHLORIDE
!
IF (NH4I*CLI .GT. A14) THEN
BB =-(WAER(3) + WAER(5) - ROOT3)
CC =-A14 + NH4I*(WAER(5) - ROOT3)
DD = MAX(BB*BB - 4.D0*CC, ZERO)
ROOT2A= 0.5D0*(-BB+SQRT(DD))
ROOT2B= 0.5D0*(-BB-SQRT(DD))
IF (ZERO.LE.ROOT2A) THEN
ROOT2 = ROOT2A
ELSE
ROOT2 = ROOT2B
ENDIF
ROOT2 = MIN(MAX(ZERO, ROOT2), MAX(WAER(5)-ROOT3,ZERO), CHI4, WAER(3))
PSI4 = CHI4 - ROOT2
ENDIF
PSCONV4 = ABS(PSI4-PSI4O) .LE. EPS*PSI4O
PSI4O = PSI4
!
! SODIUM SULFATE
!
IF (NAI*NAI*SO4I .GT. A5) THEN
BB =-(CHI1 + WAER(1) - ROOT3)
CC = 0.25D0*(WAER(1) - ROOT3)*(4.D0*CHI1+WAER(1)-ROOT3)
DD =-0.25D0*(CHI1*(WAER(1)-ROOT3)**2.D0 - A5)
CALL POLY3(BB, CC, DD, ROOT1, ISLV)
IF (ISLV.NE.0) ROOT1 = TINY
ROOT1 = MIN (MAX(ROOT1,ZERO), MAX(WAER(1)-ROOT3,ZERO), CHI1, WAER(2))
PSI1 = CHI1-ROOT1
ENDIF
PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
PSI1O = PSI1
!
! ION CONCENTRATIONS
!
NAI = WAER(1) - (2.D0*ROOT1 + ROOT3)
SO4I= WAER(2) - ROOT1
NH4I= WAER(3) - ROOT2
CLI = WAER(5) - (ROOT3 + ROOT2)
NO3I= WAER(4)
!
! SODIUM CHLORIDE ; To obtain new value for ROOT3
!
IF (NAI*CLI .GT. A8) THEN
BB =-((CHI1-2.D0*ROOT1) + (WAER(5) - ROOT2))
CC = (CHI1-2.D0*ROOT1)*(WAER(5) - ROOT2) - A8
DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
ROOT3A= 0.5D0*(-BB-SQRT(DD))
ROOT3B= 0.5D0*(-BB+SQRT(DD))
IF (ZERO.LE.ROOT3A) THEN
ROOT3 = ROOT3A
ELSE
ROOT3 = ROOT3B
ENDIF
ROOT3 = MIN(MAX(ROOT3, ZERO), CHI3)
PSI3 = CHI3-ROOT3
ENDIF
PSCONV3 = ABS(PSI3-PSI3O) .LE. EPS*PSI3O
PSI3O = PSI3
!
! SOLUTION ACIDIC OR BASIC?
!
GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
IF (GG.GT.TINY) THEN ! H+ in excess
BB =-GG
CC =-AKW
DD = BB*BB - 4.D0*CC
HI = 0.5D0*(-BB + SQRT(DD))
OHI= AKW/HI
ELSE ! OH- in excess
BB = GG
CC =-AKW
DD = BB*BB - 4.D0*CC
OHI= 0.5D0*(-BB + SQRT(DD))
HI = AKW/OHI
ENDIF
!
! UNDISSOCIATED SPECIES EQUILIBRIA
!
IF (HI.LT.OHI) THEN
CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
HI = AKW/OHI
ELSE
GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
GGCL = MAX(GG-GGNO3, ZERO)
IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
IF (GGNO3.GT.TINY) THEN
IF (GGCL.LE.TINY) HI = ZERO
CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
ENDIF
!
! CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
!
CALL CALCHS4 (HI, SO4I, ZERO, DEL)
SO4I = SO4I - DEL
HI = HI - DEL
HSO4I = DEL
OHI = AKW/HI
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL(1) = HI
MOLAL(2) = NAI
MOLAL(3) = NH4I
MOLAL(4) = CLI
MOLAL(5) = SO4I
MOLAL(6) = HSO4I
MOLAL(7) = NO3I
!
! *** CALCULATE WATER **************************************************
!
CALL CALCMR
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
IF (PSCONV1.AND.PSCONV3.AND.PSCONV4) GOTO 20
ENDIF
10 CONTINUE
!cc CALL PUSHERR (0002, 'CALCR3A') ! WARNING ERROR: NO CONVERGENCE
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
20 IF (CLI.LE.TINY .AND. WAER(5).GT.TINY) THEN !No disslv Cl-;solid only
DO 30 I=1,NIONS
MOLAL(I) = ZERO
30 CONTINUE
DO 40 I=1,NGASAQ
GASAQ(I) = ZERO
40 CONTINUE
CALL CALCR1A
ELSE
A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
!
GNH3 = NH4I/HI/A2
GHNO3 = HI*NO3I/A3
GHCL = HI*CLI /A4
!
GASAQ(1)= NH3AQ
GASAQ(2)= CLAQ
GASAQ(3)= NO3AQ
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNH4CL = CHI4 - PSI4
CNACL = CHI3 - PSI3
CNANO3 = ZERO
CNA2SO4 = CHI1 - PSI1
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCR3A *****************************************
!
END SUBROUTINE CALCR3A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCR2
! *** CASE R2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NA2SO4, NANO3, NACL
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCR2
implicit none
LOGICAL EXAN, EXAC, EXSN, EXSC
! EXTERNAL CALCR1A, CALCR3A, CALCR4A, CALCR5
!
! *** SOLVE FOR DRY CASE AND SEE WHICH SOLIDS ARE POSSIBLE **************
!
SCASE = 'R2 ; SUBCASE 2'
CALL CALCR1A ! SOLID
SCASE = 'R2 ; SUBCASE 2'
!
EXAN = CNH4NO3.GT.TINY ! NH4NO3
EXAC = CNH4CL .GT.TINY ! NH4CL
EXSN = CNANO3 .GT.TINY ! NANO3
EXSC = CNACL .GT.TINY ! NACL
!
! *** REGIME DEPENDS ON RELATIVE HUMIDITY AND POSSIBLE SPECIES **********
!
IF (EXAN) THEN ! *** NH4NO3 EXISTS
IF (RH.GE.DRMH1) THEN
SCASE = 'R2 ; SUBCASE 1'
CALL CALCR2A
SCASE = 'R2 ; SUBCASE 1'
ENDIF
!
ELSE IF (.NOT.EXAN) THEN ! *** NH4NO3 = 0
IF ( EXAC .AND. EXSN .AND. EXSC) THEN
IF (RH.GE.DRMH2) THEN
SCASE = 'R2 ; SUBCASE 3'
CALL CALCMDRP (RH, DRMH2, DRNANO3, CALCR1A, CALCR3A)
SCASE = 'R2 ; SUBCASE 3'
ENDIF
ELSE IF (.NOT.EXAC .AND. EXSN .AND. EXSC) THEN
IF (RH.GE.DRMR1) THEN
SCASE = 'R2 ; SUBCASE 4'
CALL CALCMDRP (RH, DRMR1, DRNANO3, CALCR1A, CALCR3A)
SCASE = 'R2 ; SUBCASE 4'
ENDIF
ELSE IF (.NOT.EXAC .AND. .NOT.EXSN .AND. EXSC) THEN
IF (RH.GE.DRMR2) THEN
SCASE = 'R2 ; SUBCASE 5'
CALL CALCMDRP (RH, DRMR2, DRNACL, CALCR1A, CALCR4A)
SCASE = 'R2 ; SUBCASE 5'
ENDIF
ELSE IF (.NOT.EXAC .AND. EXSN .AND. .NOT.EXSC) THEN
IF (RH.GE.DRMR3) THEN
SCASE = 'R2 ; SUBCASE 6'
CALL CALCMDRP (RH, DRMR3, DRNANO3, CALCR1A, CALCR3A)
SCASE = 'R2 ; SUBCASE 6'
ENDIF
ELSE IF ( EXAC .AND. .NOT.EXSN .AND. EXSC) THEN
IF (RH.GE.DRMR4) THEN
SCASE = 'R2 ; SUBCASE 7'
CALL CALCMDRP (RH, DRMR4, DRNACL, CALCR1A, CALCR4A)
SCASE = 'R2 ; SUBCASE 7'
ENDIF
ELSE IF ( EXAC .AND. .NOT.EXSN .AND. .NOT.EXSC) THEN
IF (RH.GE.DRMR5) THEN
SCASE = 'R2 ; SUBCASE 8'
CALL CALCMDRP (RH, DRMR5, DRNH4CL, CALCR1A, CALCR5)
SCASE = 'R2 ; SUBCASE 8'
ENDIF
ELSE IF ( EXAC .AND. EXSN .AND. .NOT.EXSC) THEN
IF (RH.GE.DRMR6) THEN
SCASE = 'R2 ; SUBCASE 9'
CALL CALCMDRP (RH, DRMR6, DRNANO3, CALCR1A, CALCR3A)
SCASE = 'R2 ; SUBCASE 9'
ENDIF
ENDIF
!
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCR2 ******************************************
!
END SUBROUTINE CALCR2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCR2A
! *** CASE R2A
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0); SODIUM RICH (SODRAT >= 2.0)
! 2. LIQUID AND SOLID PHASES ARE POSSIBLE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCR2A
implicit none
!
LOGICAL PSCONV1, PSCONV2, PSCONV3, PSCONV4
REAL(KIND=8) NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, HSO4I, SO4I, CLI
REAL(KIND=8) A9, A14, AKW, BB, CC, DD, GG, HI, OHI
REAL(KIND=8) PSI1O, PSI2O, PSI4O, PSI3O, ROOT1, ROOT2, ROOT3, ROOT4
REAL(KIND=8) ROOT2A, ROOT2B, ROOT3A, ROOT3B, ROOT4A, ROOT4B
REAL(KIND=8) GGNO3, GGCL, DEL
INTEGER I
INTEGER ISLV
!
! *** SETUP PARAMETERS ************************************************
!
FRST =.TRUE.
CALAIN =.TRUE.
CALAOU =.TRUE.
!
PSCONV1 =.TRUE.
PSCONV2 =.TRUE.
PSCONV3 =.TRUE.
PSCONV4 =.TRUE.
!
PSI1O =-GREAT
PSI2O =-GREAT
PSI3O =-GREAT
PSI4O =-GREAT
!
ROOT1 = ZERO
ROOT2 = ZERO
ROOT3 = ZERO
ROOT4 = ZERO
!
! *** CALCULATE INITIAL SOLUTION ***************************************
!
CALL CALCR1A
!
CHI1 = CNA2SO4 ! SALTS
CHI2 = CNANO3
CHI3 = CNACL
CHI4 = CNH4CL
!
PSI1 = CNA2SO4
PSI2 = CNANO3
PSI3 = CNACL
PSI4 = CNH4CL
PSI5 = CNH4NO3
!
CALL CALCMR ! WATER
!
NAI = WAER(1) ! LIQUID CONCENTRATIONS
SO4I = WAER(2)
NH4I = WAER(3)
NO3I = WAER(4)
CLI = WAER(5)
HSO4I = ZERO
NH3AQ = ZERO
NO3AQ = ZERO
CLAQ = ZERO
!
MOLAL(1) = ZERO
MOLAL(2) = NAI
MOLAL(3) = NH4I
MOLAL(4) = CLI
MOLAL(5) = SO4I
MOLAL(6) = HSO4I
MOLAL(7) = NO3I
!
CALL CALCACT ! CALCULATE ACTIVITY COEFFICIENTS
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
A5 = XK5 *(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
A8 = XK8 *(WATER/GAMA(1))**2. ! NaCl <==> Na+
A9 = XK9 *(WATER/GAMA(3))**2. ! NaNO3 <==> Na+
A14 = XK14*(WATER/GAMA(6))**2. ! NH4Cl <==> NH4+
AKW = XKW*RH*WATER*WATER ! H2O <==> H+
!
! AMMONIUM CHLORIDE
!
IF (NH4I*CLI .GT. A14) THEN
BB =-(WAER(3) + WAER(5) - ROOT3)
CC = NH4I*(WAER(5) - ROOT3) - A14
DD = MAX(BB*BB - 4.D0*CC, ZERO)
DD = SQRT(DD)
ROOT2A= 0.5D0*(-BB+DD)
ROOT2B= 0.5D0*(-BB-DD)
IF (ZERO.LE.ROOT2A) THEN
ROOT2 = ROOT2A
ELSE
ROOT2 = ROOT2B
ENDIF
ROOT2 = MIN(MAX(ROOT2, ZERO), CHI4)
PSI4 = CHI4 - ROOT2
ENDIF
PSCONV4 = ABS(PSI4-PSI4O) .LE. EPS*PSI4O
PSI4O = PSI4
!
! SODIUM SULFATE
!
IF (NAI*NAI*SO4I .GT. A5) THEN
BB =-(WAER(2) + WAER(1) - ROOT3 - ROOT4)
CC = WAER(1)*(2.D0*ROOT3 + 2.D0*ROOT4 - 4.D0*WAER(2) - ONE)&
-(ROOT3 + ROOT4)**2.0 + 4.D0*WAER(2)*(ROOT3 + ROOT4)
CC =-0.25*CC
DD = WAER(1)*WAER(2)*(ONE - 2.D0*ROOT3 - 2.D0*ROOT4) + &
WAER(2)*(ROOT3 + ROOT4)**2.0 - A5
DD =-0.25*DD
CALL POLY3(BB, CC, DD, ROOT1, ISLV)
IF (ISLV.NE.0) ROOT1 = TINY
ROOT1 = MIN (MAX(ROOT1,ZERO), CHI1)
PSI1 = CHI1-ROOT1
ENDIF
PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
PSI1O = PSI1
!
! SODIUM NITRATE
!
IF (NAI*NO3I .GT. A9) THEN
BB =-(WAER(4) + WAER(1) - 2.D0*ROOT1 - ROOT3)
CC = WAER(4)*(WAER(1) - 2.D0*ROOT1 - ROOT3) - A9
DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
ROOT4A= 0.5D0*(-BB-DD)
ROOT4B= 0.5D0*(-BB+DD)
IF (ZERO.LE.ROOT4A) THEN
ROOT4 = ROOT4A
ELSE
ROOT4 = ROOT4B
ENDIF
ROOT4 = MIN(MAX(ROOT4, ZERO), CHI2)
PSI2 = CHI2-ROOT4
ENDIF
PSCONV2 = ABS(PSI2-PSI2O) .LE. EPS*PSI2O
PSI2O = PSI2
!
! ION CONCENTRATIONS
!
NAI = WAER(1) - (2.D0*ROOT1 + ROOT3 + ROOT4)
SO4I= WAER(2) - ROOT1
NH4I= WAER(3) - ROOT2
NO3I= WAER(4) - ROOT4
CLI = WAER(5) - (ROOT3 + ROOT2)
!
! SODIUM CHLORIDE ; To obtain new value for ROOT3
!
IF (NAI*CLI .GT. A8) THEN
BB =-(WAER(1) - 2.D0*ROOT1 + WAER(5) - ROOT2 - ROOT4)
CC = (WAER(5) + ROOT2)*(WAER(1) - 2.D0*ROOT1 - ROOT4) - A8
DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
ROOT3A= 0.5D0*(-BB-DD)
ROOT3B= 0.5D0*(-BB+DD)
IF (ZERO.LE.ROOT3A) THEN
ROOT3 = ROOT3A
ELSE
ROOT3 = ROOT3B
ENDIF
ROOT3 = MIN(MAX(ROOT3, ZERO), CHI3)
PSI3 = CHI3-ROOT3
ENDIF
PSCONV3 = ABS(PSI3-PSI3O) .LE. EPS*PSI3O
PSI3O = PSI3
!
! SOLUTION ACIDIC OR BASIC?
!
GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
IF (GG.GT.TINY) THEN ! H+ in excess
BB =-GG
CC =-AKW
DD = BB*BB - 4.D0*CC
HI = 0.5D0*(-BB + SQRT(DD))
OHI= AKW/HI
ELSE ! OH- in excess
BB = GG
CC =-AKW
DD = BB*BB - 4.D0*CC
OHI= 0.5D0*(-BB + SQRT(DD))
HI = AKW/OHI
ENDIF
!
! UNDISSOCIATED SPECIES EQUILIBRIA
!
IF (HI.LT.OHI) THEN
CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
HI = AKW/OHI
ELSE
GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
GGCL = MAX(GG-GGNO3, ZERO)
IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
IF (GGNO3.GT.TINY) THEN
IF (GGCL.LE.TINY) HI = ZERO
CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
ENDIF
!
! CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
!
CALL CALCHS4 (HI, SO4I, ZERO, DEL)
SO4I = SO4I - DEL
HI = HI - DEL
HSO4I = DEL
OHI = AKW/HI
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL(1) = HI
MOLAL(2) = NAI
MOLAL(3) = NH4I
MOLAL(4) = CLI
MOLAL(5) = SO4I
MOLAL(6) = HSO4I
MOLAL(7) = NO3I
!
! *** CALCULATE WATER **************************************************
!
CALL CALCMR
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
IF (PSCONV1.AND.PSCONV2.AND.PSCONV3.AND.PSCONV4) GOTO 20
ENDIF
10 CONTINUE
!cc CALL PUSHERR (0002, 'CALCR2A') ! WARNING ERROR: NO CONVERGENCE
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
20 IF (CLI.LE.TINY .AND. WAER(5).GT.TINY) THEN !No disslv Cl-;solid only
DO 30 I=1,NIONS
MOLAL(I) = ZERO
30 CONTINUE
DO 40 I=1,NGASAQ
GASAQ(I) = ZERO
40 CONTINUE
CALL CALCR1A
ELSE ! OK, aqueous phase present
A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
!
GNH3 = NH4I/HI/A2
GHNO3 = HI*NO3I/A3
GHCL = HI*CLI /A4
!
GASAQ(1)= NH3AQ
GASAQ(2)= CLAQ
GASAQ(3)= NO3AQ
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNH4CL = CHI4 - PSI4
CNACL = CHI3 - PSI3
CNANO3 = CHI2 - PSI2
CNA2SO4 = CHI1 - PSI1
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCR2A *****************************************
!
END SUBROUTINE CALCR2A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCR1
! *** CASE R1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NA2SO4, NANO3, NACL
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCR1
implicit none
LOGICAL EXAN, EXAC, EXSN, EXSC
! EXTERNAL CALCR1A, CALCR2A, CALCR3A, CALCR4A, CALCR5
!
! *** SOLVE FOR DRY CASE AND SEE WHICH SOLIDS ARE POSSIBLE **************
!
SCASE = 'R1 ; SUBCASE 1'
CALL CALCR1A ! SOLID
SCASE = 'R1 ; SUBCASE 1'
!
EXAN = CNH4NO3.GT.TINY ! NH4NO3
EXAC = CNH4CL .GT.TINY ! NH4CL
EXSN = CNANO3 .GT.TINY ! NANO3
EXSC = CNACL .GT.TINY ! NACL
!
! *** REGIME DEPENDS ON RELATIVE HUMIDITY AND POSSIBLE SPECIES **********
!
IF (EXAN.AND.EXAC.AND.EXSC.AND.EXSN) THEN ! *** ALL EXIST
IF (RH.GE.DRMH1) THEN
SCASE = 'R1 ; SUBCASE 2' ! MDRH
CALL CALCMDRP (RH, DRMH1, DRNH4NO3, CALCR1A, CALCR2A)
SCASE = 'R1 ; SUBCASE 2'
ENDIF
!
ELSE IF (.NOT.EXAN) THEN ! *** NH4NO3 = 0
IF ( EXAC .AND. EXSN .AND. EXSC) THEN
IF (RH.GE.DRMH2) THEN
SCASE = 'R1 ; SUBCASE 3'
CALL CALCMDRP (RH, DRMH2, DRNANO3, CALCR1A, CALCR3A)
SCASE = 'R1 ; SUBCASE 3'
ENDIF
ELSE IF (.NOT.EXAC .AND. EXSN .AND. EXSC) THEN
IF (RH.GE.DRMR1) THEN
SCASE = 'R1 ; SUBCASE 4'
CALL CALCMDRP (RH, DRMR1, DRNANO3, CALCR1A, CALCR3A)
SCASE = 'R1 ; SUBCASE 4'
ENDIF
ELSE IF (.NOT.EXAC .AND. .NOT.EXSN .AND. EXSC) THEN
IF (RH.GE.DRMR2) THEN
SCASE = 'R1 ; SUBCASE 5'
CALL CALCMDRP (RH, DRMR2, DRNACL, CALCR1A, CALCR3A) !, CALCR4A)
SCASE = 'R1 ; SUBCASE 5'
ENDIF
ELSE IF (.NOT.EXAC .AND. EXSN .AND. .NOT.EXSC) THEN
IF (RH.GE.DRMR3) THEN
SCASE = 'R1 ; SUBCASE 6'
CALL CALCMDRP (RH, DRMR3, DRNANO3, CALCR1A, CALCR3A)
SCASE = 'R1 ; SUBCASE 6'
ENDIF
ELSE IF ( EXAC .AND. .NOT.EXSN .AND. EXSC) THEN
IF (RH.GE.DRMR4) THEN
SCASE = 'R1 ; SUBCASE 7'
CALL CALCMDRP (RH, DRMR4, DRNACL, CALCR1A, CALCR3A) !, CALCR4A)
SCASE = 'R1 ; SUBCASE 7'
ENDIF
ELSE IF ( EXAC .AND. .NOT.EXSN .AND. .NOT.EXSC) THEN
IF (RH.GE.DRMR5) THEN
SCASE = 'R1 ; SUBCASE 8'
CALL CALCMDRP (RH, DRMR5, DRNH4CL, CALCR1A, CALCR3A) !, CALCR5)
SCASE = 'R1 ; SUBCASE 8'
ENDIF
ELSE IF ( EXAC .AND. EXSN .AND. .NOT.EXSC) THEN
IF (RH.GE.DRMR6) THEN
SCASE = 'R1 ; SUBCASE 9'
CALL CALCMDRP (RH, DRMR6, DRNANO3, CALCR1A, CALCR3A)
SCASE = 'R1 ; SUBCASE 9'
ENDIF
ENDIF
!
ELSE IF (.NOT.EXAC) THEN ! *** NH4CL = 0
IF ( EXAN .AND. EXSN .AND. EXSC) THEN
IF (RH.GE.DRMR7) THEN
SCASE = 'R1 ; SUBCASE 10'
CALL CALCMDRP (RH, DRMR7, DRNH4NO3, CALCR1A, CALCR2A)
SCASE = 'R1 ; SUBCASE 10'
ENDIF
ELSE IF ( EXAN .AND. .NOT.EXSN .AND. EXSC) THEN
IF (RH.GE.DRMR8) THEN
SCASE = 'R1 ; SUBCASE 11'
CALL CALCMDRP (RH, DRMR8, DRNH4NO3, CALCR1A, CALCR2A)
SCASE = 'R1 ; SUBCASE 11'
ENDIF
ELSE IF ( EXAN .AND. .NOT.EXSN .AND. .NOT.EXSC) THEN
IF (RH.GE.DRMR9) THEN
SCASE = 'R1 ; SUBCASE 12'
CALL CALCMDRP (RH, DRMR9, DRNH4NO3, CALCR1A, CALCR2A)
SCASE = 'R1 ; SUBCASE 12'
ENDIF
ELSE IF ( EXAN .AND. EXSN .AND. .NOT.EXSC) THEN
IF (RH.GE.DRMR10) THEN
SCASE = 'R1 ; SUBCASE 13'
CALL CALCMDRP (RH, DRMR10, DRNH4NO3, CALCR1A, CALCR2A)
SCASE = 'R1 ; SUBCASE 13'
ENDIF
ENDIF
!
ELSE IF (.NOT.EXSN) THEN ! *** NANO3 = 0
IF ( EXAN .AND. EXAC .AND. EXSC) THEN
IF (RH.GE.DRMR11) THEN
SCASE = 'R1 ; SUBCASE 14'
CALL CALCMDRP (RH, DRMR11, DRNH4NO3, CALCR1A, CALCR2A)
SCASE = 'R1 ; SUBCASE 14'
ENDIF
ELSE IF ( EXAN .AND. EXAC .AND. .NOT.EXSC) THEN
IF (RH.GE.DRMR12) THEN
SCASE = 'R1 ; SUBCASE 15'
CALL CALCMDRP (RH, DRMR12, DRNH4NO3, CALCR1A, CALCR2A)
SCASE = 'R1 ; SUBCASE 15'
ENDIF
ENDIF
!
ELSE IF (.NOT.EXSC) THEN ! *** NACL = 0
IF ( EXAN .AND. EXAC .AND. EXSN) THEN
IF (RH.GE.DRMR13) THEN
SCASE = 'R1 ; SUBCASE 16'
CALL CALCMDRP (RH, DRMR13, DRNH4NO3, CALCR1A, CALCR2A)
SCASE = 'R1 ; SUBCASE 16'
ENDIF
ENDIF
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCR1 ******************************************
!
END SUBROUTINE CALCR1
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCR1A
! *** CASE R1 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NANO3, NA2SO4, NANO3, NACL
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
!
!=======================================================================
!
SUBROUTINE CALCR1A
implicit none
REAL(KIND=8) FRNA,CNANO3, FRNO3, FRCL, FRNH3
!
! *** CALCULATE SOLIDS **************************************************
!
CNA2SO4 = WAER(2)
FRNA = MAX (WAER(1)-2*CNA2SO4, ZERO)
!
CNH42S4 = ZERO
!
CNANO3 = MIN (FRNA, WAER(4))
FRNO3 = MAX (WAER(4)-CNANO3, ZERO)
FRNA = MAX (FRNA-CNANO3, ZERO)
!
CNACL = MIN (FRNA, WAER(5))
FRCL = MAX (WAER(5)-CNACL, ZERO)
FRNA = MAX (FRNA-CNACL, ZERO)
!
CNH4NO3 = MIN (FRNO3, WAER(3))
FRNO3 = MAX (FRNO3-CNH4NO3, ZERO)
FRNH3 = MAX (WAER(3)-CNH4NO3, ZERO)
!
CNH4CL = MIN (FRCL, FRNH3)
FRCL = MAX (FRCL-CNH4CL, ZERO)
FRNH3 = MAX (FRNH3-CNH4CL, ZERO)
!
! *** OTHER PHASES ******************************************************
!
WATER = ZERO
!
GNH3 = ZERO
GHNO3 = ZERO
GHCL = ZERO
!
RETURN
!
! *** END OF SUBROUTINE CALCR1A *****************************************
!
END SUBROUTINE CALCR1A
! ISOFWD CODE
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ISRP1F
! *** THIS SUBROUTINE IS THE DRIVER ROUTINE FOR THE FOREWARD PROBLEM OF
! AN AMMONIUM-SULFATE AEROSOL SYSTEM.
! THE COMPOSITION REGIME IS DETERMINED BY THE SULFATE RATIO AND BY
! THE AMBIENT RELATIVE HUMIDITY.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE ISRP1F (WI, RHI, TEMPI)
implicit none
REAL(KIND=8) WI(NCOMP), RHI, TEMPI
REAL(KIND=8) DC
!
! *** INITIALIZE ALL VARIABLES IN COMMON BLOCK **************************
!
CALL INIT1 (WI, RHI, TEMPI)
!
! *** CALCULATE SULFATE RATIO *******************************************
!
SULRAT = W(3)/W(2)
!
! *** FIND CALCULATION REGIME FROM (SULRAT,RH) **************************
!
! *** SULFATE POOR
!
IF (2.0.LE.SULRAT) THEN
DC = W(3) - 2.001D0*W(2) ! For numerical stability
W(3) = W(3) + MAX(-DC, ZERO)
!
IF(METSTBL.EQ.1) THEN
SCASE = 'A2'
CALL CALCA2 ! Only liquid (metastable)
ELSE
!
IF (RH.LT.DRNH42S4) THEN
SCASE = 'A1'
CALL CALCA1 ! NH42SO4 ; case A1
!
ELSEIF (DRNH42S4.LE.RH) THEN
SCASE = 'A2'
CALL CALCA2 ! Only liquid ; case A2
ENDIF
ENDIF
!
! *** SULFATE RICH (NO ACID)
!
ELSEIF (1.0.LE.SULRAT .AND. SULRAT.LT.2.0) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'B4'
CALL CALCB4 ! Only liquid (metastable)
ELSE
!
IF (RH.LT.DRNH4HS4) THEN
SCASE = 'B1'
CALL CALCB1 ! NH4HSO4,LC,NH42SO4 ; case B1
!
ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRLC) THEN
SCASE = 'B2'
CALL CALCB2 ! LC,NH42S4 ; case B2
!
ELSEIF (DRLC.LE.RH .AND. RH.LT.DRNH42S4) THEN
SCASE = 'B3'
CALL CALCB3 ! NH42S4 ; case B3
!
ELSEIF (DRNH42S4.LE.RH) THEN
SCASE = 'B4'
CALL CALCB4 ! Only liquid ; case B4
ENDIF
ENDIF
CALL CALCNH3
!
! *** SULFATE RICH (FREE ACID)
!
ELSEIF (SULRAT.LT.1.0) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'C2'
CALL CALCC2 ! Only liquid (metastable)
ELSE
!
IF (RH.LT.DRNH4HS4) THEN
SCASE = 'C1'
CALL CALCC1 ! NH4HSO4 ; case C1
!
ELSEIF (DRNH4HS4.LE.RH) THEN
SCASE = 'C2'
CALL CALCC2 ! Only liquid ; case C2
!
ENDIF
ENDIF
CALL CALCNH3
ENDIF
!
! *** RETURN POINT
!
RETURN
!
! *** END OF SUBROUTINE ISRP1F *****************************************
!
END SUBROUTINE ISRP1F
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ISRP2F
! *** THIS SUBROUTINE IS THE DRIVER ROUTINE FOR THE FOREWARD PROBLEM OF
! AN AMMONIUM-SULFATE-NITRATE AEROSOL SYSTEM.
! THE COMPOSITION REGIME IS DETERMINED BY THE SULFATE RATIO AND BY
! THE AMBIENT RELATIVE HUMIDITY.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE ISRP2F (WI, RHI, TEMPI)
implicit none
REAL(KIND=8) WI(NCOMP), RHI, TEMPI
!
! *** INITIALIZE ALL VARIABLES IN COMMON BLOCK **************************
!
CALL INIT2 (WI, RHI, TEMPI)
!
! *** CALCULATE SULFATE RATIO *******************************************
!
SULRAT = W(3)/W(2)
!
! *** FIND CALCULATION REGIME FROM (SULRAT,RH) **************************
!
! *** SULFATE POOR
!
IF (2.0.LE.SULRAT) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'D3'
CALL CALCD3 ! Only liquid (metastable)
ELSE
!
IF (RH.LT.DRNH4NO3) THEN
SCASE = 'D1'
CALL CALCD1 ! NH42SO4,NH4NO3 ; case D1
!
ELSEIF (DRNH4NO3.LE.RH .AND. RH.LT.DRNH42S4) THEN
SCASE = 'D2'
CALL CALCD2 ! NH42S4 ; case D2
!
ELSEIF (DRNH42S4.LE.RH) THEN
SCASE = 'D3'
CALL CALCD3 ! Only liquid ; case D3
ENDIF
ENDIF
!
! *** SULFATE RICH (NO ACID)
! FOR SOLVING THIS CASE, NITRIC ACID IS ASSUMED A MINOR SPECIES,
! THAT DOES NOT SIGNIFICANTLY PERTURB THE HSO4-SO4 EQUILIBRIUM.
! SUBROUTINES CALCB? ARE CALLED, AND THEN THE NITRIC ACID IS DISSOLVED
! FROM THE HNO3(G) -> (H+) + (NO3-) EQUILIBRIUM.
!
ELSEIF (1.0.LE.SULRAT .AND. SULRAT.LT.2.0) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'B4'
CALL CALCB4 ! Only liquid (metastable)
SCASE = 'E4'
ELSE
!
IF (RH.LT.DRNH4HS4) THEN
SCASE = 'B1'
CALL CALCB1 ! NH4HSO4,LC,NH42SO4 ; case E1
SCASE = 'E1'
!
ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRLC) THEN
SCASE = 'B2'
CALL CALCB2 ! LC,NH42S4 ; case E2
SCASE = 'E2'
!
ELSEIF (DRLC.LE.RH .AND. RH.LT.DRNH42S4) THEN
SCASE = 'B3'
CALL CALCB3 ! NH42S4 ; case E3
SCASE = 'E3'
!
ELSEIF (DRNH42S4.LE.RH) THEN
SCASE = 'B4'
CALL CALCB4 ! Only liquid ; case E4
SCASE = 'E4'
ENDIF
ENDIF
!
CALL CALCNA ! HNO3(g) DISSOLUTION
!
! *** SULFATE RICH (FREE ACID)
! FOR SOLVING THIS CASE, NITRIC ACID IS ASSUMED A MINOR SPECIES,
! THAT DOES NOT SIGNIFICANTLY PERTURB THE HSO4-SO4 EQUILIBRIUM
! SUBROUTINE CALCC? IS CALLED, AND THEN THE NITRIC ACID IS DISSOLVED
! FROM THE HNO3(G) -> (H+) + (NO3-) EQUILIBRIUM.
!
ELSEIF (SULRAT.LT.1.0) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'C2'
CALL CALCC2 ! Only liquid (metastable)
SCASE = 'F2'
ELSE
!
IF (RH.LT.DRNH4HS4) THEN
SCASE = 'C1'
CALL CALCC1 ! NH4HSO4 ; case F1
SCASE = 'F1'
!
ELSEIF (DRNH4HS4.LE.RH) THEN
SCASE = 'C2'
CALL CALCC2 ! Only liquid ; case F2
SCASE = 'F2'
ENDIF
ENDIF
!
CALL CALCNA ! HNO3(g) DISSOLUTION
ENDIF
!
! *** RETURN POINT
!
RETURN
!
! *** END OF SUBROUTINE ISRP2F *****************************************
!
END SUBROUTINE ISRP2F
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE ISRP3F
! *** THIS SUBROUTINE IS THE DRIVER ROUTINE FOR THE FORWARD PROBLEM OF
! AN AMMONIUM-SULFATE-NITRATE-CHLORIDE-SODIUM AEROSOL SYSTEM.
! THE COMPOSITION REGIME IS DETERMINED BY THE SULFATE & SODIUM
! RATIOS AND BY THE AMBIENT RELATIVE HUMIDITY.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE ISRP3F (WI, RHI, TEMPI)
implicit none
REAL(KIND=8) WI(NCOMP), RHI, TEMPI
REAL(KIND=8) REST
!
! *** ADJUST FOR TOO LITTLE AMMONIUM AND CHLORIDE ***********************
!
WI(3) = MAX (WI(3), 1.D-10) ! NH4+ : 1e-4 umoles/m3
WI(5) = MAX (WI(5), 1.D-10) ! Cl- : 1e-4 umoles/m3
!
! *** ADJUST FOR TOO LITTLE SODIUM, SULFATE AND NITRATE COMBINED ********
!
IF (WI(1)+WI(2)+WI(4) .LE. 1d-10) THEN
WI(1) = 1.D-10 ! Na+ : 1e-4 umoles/m3
WI(2) = 1.D-10 ! SO4- : 1e-4 umoles/m3
ENDIF
!
! *** INITIALIZE ALL VARIABLES IN COMMON BLOCK **************************
!
CALL ISOINIT3 (WI, RHI, TEMPI)
!
! *** CHECK IF TOO MUCH SODIUM ; ADJUST AND ISSUE ERROR MESSAGE *********
!
REST = 2.D0*W(2) + W(4) + W(5)
IF (W(1).GT.REST) THEN ! NA > 2*SO4+CL+NO3 ?
W(1) = (ONE-1D-6)*REST ! Adjust Na amount
CALL PUSHERR (0050, 'ISRP3F') ! Warning error: Na adjusted
ENDIF
!
! *** CALCULATE SULFATE & SODIUM RATIOS *********************************
!
SULRAT = (W(1)+W(3))/W(2)
SODRAT = W(1)/W(2)
!
! *** FIND CALCULATION REGIME FROM (SULRAT,RH) **************************
!
! *** SULFATE POOR ; SODIUM POOR
!
IF (2.0.LE.SULRAT .AND. SODRAT.LT.2.0) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'G5'
CALL CALCG5 ! Only liquid (metastable)
ELSE
!
IF (RH.LT.DRNH4NO3) THEN
SCASE = 'G1'
CALL CALCG1 ! NH42SO4,NH4NO3,NH4CL,NA2SO4
!
ELSEIF (DRNH4NO3.LE.RH .AND. RH.LT.DRNH4CL) THEN
SCASE = 'G2'
CALL CALCG2 ! NH42SO4,NH4CL,NA2SO4
!
ELSEIF (DRNH4CL.LE.RH .AND. RH.LT.DRNH42S4) THEN
SCASE = 'G3'
CALL CALCG3 ! NH42SO4,NA2SO4
!
ELSEIF (DRNH42S4.LE.RH .AND. RH.LT.DRNA2SO4) THEN
SCASE = 'G4'
CALL CALCG4 ! NA2SO4
!
ELSEIF (DRNA2SO4.LE.RH) THEN
SCASE = 'G5'
CALL CALCG5 ! Only liquid
ENDIF
ENDIF
!
! *** SULFATE POOR ; SODIUM RICH
!
ELSE IF (SULRAT.GE.2.0 .AND. SODRAT.GE.2.0) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'H6'
CALL CALCH6 ! Only liquid (metastable)
ELSE
!
IF (RH.LT.DRNH4NO3) THEN
SCASE = 'H1'
CALL CALCH1 ! NH4NO3,NH4CL,NA2SO4,NACL,NANO3
!
ELSEIF (DRNH4NO3.LE.RH .AND. RH.LT.DRNANO3) THEN
SCASE = 'H2'
CALL CALCH2 ! NH4CL,NA2SO4,NACL,NANO3
!
ELSEIF (DRNANO3.LE.RH .AND. RH.LT.DRNACL) THEN
SCASE = 'H3'
CALL CALCH3 ! NH4CL,NA2SO4,NACL
!
ELSEIF (DRNACL.LE.RH .AND. RH.LT.DRNH4Cl) THEN
SCASE = 'H4'
CALL CALCH4 ! NH4CL,NA2SO4
!
ELSEIF (DRNH4Cl.LE.RH .AND. RH.LT.DRNA2SO4) THEN
SCASE = 'H5'
CALL CALCH5 ! NA2SO4
!
ELSEIF (DRNA2SO4.LE.RH) THEN
SCASE = 'H6'
CALL CALCH6 ! NO SOLID
ENDIF
ENDIF
!
! *** SULFATE RICH (NO ACID)
!
ELSEIF (1.0.LE.SULRAT .AND. SULRAT.LT.2.0) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'I6'
CALL CALCI6 ! Only liquid (metastable)
ELSE
!
IF (RH.LT.DRNH4HS4) THEN
SCASE = 'I1'
CALL CALCI1 ! NA2SO4,(NH4)2SO4,NAHSO4,NH4HSO4,LC
!
ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRNAHSO4) THEN
SCASE = 'I2'
CALL CALCI2 ! NA2SO4,(NH4)2SO4,NAHSO4,LC
!
ELSEIF (DRNAHSO4.LE.RH .AND. RH.LT.DRLC) THEN
SCASE = 'I3'
CALL CALCI3 ! NA2SO4,(NH4)2SO4,LC
!
ELSEIF (DRLC.LE.RH .AND. RH.LT.DRNH42S4) THEN
SCASE = 'I4'
CALL CALCI4 ! NA2SO4,(NH4)2SO4
!
ELSEIF (DRNH42S4.LE.RH .AND. RH.LT.DRNA2SO4) THEN
SCASE = 'I5'
CALL CALCI5 ! NA2SO4
!
ELSEIF (DRNA2SO4.LE.RH) THEN
SCASE = 'I6'
CALL CALCI6 ! NO SOLIDS
ENDIF
ENDIF
!
CALL CALCNHA ! MINOR SPECIES: HNO3, HCl
CALL CALCNH3 ! NH3
!
! *** SULFATE RICH (FREE ACID)
!
ELSEIF (SULRAT.LT.1.0) THEN
!
IF(METSTBL.EQ.1) THEN
SCASE = 'J3'
CALL CALCJ3 ! Only liquid (metastable)
ELSE
!
IF (RH.LT.DRNH4HS4) THEN
SCASE = 'J1'
CALL CALCJ1 ! NH4HSO4,NAHSO4
!
ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRNAHSO4) THEN
SCASE = 'J2'
CALL CALCJ2 ! NAHSO4
!
ELSEIF (DRNAHSO4.LE.RH) THEN
SCASE = 'J3'
CALL CALCJ3
ENDIF
ENDIF
!
CALL CALCNHA ! MINOR SPECIES: HNO3, HCl
CALL CALCNH3 ! NH3
ENDIF
!
! *** RETURN POINT
!
RETURN
!
! *** END OF SUBROUTINE ISRP3F *****************************************
!
END SUBROUTINE ISRP3F
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCA2
! *** CASE A2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. LIQUID AEROSOL PHASE ONLY POSSIBLE
!
! FOR CALCULATIONS, A BISECTION IS PERFORMED TOWARDS X, THE
! AMOUNT OF HYDROGEN IONS (H+) FOUND IN THE LIQUID PHASE.
! FOR EACH ESTIMATION OF H+, FUNCTION FUNCB2A CALCULATES THE
! CONCENTRATION OF IONS FROM THE NH3(GAS) - NH4+(LIQ) EQUILIBRIUM.
! ELECTRONEUTRALITY IS USED AS THE OBJECTIVE FUNCTION.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCA2
implicit none
REAL(KIND=8) REST,OMELO, OMEHI, X1, X2, X3, Y1, Y2, Y3, DX
INTEGER I
! *** SETUP PARAMETERS ************************************************
!
CALAOU =.TRUE. ! Outer loop activity calculation flag
OMELO = TINY ! Low limit: SOLUTION IS VERY BASIC
OMEHI = 2.0D0*W(2) ! High limit: FROM NH4+ -> NH3(g) + H+(aq)
!
! *** CALCULATE WATER CONTENT *****************************************
!
MOLAL(5) = W(2)
MOLAL(6) = ZERO
CALL CALCMR
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = OMEHI
Y1 = FUNCA2 (X1)
IF (ABS(Y1).LE.EPS) RETURN
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (OMEHI-OMELO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = MAX(X1-DX, OMELO)
Y2 = FUNCA2 (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
IF (ABS(Y2).LE.EPS) THEN
RETURN
ELSE
CALL PUSHERR (0001, 'CALCA2') ! WARNING ERROR: NO SOLUTION
RETURN
ENDIF
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCA2 (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCA2') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCA2 (X3)
RETURN
!
! *** END OF SUBROUTINE CALCA2 ****************************************
!
END SUBROUTINE CALCA2
!=======================================================================
!
! *** ISORROPIA CODE
! *** FUNCTION FUNCA2
! *** CASE A2
! FUNCTION THAT SOLVES THE SYSTEM OF EQUATIONS FOR CASE A2 ;
! AND RETURNS THE VALUE OF THE ZEROED FUNCTION IN FUNCA2.
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCA2 (OMEGI)
implicit none
REAL(KIND=8) OMEGI
REAL(KIND=8) LAMDA, PSI, A1, A2, A3, ZETA, DENOM
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
FRST = .TRUE.
CALAIN = .TRUE.
PSI = W(2) ! INITIAL AMOUNT OF (NH4)2SO4 IN SOLUTION
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
A1 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
A2 = XK2*R*TEMP/XKW*(GAMA(8)/GAMA(9))**2.
A3 = XKW*RH*WATER*WATER
!
LAMDA = PSI/(A1/OMEGI+ONE)
ZETA = A3/OMEGI
!
! *** SPECIATION & WATER CONTENT ***************************************
!
MOLAL (1) = OMEGI ! HI
MOLAL (3) = W(3)/(ONE/A2/OMEGI + ONE) ! NH4I
MOLAL (5) = MAX(PSI-LAMDA,TINY) ! SO4I
MOLAL (6) = LAMDA ! HSO4I
GNH3 = MAX (W(3)-MOLAL(3), TINY) ! NH3GI
COH = ZETA ! OHI
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE OBJECTIVE FUNCTION ************************************
!
20 DENOM = (2.0*MOLAL(5)+MOLAL(6))
FUNCA2= (MOLAL(3)/DENOM - ONE) + MOLAL(1)/DENOM
RETURN
!
! *** END OF FUNCTION FUNCA2 ********************************************
!
END FUNCTION FUNCA2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCA1
! *** CASE A1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : (NH4)2SO4
!
! A SIMPLE MATERIAL BALANCE IS PERFORMED, AND THE SOLID (NH4)2SO4
! IS CALCULATED FROM THE SULFATES. THE EXCESS AMMONIA REMAINS IN
! THE GAS PHASE.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCA1
implicit none
!
CNH42S4 = W(2)
GNH3 = MAX (W(3)-2.0*CNH42S4, ZERO)
RETURN
!
! *** END OF SUBROUTINE CALCA1 ******************************************
!
END SUBROUTINE CALCA1
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCB4
! *** CASE B4
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. LIQUID AEROSOL PHASE ONLY POSSIBLE
!
! FOR CALCULATIONS, A BISECTION IS PERFORMED WITH RESPECT TO H+.
! THE OBJECTIVE FUNCTION IS THE DIFFERENCE BETWEEN THE ESTIMATED H+
! AND THAT CALCULATED FROM ELECTRONEUTRALITY.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCB4
implicit none
REAL(KIND=8) ALF, BET, GAM, AK1, BB, CC, DD
INTEGER I
!
! *** SOLVE EQUATIONS **************************************************
!
FRST = .TRUE.
CALAIN = .TRUE.
CALAOU = .TRUE.
!
! *** CALCULATE WATER CONTENT ******************************************
!
CALL CALCB1A ! GET DRY SALT CONTENT, AND USE FOR WATER.
MOLALR(13) = CLC
MOLALR(9) = CNH4HS4
MOLALR(4) = CNH42S4
CLC = ZERO
CNH4HS4 = ZERO
CNH42S4 = ZERO
WATER = MOLALR(13)/M0(13)+MOLALR(9)/M0(9)+MOLALR(4)/M0(4)
!
MOLAL(3) = W(3) ! NH4I
!
DO 20 I=1,NSWEEP
AK1 = XK1*((GAMA(8)/GAMA(7))**2.)*(WATER/GAMA(7))
BET = W(2)
GAM = MOLAL(3)
!
BB = BET + AK1 - GAM
CC =-AK1*BET
DD = BB*BB - 4.D0*CC
!
! *** SPECIATION & WATER CONTENT ***************************************
!
MOLAL (5) = MAX(TINY,MIN(0.5*(-BB + SQRT(DD)), W(2))) ! SO4I
MOLAL (6) = MAX(TINY,MIN(W(2)-MOLAL(5),W(2))) ! HSO4I
MOLAL (1) = MAX(TINY,MIN(AK1*MOLAL(6)/MOLAL(5),W(2))) ! HI
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (.NOT.CALAIN) GOTO 30
CALL CALCACT
20 CONTINUE
!
30 RETURN
!
! *** END OF SUBROUTINE CALCB4 ******************************************
!
END SUBROUTINE CALCB4
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCB3
! *** CASE B3
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. BOTH LIQUID & SOLID PHASE IS POSSIBLE
! 3. SOLIDS POSSIBLE: (NH4)2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCB3
implicit none
REAL(KIND=8) X,Y,TLC,TNH42S4, TNH4HS4
!
! *** CALCULATE EQUIVALENT AMOUNT OF HSO4 AND SO4 ***********************
!
X = MAX(2*W(2)-W(3), ZERO) ! Equivalent NH4HSO4
Y = MAX(W(3) -W(2), ZERO) ! Equivalent NH42SO4
!
! *** CALCULATE SPECIES ACCORDING TO RELATIVE ABUNDANCE OF HSO4 *********
!
IF (X.LT.Y) THEN ! LC is the MIN (x,y)
SCASE = 'B3 ; SUBCASE 1'
TLC = X
TNH42S4 = Y-X
CALL CALCB3A (TLC,TNH42S4) ! LC + (NH4)2SO4
ELSE
SCASE = 'B3 ; SUBCASE 2'
TLC = Y
TNH4HS4 = X-Y
CALL CALCB3B (TLC,TNH4HS4) ! LC + NH4HSO4
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCB3 ******************************************
!
END SUBROUTINE CALCB3
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCB3A
! *** CASE B3 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH (1.0 < SULRAT < 2.0)
! 2. BOTH LIQUID & SOLID PHASE IS POSSIBLE
! 3. SOLIDS POSSIBLE: (NH4)2SO4
!
! FOR CALCULATIONS, A BISECTION IS PERFORMED TOWARDS ZETA, THE
! AMOUNT OF SOLID (NH4)2SO4 DISSOLVED IN THE LIQUID PHASE.
! FOR EACH ESTIMATION OF ZETA, FUNCTION FUNCB3A CALCULATES THE
! AMOUNT OF H+ PRODUCED (BASED ON THE SO4 RELEASED INTO THE
! SOLUTION). THE SOLUBILITY PRODUCT OF (NH4)2SO4 IS USED AS THE
! OBJECTIVE FUNCTION.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCB3A (TLC, TNH42S4)
implicit none
REAL(KIND=8) TLC, TNH42S4
REAL(KIND=8) ZLO, ZHI, Z1, Z2, Z3, ZK, YLO, YHI, Y1, Y2, Y3, DZ
INTEGER I
!
CALAOU = .TRUE. ! Outer loop activity calculation flag
ZLO = ZERO ! MIN DISSOLVED (NH4)2SO4
ZHI = TNH42S4 ! MAX DISSOLVED (NH4)2SO4
!
! *** INITIAL VALUES FOR BISECTION (DISSOLVED (NH4)2SO4 ****************
!
Z1 = ZLO
Y1 = FUNCB3A (Z1, TLC, TNH42S4)
IF (ABS(Y1).LE.EPS) RETURN
YLO= Y1
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO ***********************
!
DZ = (ZHI-ZLO)/FLOAT(NDIV)
DO 10 I=1,NDIV
Z2 = Z1+DZ
Y2 = FUNCB3A (Z2, TLC, TNH42S4)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
Z1 = Z2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION FOUND
!
YHI= Y1 ! Save Y-value at HI position
IF (ABS(Y2) .LT. EPS) THEN ! X2 IS A SOLUTION
RETURN
!
! *** { YLO, YHI } < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH LC
!
ELSE IF (YLO.LT.ZERO .AND. YHI.LT.ZERO) THEN
Z1 = ZHI
Z2 = ZHI
GOTO 40
!
! *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH LC
!
ELSE IF (YLO.GT.ZERO .AND. YHI.GT.ZERO) THEN
Z1 = ZLO
Z2 = ZLO
GOTO 40
ELSE
CALL PUSHERR (0001, 'CALCB3A') ! WARNING ERROR: NO SOLUTION
RETURN
ENDIF
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
Z3 = 0.5*(Z1+Z2)
Y3 = FUNCB3A (Z3, TLC, TNH42S4)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
Z2 = Z3
ELSE
Y1 = Y3
Z1 = Z3
ENDIF
IF (ABS(Z2-Z1) .LE. EPS*Z1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCB3A') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN ************************************************
!
40 ZK = 0.5*(Z1+Z2)
Y3 = FUNCB3A (ZK, TLC, TNH42S4)
!
RETURN
!
! *** END OF SUBROUTINE CALCB3A ******************************************
!
END SUBROUTINE CALCB3A
!=======================================================================
!
! *** ISORROPIA CODE
! *** FUNCTION FUNCB3A
! *** CASE B3 ; SUBCASE 1
! FUNCTION THAT SOLVES THE SYSTEM OF EQUATIONS FOR CASE B3
! AND RETURNS THE VALUE OF THE ZEROED FUNCTION IN FUNCA3.
!
!=======================================================================
!
DOUBLE PRECISION FUNCTION FUNCB3A (ZK, Y, X)
implicit none
REAL(KIND=8) ZK, Y, X
REAL(KIND=8) KK, GRAT1, DD
INTEGER I
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
FRST = .TRUE.
CALAIN = .TRUE.
DO 20 I=1,NSWEEP
GRAT1 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
DD = SQRT( (ZK+GRAT1+Y)**2. + 4.0*Y*GRAT1)
KK = 0.5*(-(ZK+GRAT1+Y) + DD )
!
! *** SPECIATION & WATER CONTENT ***************************************
!
MOLAL (1) = KK ! HI
MOLAL (5) = KK+ZK+Y ! SO4I
MOLAL (6) = MAX (Y-KK, TINY) ! HSO4I
MOLAL (3) = 3.0*Y+2*ZK ! NH4I
CNH42S4 = X-ZK ! Solid (NH4)2SO4
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 30
ENDIF
20 CONTINUE
!
! *** CALCULATE OBJECTIVE FUNCTION ************************************
!
!CC30 FUNCB3A= ( SO4I*NH4I**2.0 )/( XK7*(WATER/GAMA(4))**3.0 )
30 FUNCB3A= MOLAL(5)*MOLAL(3)**2.0
FUNCB3A= FUNCB3A/(XK7*(WATER/GAMA(4))**3.0) - ONE
RETURN
!
! *** END OF FUNCTION FUNCB3A ********************************************
!
END FUNCTION FUNCB3A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCB3B
! *** CASE B3 ; SUBCASE 2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH (1.0 < SULRAT < 2.0)
! 2. LIQUID PHASE ONLY IS POSSIBLE
!
! SPECIATION CALCULATIONS IS BASED ON THE HSO4 <--> SO4 EQUILIBRIUM.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCB3B (Y, X)
implicit none
REAL(KIND=8) Y,X
REAL(KIND=8) KK, GRAT1, DD
INTEGER I
!
CALAOU = .FALSE. ! Outer loop activity calculation flag
FRST = .FALSE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 20 I=1,NSWEEP
GRAT1 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
DD = SQRT( (GRAT1+Y)**2. + 4.0*(X+Y)*GRAT1)
KK = 0.5*(-(GRAT1+Y) + DD )
!
! *** SPECIATION & WATER CONTENT ***************************************
!
MOLAL (1) = KK ! HI
MOLAL (5) = Y+KK ! SO4I
MOLAL (6) = MAX (X+Y-KK, TINY) ! HSO4I
MOLAL (3) = 3.0*Y+X ! NH4I
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (.NOT.CALAIN) GOTO 30
CALL CALCACT
20 CONTINUE
!
30 RETURN
!
! *** END OF SUBROUTINE CALCB3B ******************************************
!
END SUBROUTINE CALCB3B
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCB2
! *** CASE B2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : LC, (NH4)2SO4
!
! THERE ARE TWO POSSIBLE REGIMES HERE, DEPENDING ON THE SULFATE RATIO:
! 1. WHEN BOTH LC AND (NH4)2SO4 ARE POSSIBLE (SUBROUTINE CALCB2A)
! 2. WHEN ONLY LC IS POSSIBLE (SUBROUTINE CALCB2B).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCB2
implicit none
REAL(KIND=8) X, Y
!
! *** CALCULATE EQUIVALENT AMOUNT OF HSO4 AND SO4 ***********************
!
X = MAX(2*W(2)-W(3), TINY) ! Equivalent NH4HSO4
Y = MAX(W(3) -W(2), TINY) ! Equivalent NH42SO4
!
! *** CALCULATE SPECIES ACCORDING TO RELATIVE ABUNDANCE OF HSO4 *********
!
IF (X.LE.Y) THEN ! LC is the MIN (x,y)
SCASE = 'B2 ; SUBCASE 1'
CALL CALCB2A (X,Y-X) ! LC + (NH4)2SO4 POSSIBLE
ELSE
SCASE = 'B2 ; SUBCASE 2'
CALL CALCB2B (Y,X-Y) ! LC ONLY POSSIBLE
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCB2 ******************************************
!
END SUBROUTINE CALCB2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCB2
! *** CASE B2 ; SUBCASE A.
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH (1.0 < SULRAT < 2.0)
! 2. SOLID PHASE ONLY POSSIBLE
! 3. SOLIDS POSSIBLE: LC, (NH4)2SO4
!
! THERE ARE TWO POSSIBLE REGIMES HERE, DEPENDING ON RELATIVE HUMIDITY:
! 1. WHEN RH >= MDRH ; LIQUID PHASE POSSIBLE (MDRH REGION)
! 2. WHEN RH < MDRH ; ONLY SOLID PHASE POSSIBLE
!
! FOR SOLID CALCULATIONS, A MATERIAL BALANCE BASED ON THE STOICHIMETRIC
! PROPORTION OF AMMONIUM AND SULFATE IS DONE TO CALCULATE THE AMOUNT
! OF LC AND (NH4)2SO4 IN THE SOLID PHASE.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCB2A (TLC, TNH42S4)
implicit none
REAL(KIND=8) TLC, TNH42S4
!
! *** REGIME DEPENDS UPON THE AMBIENT RELATIVE HUMIDITY *****************
!
IF (RH.LT.DRMLCAS) THEN
SCASE = 'B2 ; SUBCASE A1' ! SOLIDS POSSIBLE ONLY
CLC = TLC
CNH42S4 = TNH42S4
SCASE = 'B2 ; SUBCASE A1'
ELSE
SCASE = 'B2 ; SUBCASE A2'
CALL CALCB2A2 (TLC, TNH42S4) ! LIQUID & SOLID PHASE POSSIBLE
SCASE = 'B2 ; SUBCASE A2'
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCB2A *****************************************
!
END SUBROUTINE CALCB2A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCB2A2
! *** CASE B2 ; SUBCASE A2.
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH (1.0 < SULRAT < 2.0)
! 2. SOLID PHASE ONLY POSSIBLE
! 3. SOLIDS POSSIBLE: LC, (NH4)2SO4
!
! THIS IS THE CASE WHERE THE RELATIVE HUMIDITY IS IN THE MUTUAL
! DRH REGION. THE SOLUTION IS ASSUMED TO BE THE SUM OF TWO WEIGHTED
! SOLUTIONS ; THE SOLID PHASE ONLY (SUBROUTINE CALCB2A1) AND THE
! THE SOLID WITH LIQUID PHASE (SUBROUTINE CALCB3).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCB2A2 (TLC, TNH42S4)
implicit none
REAL(KIND=8) TLC, TNH42S4
REAL(KIND=8) WF, ONEMWF, CLCO, CNH42SO
!
! *** FIND WEIGHT FACTOR **********************************************
!
IF (WFTYP.EQ.0) THEN
WF = ZERO
ELSEIF (WFTYP.EQ.1) THEN
WF = 0.5D0
ELSE
WF = (DRLC-RH)/(DRLC-DRMLCAS)
ENDIF
ONEMWF = ONE - WF
!
! *** FIND FIRST SECTION ; DRY ONE ************************************
!
CLCO = TLC ! FIRST (DRY) SOLUTION
CNH42SO = TNH42S4
!
! *** FIND SECOND SECTION ; DRY & LIQUID ******************************
!
CLC = ZERO
CNH42S4 = ZERO
CALL CALCB3 ! SECOND (LIQUID) SOLUTION
!
! *** FIND SOLUTION AT MDRH BY WEIGHTING DRY & LIQUID SOLUTIONS.
!
MOLAL(1)= ONEMWF*MOLAL(1) ! H+
MOLAL(3)= ONEMWF*(2.D0*(CNH42SO-CNH42S4) + 3.D0*(CLCO-CLC)) ! NH4+
MOLAL(5)= ONEMWF*(CNH42SO-CNH42S4 + CLCO-CLC) ! SO4--
MOLAL(6)= ONEMWF*(CLCO-CLC) ! HSO4-
!
WATER = ONEMWF*WATER
!
CLC = WF*CLCO + ONEMWF*CLC
CNH42S4 = WF*CNH42SO + ONEMWF*CNH42S4
!
RETURN
!
! *** END OF SUBROUTINE CALCB2A2 ****************************************
!
END SUBROUTINE CALCB2A2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCB2
! *** CASE B2 ; SUBCASE B
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH (1.0 < SULRAT < 2.0)
! 2. BOTH LIQUID & SOLID PHASE IS POSSIBLE
! 3. SOLIDS POSSIBLE: LC
!
! FOR CALCULATIONS, A BISECTION IS PERFORMED TOWARDS ZETA, THE
! AMOUNT OF SOLID LC DISSOLVED IN THE LIQUID PHASE.
! FOR EACH ESTIMATION OF ZETA, FUNCTION FUNCB2A CALCULATES THE
! AMOUNT OF H+ PRODUCED (BASED ON THE HSO4, SO4 RELEASED INTO THE
! SOLUTION). THE SOLUBILITY PRODUCT OF LC IS USED AS THE OBJECTIVE
! FUNCTION.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCB2B (TLC,TNH4HS4)
implicit none
REAL(KIND=8) TLC, TNH4HS4
REAL(KIND=8) ZLO, ZHI, YLO, YHI, DX, X1, X2, X3, Y1, Y2, Y3
INTEGER I
!
CALAOU = .TRUE. ! Outer loop activity calculation flag
ZLO = ZERO
ZHI = TLC ! High limit: all of it in liquid phase
!
! *** INITIAL VALUES FOR BISECTION **************************************
!
X1 = ZHI
Y1 = FUNCB2B (X1,TNH4HS4,TLC)
IF (ABS(Y1).LE.EPS) RETURN
YHI= Y1 ! Save Y-value at Hi position
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO ************************
!
DX = (ZHI-ZLO)/NDIV
DO 10 I=1,NDIV
X2 = X1-DX
Y2 = FUNCB2B (X2,TNH4HS4,TLC)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION FOUND
!
YLO= Y1 ! Save Y-value at LO position
IF (ABS(Y2) .LT. EPS) THEN ! X2 IS A SOLUTION
RETURN
!
! *** { YLO, YHI } < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH LC
!
ELSE IF (YLO.LT.ZERO .AND. YHI.LT.ZERO) THEN
X1 = ZHI
X2 = ZHI
GOTO 40
!
! *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH LC
!
ELSE IF (YLO.GT.ZERO .AND. YHI.GT.ZERO) THEN
X1 = ZLO
X2 = ZLO
GOTO 40
ELSE
CALL PUSHERR (0001, 'CALCB2B') ! WARNING ERROR: NO SOLUTION
RETURN
ENDIF
!
! *** PERFORM BISECTION *************************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCB2B (X3,TNH4HS4,TLC)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCB2B') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN ************************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCB2B (X3,TNH4HS4,TLC)
!
RETURN
!
! *** END OF SUBROUTINE CALCB2B *****************************************
!
END SUBROUTINE CALCB2B
!=======================================================================
!
! *** ISORROPIA CODE
! *** FUNCTION FUNCB2B
! *** CASE B2 ;
! FUNCTION THAT SOLVES THE SYSTEM OF EQUATIONS FOR CASE B2 ; SUBCASE 2
! AND RETURNS THE VALUE OF THE ZEROED FUNCTION IN FUNCB2B.
!
!=======================================================================
!
DOUBLE PRECISION FUNCTION FUNCB2B (X,TNH4HS4,TLC)
implicit none
REAL(KIND=8) X,TNH4HS4,TLC
REAL(KIND=8) GRAT2, PARM, DELTA, OMEGA
INTEGER I
!
! *** SOLVE EQUATIONS **************************************************
!
FRST = .TRUE.
CALAIN = .TRUE.
DO 20 I=1,NSWEEP
GRAT2 = XK1*WATER*(GAMA(8)/GAMA(7))**2./GAMA(7)
PARM = X+GRAT2
DELTA = PARM*PARM + 4.0*(X+TNH4HS4)*GRAT2 ! Diakrinousa
OMEGA = 0.5*(-PARM + SQRT(DELTA)) ! Thetiki riza (ie:H+>0)
!
! *** SPECIATION & WATER CONTENT ***************************************
!
MOLAL (1) = OMEGA ! HI
MOLAL (3) = 3.0*X+TNH4HS4 ! NH4I
MOLAL (5) = X+OMEGA ! SO4I
MOLAL (6) = MAX (X+TNH4HS4-OMEGA, TINY) ! HSO4I
CLC = MAX(TLC-X,ZERO) ! Solid LC
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP ******************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 30
ENDIF
20 CONTINUE
!
! *** CALCULATE OBJECTIVE FUNCTION **************************************
!
!CC30 FUNCB2B= ( NH4I**3.*SO4I*HSO4I )/( XK13*(WATER/GAMA(13))**5. )
30 FUNCB2B= (MOLAL(3)**3.)*MOLAL(5)*MOLAL(6)
FUNCB2B= FUNCB2B/(XK13*(WATER/GAMA(13))**5.) - ONE
RETURN
!
! *** END OF FUNCTION FUNCB2B *******************************************
!
END FUNCTION FUNCB2B
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCB1
! *** CASE B1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : LC, (NH4)2SO4, NH4HSO4
!
! THERE ARE TWO POSSIBLE REGIMES HERE, DEPENDING ON RELATIVE HUMIDITY:
! 1. WHEN RH >= MDRH ; LIQUID PHASE POSSIBLE (MDRH REGION)
! 2. WHEN RH < MDRH ; ONLY SOLID PHASE POSSIBLE (SUBROUTINE CALCB1A)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCB1
implicit none
!
! *** REGIME DEPENDS UPON THE AMBIENT RELATIVE HUMIDITY *****************
!
IF (RH.LT.DRMLCAB) THEN
SCASE = 'B1 ; SUBCASE 1'
CALL CALCB1A ! SOLID PHASE ONLY POSSIBLE
SCASE = 'B1 ; SUBCASE 1'
ELSE
SCASE = 'B1 ; SUBCASE 2'
CALL CALCB1B ! LIQUID & SOLID PHASE POSSIBLE
SCASE = 'B1 ; SUBCASE 2'
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCB1 ******************************************
!
END SUBROUTINE CALCB1
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCB1A
! *** CASE B1 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH
! 2. THERE IS NO LIQUID PHASE
! 3. SOLIDS POSSIBLE: LC, { (NH4)2SO4 XOR NH4HSO4 } (ONE OF TWO
! BUT NOT BOTH)
!
! A SIMPLE MATERIAL BALANCE IS PERFORMED, AND THE AMOUNT OF LC
! IS CALCULATED FROM THE (NH4)2SO4 AND NH4HSO4 WHICH IS LEAST
! ABUNDANT (STOICHIMETRICALLY). THE REMAINING EXCESS OF SALT
! IS MIXED WITH THE LC.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCB1A
implicit none
REAL(KIND=8) X, Y
!
! *** SETUP PARAMETERS ************************************************
!
X = 2*W(2)-W(3) ! Equivalent NH4HSO4
Y = W(3)-W(2) ! Equivalent (NH4)2SO4
!
! *** CALCULATE COMPOSITION *******************************************
!
IF (X.LE.Y) THEN ! LC is the MIN (x,y)
CLC = X ! NH4HSO4 >= (NH4)2S04
CNH4HS4 = ZERO
CNH42S4 = Y-X
ELSE
CLC = Y ! NH4HSO4 < (NH4)2S04
CNH4HS4 = X-Y
CNH42S4 = ZERO
ENDIF
RETURN
!
! *** END OF SUBROUTINE CALCB1 ******************************************
!
END SUBROUTINE CALCB1A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCB1B
! *** CASE B1 ; SUBCASE 2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE: LC, { (NH4)2SO4 XOR NH4HSO4 } (ONE OF TWO
! BUT NOT BOTH)
!
! THIS IS THE CASE WHERE THE RELATIVE HUMIDITY IS IN THE MUTUAL
! DRH REGION. THE SOLUTION IS ASSUMED TO BE THE SUM OF TWO WEIGHTED
! SOLUTIONS ; THE SOLID PHASE ONLY (SUBROUTINE CALCB1A) AND THE
! THE SOLID WITH LIQUID PHASE (SUBROUTINE CALCB2).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCB1B
implicit none
REAL(KIND=8) WF, ONEMWF, CLCO, CNH42SO, CNH4HSO
!
! *** FIND WEIGHT FACTOR **********************************************
!
IF (WFTYP.EQ.0) THEN
WF = ZERO
ELSEIF (WFTYP.EQ.1) THEN
WF = 0.5D0
ELSE
WF = (DRNH4HS4-RH)/(DRNH4HS4-DRMLCAB)
ENDIF
ONEMWF = ONE - WF
!
! *** FIND FIRST SECTION ; DRY ONE ************************************
!
CALL CALCB1A
CLCO = CLC ! FIRST (DRY) SOLUTION
CNH42SO = CNH42S4
CNH4HSO = CNH4HS4
!
! *** FIND SECOND SECTION ; DRY & LIQUID ******************************
!
CLC = ZERO
CNH42S4 = ZERO
CNH4HS4 = ZERO
CALL CALCB2 ! SECOND (LIQUID) SOLUTION
!
! *** FIND SOLUTION AT MDRH BY WEIGHTING DRY & LIQUID SOLUTIONS.
!
MOLAL(1)= ONEMWF*MOLAL(1) ! H+
MOLAL(3)= ONEMWF*(2.D0*(CNH42SO-CNH42S4) + (CNH4HSO-CNH4HS4) &
+ 3.D0*(CLCO-CLC)) ! NH4+
MOLAL(5)= ONEMWF*(CNH42SO-CNH42S4 + CLCO-CLC) ! SO4--
MOLAL(6)= ONEMWF*(CNH4HSO-CNH4HS4 + CLCO-CLC) ! HSO4-
!
WATER = ONEMWF*WATER
!
CLC = WF*CLCO + ONEMWF*CLC
CNH42S4 = WF*CNH42SO + ONEMWF*CNH42S4
CNH4HS4 = WF*CNH4HSO + ONEMWF*CNH4HS4
!
RETURN
!
! *** END OF SUBROUTINE CALCB1B *****************************************
!
END SUBROUTINE CALCB1B
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCC2
! *** CASE C2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, FREE ACID (SULRAT < 1.0)
! 2. THERE IS ONLY A LIQUID PHASE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCC2
implicit none
REAL(KIND=8) LAMDA, KAPA, PSI, PARM, BB, CC
INTEGER I
!
CALAOU =.TRUE. ! Outer loop activity calculation flag
FRST =.TRUE.
CALAIN =.TRUE.
!
! *** SOLVE EQUATIONS **************************************************
!
LAMDA = W(3) ! NH4HSO4 INITIALLY IN SOLUTION
PSI = W(2)-W(3) ! H2SO4 IN SOLUTION
DO 20 I=1,NSWEEP
PARM = WATER*XK1/GAMA(7)*(GAMA(8)/GAMA(7))**2.
BB = PSI+PARM
CC =-PARM*(LAMDA+PSI)
KAPA = 0.5*(-BB+SQRT(BB*BB-4.0*CC))
!
! *** SPECIATION & WATER CONTENT ***************************************
!
MOLAL(1) = PSI+KAPA ! HI
MOLAL(3) = LAMDA ! NH4I
MOLAL(5) = KAPA ! SO4I
MOLAL(6) = MAX(LAMDA+PSI-KAPA, TINY) ! HSO4I
CH2SO4 = MAX(MOLAL(5)+MOLAL(6)-MOLAL(3), ZERO) ! Free H2SO4
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (.NOT.CALAIN) GOTO 30
CALL CALCACT
20 CONTINUE
!
30 RETURN
!
! *** END OF SUBROUTINE CALCC2 *****************************************
!
END SUBROUTINE CALCC2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCC1
! *** CASE C1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, FREE ACID (SULRAT < 1.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE: NH4HSO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCC1
implicit none
REAL(KIND=8) KLO, KHI, YLO, YHI, X1, X2, X3, Y1, Y2, Y3, DX
INTEGER I
!
CALAOU = .TRUE. ! Outer loop activity calculation flag
KLO = TINY
KHI = W(3)
!
! *** INITIAL VALUES FOR BISECTION *************************************
!
X1 = KLO
Y1 = FUNCC1 (X1)
IF (ABS(Y1).LE.EPS) GOTO 50
YLO= Y1
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO ***********************
!
DX = (KHI-KLO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
Y2 = FUNCC1 (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2) .LT. ZERO) GOTO 20 ! (Y1*Y2 .LT. ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION FOUND
!
YHI= Y2 ! Save Y-value at HI position
IF (ABS(Y2) .LT. EPS) THEN ! X2 IS A SOLUTION
GOTO 50
!
! *** { YLO, YHI } < 0.0 SOLUTION IS ALWAYS UNDERSATURATED WITH NH4HS04
!
ELSE IF (YLO.LT.ZERO .AND. YHI.LT.ZERO) THEN
GOTO 50
!
! *** { YLO, YHI } > 0.0 SOLUTION IS ALWAYS SUPERSATURATED WITH NH4HS04
!
ELSE IF (YLO.GT.ZERO .AND. YHI.GT.ZERO) THEN
X1 = KLO
X2 = KLO
GOTO 40
ELSE
CALL PUSHERR (0001, 'CALCC1') ! WARNING ERROR: NO SOLUTION
GOTO 50
ENDIF
!
! *** PERFORM BISECTION OF DISSOLVED NH4HSO4 **************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCC1 (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCC1') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN ***********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCC1 (X3)
!
50 RETURN
!
! *** END OF SUBROUTINE CALCC1 *****************************************
!
END SUBROUTINE CALCC1
!=======================================================================
!
! *** ISORROPIA CODE
! *** FUNCTION FUNCC1
! *** CASE C1 ;
! FUNCTION THAT SOLVES THE SYSTEM OF EQUATIONS FOR CASE C1
! AND RETURNS THE VALUE OF THE ZEROED FUNCTION IN FUNCC1.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
DOUBLE PRECISION FUNCTION FUNCC1 (KAPA)
implicit none
REAL(KIND=8) KAPA, LAMDA, PSI, PAR1, PAR2, BB, CC
INTEGER I
!
! *** SOLVE EQUATIONS **************************************************
!
FRST = .TRUE.
CALAIN = .TRUE.
!
PSI = W(2)-W(3)
DO 20 I=1,NSWEEP
PAR1 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.0
PAR2 = XK12*(WATER/GAMA(9))**2.0
BB = PSI + PAR1
CC =-PAR1*(PSI+KAPA)
LAMDA = 0.5*(-BB+SQRT(BB*BB-4*CC))
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY *******************************
!
MOLAL(1) = PSI+LAMDA ! HI
MOLAL(3) = KAPA ! NH4I
MOLAL(5) = LAMDA ! SO4I
MOLAL(6) = MAX (ZERO, PSI+KAPA-LAMDA) ! HSO4I
CNH4HS4 = MAX(W(3)-MOLAL(3), ZERO) ! Solid NH4HSO4
CH2SO4 = MAX(PSI, ZERO) ! Free H2SO4
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 30
ENDIF
20 CONTINUE
!
! *** CALCULATE ZERO FUNCTION *******************************************
!
!CC30 FUNCC1= (NH4I*HSO4I/PAR2) - ONE
30 FUNCC1= (MOLAL(3)*MOLAL(6)/PAR2) - ONE
RETURN
!
! *** END OF FUNCTION FUNCC1 ********************************************
!
END FUNCTION FUNCC1
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCD3
! *** CASE D3
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. THERE IS OLNY A LIQUID PHASE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCD3
implicit none
REAL(KIND=8) X1, X2, X3, Y1, Y2, Y3
REAL(KIND=8) PSI4LO, PSI4HI, YLO, YHI, DX, P4, YY, DELTA
INTEGER I
!
! *** FIND DRY COMPOSITION **********************************************
!
CALL CALCD1A
!
! *** SETUP PARAMETERS ************************************************
!
CHI1 = CNH4NO3 ! Save from CALCD1 run
CHI2 = CNH42S4
CHI3 = GHNO3
CHI4 = GNH3
!
PSI1 = CNH4NO3 ! ASSIGN INITIAL PSI's
PSI2 = CHI2
PSI3 = ZERO
PSI4 = ZERO
!
MOLAL(5) = ZERO
MOLAL(6) = ZERO
MOLAL(3) = PSI1
MOLAL(7) = PSI1
CALL CALCMR ! Initial water
!
CALAOU = .TRUE. ! Outer loop activity calculation flag
PSI4LO = TINY ! Low limit
PSI4HI = CHI4 ! High limit
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
60 X1 = PSI4LO
Y1 = FUNCD3 (X1)
IF (ABS(Y1).LE.EPS) RETURN
YLO= Y1 ! Save Y-value at HI position
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI4HI-PSI4LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
Y2 = FUNCD3 (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION FOUND
!
YHI= Y1 ! Save Y-value at Hi position
IF (ABS(Y2) .LT. EPS) THEN ! X2 IS A SOLUTION
RETURN
!
! *** { YLO, YHI } < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH NH3
! Physically I dont know when this might happen, but I have put this
! branch in for completeness. I assume there is no solution; all NO3 goes to the
! gas phase.
!
ELSE IF (YLO.LT.ZERO .AND. YHI.LT.ZERO) THEN
P4 = TINY ! PSI4LO ! CHI4
YY = FUNCD3(P4)
GOTO 50
!
! *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH NH3
! This happens when Sul.Rat. = 2.0, so some NH4+ from sulfate evaporates
! and goes to the gas phase ; so I redefine the LO and HI limits of PSI4
! and proceed again with root tracking.
!
ELSE IF (YLO.GT.ZERO .AND. YHI.GT.ZERO) THEN
PSI4HI = PSI4LO
PSI4LO = PSI4LO - 0.1*(PSI1+PSI2) ! No solution; some NH3 evaporates
IF (PSI4LO.LT.-(PSI1+PSI2)) THEN
CALL PUSHERR (0001, 'CALCD3') ! WARNING ERROR: NO SOLUTION
RETURN
ELSE
MOLAL(5) = ZERO
MOLAL(6) = ZERO
MOLAL(3) = PSI1
MOLAL(7) = PSI1
CALL CALCMR ! Initial water
GOTO 60 ! Redo root tracking
ENDIF
ENDIF
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCD3 (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*ABS(X1)) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCD3') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCD3 (X3)
!
! *** CALCULATE HSO4 SPECIATION AND RETURN *******************************
!
50 CONTINUE
IF (MOLAL(1).GT.TINY) THEN
CALL CALCHS4 (MOLAL(1), MOLAL(5), ZERO, DELTA)
MOLAL(1) = MOLAL(1) - DELTA ! H+ EFFECT
MOLAL(5) = MOLAL(5) - DELTA ! SO4 EFFECT
MOLAL(6) = DELTA ! HSO4 EFFECT
ENDIF
RETURN
!
! *** END OF SUBROUTINE CALCD3 ******************************************
!
END SUBROUTINE CALCD3
!=======================================================================
!
! *** ISORROPIA CODE
! *** FUNCTION FUNCD3
! *** CASE D3
! FUNCTION THAT SOLVES THE SYSTEM OF EQUATIONS FOR CASE D3 ;
! AND RETURNS THE VALUE OF THE ZEROED FUNCTION IN FUNCD3.
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCD3 (P4)
implicit none
REAL(KIND=8) P4
REAL(KIND=8) BB, DENM, ABB, AHI
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
FRST = .TRUE.
CALAIN = .TRUE.
PSI4 = P4
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
A2 = XK7*(WATER/GAMA(4))**3.0
A3 = XK4*R*TEMP*(WATER/GAMA(10))**2.0
A4 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
A7 = XKW *RH*WATER*WATER
!
PSI3 = A3*A4*CHI3*(CHI4-PSI4) - PSI1*(2.D0*PSI2+PSI1+PSI4)
PSI3 = PSI3/(A3*A4*(CHI4-PSI4) + 2.D0*PSI2+PSI1+PSI4)
PSI3 = MIN(MAX(PSI3, ZERO), CHI3)
!
BB = PSI4 - PSI3
!CCOLD AHI = 0.5*(-BB + SQRT(BB*BB + 4.d0*A7)) ! This is correct also
!CC AHI =2.0*A7/(BB+SQRT(BB*BB + 4.d0*A7)) ! Avoid overflow when HI->0
DENM = BB+SQRT(BB*BB + 4.d0*A7)
IF (DENM.LE.TINY) THEN ! Avoid overflow when HI->0
ABB = ABS(BB)
DENM = (BB+ABB) + 2.0*A7/ABB ! Taylor expansion of SQRT
ENDIF
AHI = 2.0*A7/DENM
!
! *** SPECIATION & WATER CONTENT ***************************************
!
MOLAL (1) = AHI ! HI
MOLAL (3) = PSI1 + PSI4 + 2.D0*PSI2 ! NH4I
MOLAL (5) = PSI2 ! SO4I
MOLAL (6) = ZERO ! HSO4I
MOLAL (7) = PSI3 + PSI1 ! NO3I
CNH42S4 = CHI2 - PSI2 ! Solid (NH4)2SO4
CNH4NO3 = ZERO ! Solid NH4NO3
GHNO3 = CHI3 - PSI3 ! Gas HNO3
GNH3 = CHI4 - PSI4 ! Gas NH3
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE OBJECTIVE FUNCTION ************************************
!
20 CONTINUE
!CC FUNCD3= NH4I/HI/MAX(GNH3,TINY)/A4 - ONE
FUNCD3= MOLAL(3)/MOLAL(1)/MAX(GNH3,TINY)/A4 - ONE
RETURN
!
! *** END OF FUNCTION FUNCD3 ********************************************
!
END FUNCTION FUNCD3
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCD2
! *** CASE D2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCD2
implicit none
REAL(KIND=8) X1, X2, X3, Y1, Y2, Y3
REAL(KIND=8) PSI4LO, PSI4HI, YLO, YHI, DX, P4, YY, DELTA
INTEGER I
!
! *** FIND DRY COMPOSITION **********************************************
!
CALL CALCD1A
!
! *** SETUP PARAMETERS ************************************************
!
CHI1 = CNH4NO3 ! Save from CALCD1 run
CHI2 = CNH42S4
CHI3 = GHNO3
CHI4 = GNH3
!
PSI1 = CNH4NO3 ! ASSIGN INITIAL PSI's
PSI2 = CNH42S4
PSI3 = ZERO
PSI4 = ZERO
!
MOLAL(5) = ZERO
MOLAL(6) = ZERO
MOLAL(3) = PSI1
MOLAL(7) = PSI1
CALL CALCMR ! Initial water
!
CALAOU = .TRUE. ! Outer loop activity calculation flag
PSI4LO = TINY ! Low limit
PSI4HI = CHI4 ! High limit
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
60 X1 = PSI4LO
Y1 = FUNCD2 (X1)
IF (ABS(Y1).LE.EPS) RETURN
YLO= Y1 ! Save Y-value at HI position
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI4HI-PSI4LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
Y2 = FUNCD2 (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) THEN
!
! This is done, in case if Y(PSI4LO)>0, but Y(PSI4LO+DX) < 0 (i.e.undersat)
!
IF (Y1 .LE. Y2) GOTO 20 ! (Y1*Y2.LT.ZERO)
ENDIF
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION FOUND
!
YHI= Y1 ! Save Y-value at Hi position
IF (ABS(Y2) .LT. EPS) THEN ! X2 IS A SOLUTION
RETURN
!
! *** { YLO, YHI } < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH NH3
! Physically I dont know when this might happen, but I have put this
! branch in for completeness. I assume there is no solution; all NO3 goes to the
! gas phase.
!
ELSE IF (YLO.LT.ZERO .AND. YHI.LT.ZERO) THEN
P4 = TINY ! PSI4LO ! CHI4
YY = FUNCD2(P4)
GOTO 50
!
! *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH NH3
! This happens when Sul.Rat. = 2.0, so some NH4+ from sulfate evaporates
! and goes to the gas phase ; so I redefine the LO and HI limits of PSI4
! and proceed again with root tracking.
!
ELSE IF (YLO.GT.ZERO .AND. YHI.GT.ZERO) THEN
PSI4HI = PSI4LO
PSI4LO = PSI4LO - 0.1*(PSI1+PSI2) ! No solution; some NH3 evaporates
IF (PSI4LO.LT.-(PSI1+PSI2)) THEN
CALL PUSHERR (0001, 'CALCD2') ! WARNING ERROR: NO SOLUTION
RETURN
ELSE
MOLAL(5) = ZERO
MOLAL(6) = ZERO
MOLAL(3) = PSI1
MOLAL(7) = PSI1
CALL CALCMR ! Initial water
GOTO 60 ! Redo root tracking
ENDIF
ENDIF
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCD2 (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*ABS(X1)) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCD2') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = MIN(X1,X2) ! 0.5*(X1+X2) ! Get "low" side, it's acidic soln.
Y3 = FUNCD2 (X3)
!
! *** CALCULATE HSO4 SPECIATION AND RETURN *******************************
!
50 CONTINUE
IF (MOLAL(1).GT.TINY) THEN
CALL CALCHS4 (MOLAL(1), MOLAL(5), ZERO, DELTA)
MOLAL(1) = MOLAL(1) - DELTA ! H+ EFFECT
MOLAL(5) = MOLAL(5) - DELTA ! SO4 EFFECT
MOLAL(6) = DELTA ! HSO4 EFFECT
ENDIF
RETURN
!
! *** END OF SUBROUTINE CALCD2 ******************************************
!
END SUBROUTINE CALCD2
!=======================================================================
!
! *** ISORROPIA CODE
! *** FUNCTION FUNCD2
! *** CASE D2
! FUNCTION THAT SOLVES THE SYSTEM OF EQUATIONS FOR CASE D2 ;
! AND RETURNS THE VALUE OF THE ZEROED FUNCTION IN FUNCD2.
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCD2 (P4)
implicit none
REAL(KIND=8) P4
REAL(KIND=8) BB, DENM, ABB, AHI, PSI4, PSI2, PSI3, PSI14
INTEGER I, ISLV
!
! *** SETUP PARAMETERS ************************************************
!
CALL RSTGAM ! Reset activity coefficients to 0.1
FRST = .TRUE.
CALAIN = .TRUE.
PSI4 = P4
PSI2 = CHI2
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
A2 = XK7*(WATER/GAMA(4))**3.0
A3 = XK4*R*TEMP*(WATER/GAMA(10))**2.0
A4 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
A7 = XKW *RH*WATER*WATER
!
IF (CHI2.GT.TINY .AND. WATER.GT.TINY) THEN
PSI14 = PSI1+PSI4
CALL POLY3 (PSI14,0.25*PSI14**2.,-A2/4.D0, PSI2, ISLV) ! PSI2
IF (ISLV.EQ.0) THEN
PSI2 = MIN (PSI2, CHI2)
ELSE
PSI2 = ZERO
ENDIF
ENDIF
!
PSI3 = A3*A4*CHI3*(CHI4-PSI4) - PSI1*(2.D0*PSI2+PSI1+PSI4)
PSI3 = PSI3/(A3*A4*(CHI4-PSI4) + 2.D0*PSI2+PSI1+PSI4)
!cc PSI3 = MIN(MAX(PSI3, ZERO), CHI3)
!
BB = PSI4-PSI3 ! (BB > 0, acidic solution, <0 alkaline)
!
! Do not change computation scheme for H+, all others did not work well.
!
DENM = BB+SQRT(BB*BB + 4.d0*A7)
IF (DENM.LE.TINY) THEN ! Avoid overflow when HI->0
ABB = ABS(BB)
DENM = (BB+ABB) + 2.d0*A7/ABB ! Taylor expansion of SQRT
ENDIF
AHI = 2.d0*A7/DENM
!
! *** SPECIATION & WATER CONTENT ***************************************
!
MOLAL (1) = AHI ! HI
MOLAL (3) = PSI1 + PSI4 + 2.D0*PSI2 ! NH4
MOLAL (5) = PSI2 ! SO4
MOLAL (6) = ZERO ! HSO4
MOLAL (7) = PSI3 + PSI1 ! NO3
CNH42S4 = CHI2 - PSI2 ! Solid (NH4)2SO4
CNH4NO3 = ZERO ! Solid NH4NO3
GHNO3 = CHI3 - PSI3 ! Gas HNO3
GNH3 = CHI4 - PSI4 ! Gas NH3
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE OBJECTIVE FUNCTION ************************************
!
20 CONTINUE
!CC FUNCD2= NH4I/HI/MAX(GNH3,TINY)/A4 - ONE
FUNCD2= MOLAL(3)/MOLAL(1)/MAX(GNH3,TINY)/A4 - ONE
RETURN
!
! *** END OF FUNCTION FUNCD2 ********************************************
!
END FUNCTION FUNCD2
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4NO3
!
! THERE ARE TWO REGIMES DEFINED BY RELATIVE HUMIDITY:
! 1. RH < MDRH ; ONLY SOLID PHASE POSSIBLE (SUBROUTINE CALCD1A)
! 2. RH >= MDRH ; LIQUID PHASE POSSIBLE (MDRH REGION)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCD1
implicit none
! EXTERNAL CALCD1A, CALCD2
!
! *** REGIME DEPENDS UPON THE AMBIENT RELATIVE HUMIDITY *****************
!
IF (RH.LT.DRMASAN) THEN
SCASE = 'D1 ; SUBCASE 1' ! SOLID PHASE ONLY POSSIBLE
CALL CALCD1A
SCASE = 'D1 ; SUBCASE 1'
ELSE
SCASE = 'D1 ; SUBCASE 2' ! LIQUID & SOLID PHASE POSSIBLE
CALL CALCMDRH (RH, DRMASAN, DRNH4NO3, CALCD1A, CALCD2)
SCASE = 'D1 ; SUBCASE 2'
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCD1 ******************************************
!
END SUBROUTINE CALCD1
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCD1A
! *** CASE D1 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4NO3
!
! THE SOLID (NH4)2SO4 IS CALCULATED FROM THE SULFATES, WHILE NH4NO3
! IS CALCULATED FROM NH3-HNO3 EQUILIBRIUM. 'ZE' IS THE AMOUNT OF
! NH4NO3 THAT VOLATIZES WHEN ALL POSSILBE NH4NO3 IS INITIALLY IN
! THE SOLID PHASE.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCD1A
implicit none
REAL(KIND=8) PARM, X, PS, OM, OMPS, DIAK, ZE
!
! *** SETUP PARAMETERS ************************************************
!
PARM = XK10/(R*TEMP)/(R*TEMP)
!
! *** CALCULATE NH4NO3 THAT VOLATIZES *********************************
!
CNH42S4 = W(2)
X = MAX(ZERO, MIN(W(3)-2.0*CNH42S4, W(4))) ! MAX NH4NO3
PS = MAX(W(3) - X - 2.0*CNH42S4, ZERO)
OM = MAX(W(4) - X, ZERO)
!
OMPS = OM+PS
DIAK = SQRT(OMPS*OMPS + 4.0*PARM) ! DIAKRINOUSA
ZE = MIN(X, 0.5*(-OMPS + DIAK)) ! THETIKI RIZA
!
! *** SPECIATION *******************************************************
!
CNH4NO3 = X - ZE ! Solid NH4NO3
GNH3 = PS + ZE ! Gas NH3
GHNO3 = OM + ZE ! Gas HNO3
!
RETURN
!
! *** END OF SUBROUTINE CALCD1A *****************************************
!
END SUBROUTINE CALCD1A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCG5
! *** CASE G5
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCG5
implicit none
REAL(KIND=8) PSI6LO,PSI6HI ,X1, X2, X3, Y1, Y2, Y3, DX, DELTA
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU = .TRUE.
CHI1 = 0.5*W(1)
CHI2 = MAX (W(2)-CHI1, ZERO)
CHI3 = ZERO
CHI4 = MAX (W(3)-2.D0*CHI2, ZERO)
CHI5 = W(4)
CHI6 = W(5)
!
PSI1 = CHI1
PSI2 = CHI2
PSI6LO = TINY
PSI6HI = CHI6-TINY ! MIN(CHI6-TINY, CHI4)
!
WATER = CHI2/M0(4) + CHI1/M0(2)
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI6LO
Y1 = FUNCG5A (X1)
IF (CHI6.LE.TINY) GOTO 50
! IF (ABS(Y1).LE.EPS .OR. CHI6.LE.TINY) GOTO 50
! IF (WATER .LE. TINY) RETURN ! No water
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI6HI-PSI6LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
Y2 = FUNCG5A (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION; IF ABS(Y2)<EPS SOLUTION IS ASSUMED
!
IF (ABS(Y2) .GT. EPS) Y2 = FUNCG5A (PSI6LO)
GOTO 50
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCG5A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCG5') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCG5A (X3)
!
! *** CALCULATE HSO4 SPECIATION AND RETURN *******************************
!
50 CONTINUE
IF (MOLAL(1).GT.TINY .AND. MOLAL(5).GT.TINY) THEN ! If quadrat.called
CALL CALCHS4 (MOLAL(1), MOLAL(5), ZERO, DELTA)
MOLAL(1) = MOLAL(1) - DELTA ! H+ EFFECT
MOLAL(5) = MOLAL(5) - DELTA ! SO4 EFFECT
MOLAL(6) = DELTA ! HSO4 EFFECT
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCG5 *******************************************
!
END SUBROUTINE CALCG5
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCG5A
! *** CASE G5
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCG5A (X)
implicit none
REAL(KIND=8) X
REAL(KIND=8) AKK, BB, CC, DD, SMIN, HI, OHI
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
PSI6 = X
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A1 = XK5 *(WATER/GAMA(2))**3.0
A2 = XK7 *(WATER/GAMA(4))**3.0
A4 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
A5 = XK4 *R*TEMP*(WATER/GAMA(10))**2.0
A6 = XK3 *R*TEMP*(WATER/GAMA(11))**2.0
AKK = A4*A6
!
! CALCULATE DISSOCIATION QUANTITIES
!
IF (CHI5.GE.TINY) THEN
PSI5 = PSI6*CHI5/(A6/A5*(CHI6-PSI6) + PSI6)
ELSE
PSI5 = TINY
ENDIF
!
!CC IF(CHI4.GT.TINY) THEN
IF(W(2).GT.TINY) THEN ! Accounts for NH3 evaporation
BB =-(CHI4 + PSI6 + PSI5 + 1.d0/A4)
CC = CHI4*(PSI5+PSI6) - 2.d0*PSI2/A4
DD = MAX(BB*BB-4.d0*CC,ZERO) ! Patch proposed by Uma Shankar, 19/11/01
PSI4 =0.5d0*(-BB - SQRT(DD))
ELSE
PSI4 = TINY
ENDIF
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL (2) = 2.0D0*PSI1 ! NAI
MOLAL (3) = 2.0*PSI2 + PSI4 ! NH4I
MOLAL (4) = PSI6 ! CLI
MOLAL (5) = PSI2 + PSI1 ! SO4I
MOLAL (6) = ZERO
MOLAL (7) = PSI5 ! NO3I
!
SMIN = 2.d0*MOLAL(5)+MOLAL(7)+MOLAL(4)-MOLAL(2)-MOLAL(3)
CALL CALCPH (SMIN, HI, OHI)
MOLAL (1) = HI
!
GNH3 = MAX(CHI4 - PSI4, TINY) ! Gas NH3
GHNO3 = MAX(CHI5 - PSI5, TINY) ! Gas HNO3
GHCL = MAX(CHI6 - PSI6, TINY) ! Gas HCl
!
CNH42S4 = ZERO ! Solid (NH4)2SO4
CNH4NO3 = ZERO ! Solid NH4NO3
CNH4CL = ZERO ! Solid NH4Cl
!
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE FUNCTION VALUE FOR OUTER LOOP ***************************
!
20 FUNCG5A = MOLAL(1)*MOLAL(4)/GHCL/A6 - ONE
!CC FUNCG5A = MOLAL(3)*MOLAL(4)/GHCL/GNH3/A6/A4 - ONE
!
RETURN
!
! *** END OF FUNCTION FUNCG5A *******************************************
!
END FUNCTION FUNCG5A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCG4
! *** CASE G4
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCG4
implicit none
REAL(KIND=8) X1, X2, X3, Y1, Y2, Y3
REAL(KIND=8) PSI6LO, PSI6HI, DX, DELTA
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU = .TRUE.
CHI1 = 0.5*W(1)
CHI2 = MAX (W(2)-CHI1, ZERO)
CHI3 = ZERO
CHI4 = MAX (W(3)-2.D0*CHI2, ZERO)
CHI5 = W(4)
CHI6 = W(5)
!
PSI2 = CHI2
PSI6LO = TINY
PSI6HI = CHI6-TINY ! MIN(CHI6-TINY, CHI4)
!
WATER = CHI2/M0(4) + CHI1/M0(2)
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI6LO
Y1 = FUNCG4A (X1)
IF (CHI6.LE.TINY) GOTO 50
!CC IF (ABS(Y1).LE.EPS .OR. CHI6.LE.TINY .OR. WATER .LE. TINY) GOTO 50
!CC IF (WATER .LE. TINY) RETURN ! No water
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI6HI-PSI6LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
Y2 = FUNCG4A (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION; IF ABS(Y2)<EPS SOLUTION IS ASSUMED
!
IF (ABS(Y2) .GT. EPS) Y2 = FUNCG4A (PSI6LO)
GOTO 50
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCG4A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCG4') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCG4A (X3)
!
! *** CALCULATE HSO4 SPECIATION AND RETURN *******************************
!
50 CONTINUE
IF (MOLAL(1).GT.TINY .AND. MOLAL(5).GT.TINY) THEN
CALL CALCHS4 (MOLAL(1), MOLAL(5), ZERO, DELTA)
MOLAL(1) = MOLAL(1) - DELTA ! H+ EFFECT
MOLAL(5) = MOLAL(5) - DELTA ! SO4 EFFECT
MOLAL(6) = DELTA ! HSO4 EFFECT
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCG4 *******************************************
!
END SUBROUTINE CALCG4
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCG4A
! *** CASE G4
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCG4A (X)
!
REAL(KIND=8) X
REAL(KIND=8) NAI, NH4I, NO3I
REAL(KIND=8) HI, OHI
!
! *** SETUP PARAMETERS ************************************************
!
PSI6 = X
PSI1 = CHI1
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A1 = XK5 *(WATER/GAMA(2))**3.0
A2 = XK7 *(WATER/GAMA(4))**3.0
A4 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
A5 = XK4 *R*TEMP*(WATER/GAMA(10))**2.0
A6 = XK3 *R*TEMP*(WATER/GAMA(11))**2.0
!
! CALCULATE DISSOCIATION QUANTITIES
!
IF (CHI5.GE.TINY) THEN
PSI5 = PSI6*CHI5/(A6/A5*(CHI6-PSI6) + PSI6)
ELSE
PSI5 = TINY
ENDIF
!
!CC IF(CHI4.GT.TINY) THEN
IF(W(2).GT.TINY) THEN ! Accounts for NH3 evaporation
BB =-(CHI4 + PSI6 + PSI5 + 1.d0/A4)
CC = CHI4*(PSI5+PSI6) - 2.d0*PSI2/A4
DD = MAX(BB*BB-4.d0*CC,ZERO) ! Patch proposed by Uma shankar, 19/11/2001
PSI4 =0.5d0*(-BB - SQRT(DD))
ELSE
PSI4 = TINY
ENDIF
!
! CALCULATE CONCENTRATIONS
!
NH4I = 2.0*PSI2 + PSI4
CLI = PSI6
SO4I = PSI2 + PSI1
NO3I = PSI5
NAI = 2.0D0*PSI1
!
CALL CALCPH(2.d0*SO4I+NO3I+CLI-NAI-NH4I, HI, OHI)
!
! *** Na2SO4 DISSOLUTION
!
IF (CHI1.GT.TINY .AND. WATER.GT.TINY) THEN ! PSI1
CALL POLY3 (PSI2, ZERO, -A1/4.D0, PSI1, ISLV)
IF (ISLV.EQ.0) THEN
PSI1 = MIN (PSI1, CHI1)
ELSE
PSI1 = ZERO
ENDIF
ELSE
PSI1 = ZERO
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL (1) = HI
MOLAL (2) = NAI
MOLAL (3) = NH4I
MOLAL (4) = CLI
MOLAL (5) = SO4I
MOLAL (6) = ZERO
MOLAL (7) = NO3I
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
GNH3 = MAX(CHI4 - PSI4, TINY)
GHNO3 = MAX(CHI5 - PSI5, TINY)
GHCL = MAX(CHI6 - PSI6, TINY)
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNH4CL = ZERO
CNA2SO4 = MAX(CHI1-PSI1,ZERO)
!
! *** CALCULATE MOLALR ARRAY, WATER AND ACTIVITIES **********************
!
CALL CALCMR
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE FUNCTION VALUE FOR OUTER LOOP ***************************
!
20 FUNCG4A = MOLAL(1)*MOLAL(4)/GHCL/A6 - ONE
!CC FUNCG4A = MOLAL(3)*MOLAL(4)/GHCL/GNH3/A6/A4 - ONE
!
RETURN
!
! *** END OF FUNCTION FUNCG4A *******************************************
!
END FUNCTION FUNCG4A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCG3
! *** CASE G3
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. LIQUID & SOLID PHASE ARE BOTH POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCG3
! EXTERNAL CALCG1A, CALCG4
!
! *** REGIME DEPENDS ON THE EXISTANCE OF WATER AND OF THE RH ************
!
IF (W(4).GT.TINY .AND. W(5).GT.TINY) THEN ! NO3,CL EXIST, WATER POSSIBLE
SCASE = 'G3 ; SUBCASE 1'
CALL CALCG3A
SCASE = 'G3 ; SUBCASE 1'
ELSE ! NO3, CL NON EXISTANT
SCASE = 'G1 ; SUBCASE 1'
CALL CALCG1A
SCASE = 'G1 ; SUBCASE 1'
ENDIF
!
IF (WATER.LE.TINY) THEN
IF (RH.LT.DRMG3) THEN ! ONLY SOLIDS
WATER = TINY
DO 10 I=1,NIONS
MOLAL(I) = ZERO
10 CONTINUE
CALL CALCG1A
SCASE = 'G3 ; SUBCASE 2'
RETURN
ELSE
SCASE = 'G3 ; SUBCASE 3' ! MDRH REGION (NA2SO4, NH42S4)
CALL CALCMDRH (RH, DRMG3, DRNH42S4, CALCG1A, CALCG4)
SCASE = 'G3 ; SUBCASE 3'
ENDIF
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCG3 ******************************************
!
END SUBROUTINE CALCG3
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCG3A
! *** CASE G3 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCG3A
implicit none
REAL(KIND=8) PSI6LO,PSI6HI ,X1, X2, X3, Y1, Y2, Y3, DX, DELTA
REAL(KIND=8) CC, BB
INTEGER ISLV
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU = .TRUE.
CHI1 = 0.5*W(1)
CHI2 = MAX (W(2)-CHI1, ZERO)
CHI3 = ZERO
CHI4 = MAX (W(3)-2.D0*CHI2, ZERO)
CHI5 = W(4)
CHI6 = W(5)
!
PSI6LO = TINY
PSI6HI = CHI6-TINY ! MIN(CHI6-TINY, CHI4)
!
WATER = TINY
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI6LO
Y1 = FUNCG3A (X1)
IF (CHI6.LE.TINY) GOTO 50
!CC IF (ABS(Y1).LE.EPS .OR. CHI6.LE.TINY .OR. WATER .LE. TINY) GOTO 50
!CC IF (WATER .LE. TINY) RETURN ! No water
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI6HI-PSI6LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
Y2 = FUNCG3A (X2)
!
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION; IF ABS(Y2)<EPS SOLUTION IS ASSUMED
!
IF (ABS(Y2) .GT. EPS) Y2 = FUNCG3A (PSI6LO)
GOTO 50
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCG3A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCG3A') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCG3A (X3)
!
! *** FINAL CALCULATIONS *************************************************
!
50 CONTINUE
!
! *** Na2SO4 DISSOLUTION
!
IF (CHI1.GT.TINY .AND. WATER.GT.TINY) THEN ! PSI1
CALL POLY3 (PSI2, ZERO, -A1/4.D0, PSI1, ISLV)
IF (ISLV.EQ.0) THEN
PSI1 = MIN (PSI1, CHI1)
ELSE
PSI1 = ZERO
ENDIF
ELSE
PSI1 = ZERO
ENDIF
MOLAL(2) = 2.0D0*PSI1 ! Na+ EFFECT
MOLAL(5) = MOLAL(5) + PSI1 ! SO4 EFFECT
CNA2SO4 = MAX(CHI1 - PSI1, ZERO) ! NA2SO4(s) depletion
!
! *** HSO4 equilibrium
!
IF (MOLAL(1).GT.TINY .AND. MOLAL(5).GT.TINY) THEN
CALL CALCHS4 (MOLAL(1), MOLAL(5), ZERO, DELTA)
MOLAL(1) = MOLAL(1) - DELTA ! H+ EFFECT
MOLAL(5) = MOLAL(5) - DELTA ! SO4 EFFECT
MOLAL(6) = DELTA ! HSO4 EFFECT
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCG3A ******************************************
!
END SUBROUTINE CALCG3A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCG3A
! *** CASE G3 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
DOUBLE PRECISION FUNCTION FUNCG3A (X)
implicit none
REAL(KIND=8) X
REAL(KIND=8) SMIN, HI, OHI
REAL(KIND=8) PSI20, BB, CC, DD
INTEGER ISLV
!
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
PSI6 = X
PSI2 = CHI2
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A1 = XK5 *(WATER/GAMA(2))**3.0
A2 = XK7 *(WATER/GAMA(4))**3.0
A4 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
A5 = XK4 *R*TEMP*(WATER/GAMA(10))**2.0
A6 = XK3 *R*TEMP*(WATER/GAMA(11))**2.0
!
! CALCULATE DISSOCIATION QUANTITIES
!
IF (CHI5.GE.TINY) THEN
PSI5 = PSI6*CHI5/(A6/A5*(CHI6-PSI6) + PSI6)
ELSE
PSI5 = TINY
ENDIF
!
!CC IF(CHI4.GT.TINY) THEN
IF(W(2).GT.TINY) THEN ! Accounts for NH3 evaporation
BB =-(CHI4 + PSI6 + PSI5 + 1.d0/A4)
CC = CHI4*(PSI5+PSI6) - 2.d0*PSI2/A4
DD = MAX(BB*BB-4.d0*CC,ZERO) ! Patch proposed by Uma Shankar, 19/11/01
PSI4 =0.5d0*(-BB - SQRT(DD))
ELSE
PSI4 = TINY
ENDIF
!
IF (CHI2.GT.TINY .AND. WATER.GT.TINY) THEN
CALL POLY3 (PSI4, PSI4*PSI4/4.D0, -A2/4.D0, PSI20, ISLV)
IF (ISLV.EQ.0) PSI2 = MIN (PSI20, CHI2)
ENDIF
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
MOLAL (2) = ZERO ! Na
MOLAL (3) = 2.0*PSI2 + PSI4 ! NH4I
MOLAL (4) = PSI6 ! CLI
MOLAL (5) = PSI2 ! SO4I
MOLAL (6) = ZERO ! HSO4
MOLAL (7) = PSI5 ! NO3I
!
SMIN = 2.d0*MOLAL(5)+MOLAL(7)+MOLAL(4)-MOLAL(2)-MOLAL(3)
CALL CALCPH (SMIN, HI, OHI)
MOLAL (1) = HI
GNH3 = MAX(CHI4 - PSI4, TINY) ! Gas NH3
GHNO3 = MAX(CHI5 - PSI5, TINY) ! Gas HNO3
GHCL = MAX(CHI6 - PSI6, TINY) ! Gas HCl
!
CNH42S4 = CHI2 - PSI2 ! Solid (NH4)2SO4
CNH4NO3 = ZERO ! Solid NH4NO3
CNH4CL = ZERO ! Solid NH4Cl
!
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE FUNCTION VALUE FOR OUTER LOOP ***************************
!
20 FUNCG3A = MOLAL(1)*MOLAL(4)/GHCL/A6 - ONE
!CC FUNCG3A = MOLAL(3)*MOLAL(4)/GHCL/GNH3/A6/A4 - ONE
!
RETURN
!
! *** END OF FUNCTION FUNCG3A *******************************************
!
END FUNCTION FUNCG3A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCG2
! *** CASE G2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. LIQUID & SOLID PHASE ARE BOTH POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCG2
! EXTERNAL CALCG1A, CALCG3A, CALCG4
!
! *** REGIME DEPENDS ON THE EXISTANCE OF NITRATES ***********************
!
IF (W(4).GT.TINY) THEN ! NO3 EXISTS, WATER POSSIBLE
SCASE = 'G2 ; SUBCASE 1'
CALL CALCG2A
SCASE = 'G2 ; SUBCASE 1'
ELSE ! NO3 NON EXISTANT, WATER NOT POSSIBLE
SCASE = 'G1 ; SUBCASE 1'
CALL CALCG1A
SCASE = 'G1 ; SUBCASE 1'
ENDIF
!
! *** REGIME DEPENDS ON THE EXISTANCE OF WATER AND OF THE RH ************
!
IF (WATER.LE.TINY) THEN
IF (RH.LT.DRMG2) THEN ! ONLY SOLIDS
WATER = TINY
DO 10 I=1,NIONS
MOLAL(I) = ZERO
10 CONTINUE
CALL CALCG1A
SCASE = 'G2 ; SUBCASE 2'
ELSE
IF (W(5).GT. TINY) THEN
SCASE = 'G2 ; SUBCASE 3' ! MDRH (NH4CL, NA2SO4, NH42S4)
CALL CALCMDRH (RH, DRMG2, DRNH4CL, CALCG1A, CALCG3A)
SCASE = 'G2 ; SUBCASE 3'
ENDIF
IF (WATER.LE.TINY .AND. RH.GE.DRMG3) THEN
SCASE = 'G2 ; SUBCASE 4' ! MDRH (NA2SO4, NH42S4)
CALL CALCMDRH (RH, DRMG3, DRNH42S4, CALCG1A, CALCG4)
SCASE = 'G2 ; SUBCASE 4'
ELSE
WATER = TINY
DO 20 I=1,NIONS
MOLAL(I) = ZERO
20 CONTINUE
CALL CALCG1A
SCASE = 'G2 ; SUBCASE 2'
ENDIF
ENDIF
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCG2 ******************************************
!
END SUBROUTINE CALCG2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCG2A
! *** CASE G2 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCG2A
implicit none
REAL(KIND=8) PSI6LO,PSI6HI ,X1, X2, X3, Y1, Y2, Y3, DX, DELTA
INTEGER ISLV
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU = .TRUE.
CHI1 = 0.5*W(1)
CHI2 = MAX (W(2)-CHI1, ZERO)
CHI3 = ZERO
CHI4 = MAX (W(3)-2.D0*CHI2, ZERO)
CHI5 = W(4)
CHI6 = W(5)
!
PSI6LO = TINY
PSI6HI = CHI6-TINY
!
WATER = TINY
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI6LO
Y1 = FUNCG2A (X1)
IF (CHI6.LE.TINY) GOTO 50
!CC IF (ABS(Y1).LE.EPS .OR. CHI6.LE.TINY) GOTO 50
!CC IF (WATER .LE. TINY) GOTO 50 ! No water
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI6HI-PSI6LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
Y2 = FUNCG2A (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION; IF ABS(Y2)<EPS SOLUTION IS ASSUMED
!
IF (ABS(Y2) .GT. EPS) WATER = TINY
GOTO 50
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCG2A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCG2A') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
IF (X3.LE.TINY2) THEN ! PRACTICALLY NO NITRATES, SO DRY SOLUTION
WATER = TINY
ELSE
Y3 = FUNCG2A (X3)
ENDIF
!
! *** CALCULATE HSO4 SPECIATION AND RETURN *******************************
!
50 CONTINUE
!
! *** Na2SO4 DISSOLUTION
!
IF (CHI1.GT.TINY .AND. WATER.GT.TINY) THEN ! PSI1
CALL POLY3 (PSI2, ZERO, -A1/4.D0, PSI1, ISLV)
IF (ISLV.EQ.0) THEN
PSI1 = MIN (PSI1, CHI1)
ELSE
PSI1 = ZERO
ENDIF
ELSE
PSI1 = ZERO
ENDIF
MOLAL(2) = 2.0D0*PSI1 ! Na+ EFFECT
MOLAL(5) = MOLAL(5) + PSI1 ! SO4 EFFECT
CNA2SO4 = MAX(CHI1 - PSI1, ZERO) ! NA2SO4(s) depletion
!
! *** HSO4 equilibrium
!
IF (MOLAL(1).GT.TINY .AND. MOLAL(5).GT.TINY) THEN
CALL CALCHS4 (MOLAL(1), MOLAL(5), ZERO, DELTA)
MOLAL(1) = MOLAL(1) - DELTA ! H+ AFFECT
MOLAL(5) = MOLAL(5) - DELTA ! SO4 AFFECT
MOLAL(6) = DELTA ! HSO4 AFFECT
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCG2A ******************************************
!
END SUBROUTINE CALCG2A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCG2A
! *** CASE G2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCG2A (X)
implicit none
REAL(KIND=8) X
REAL(KIND=8) DENO
REAL(KIND=8) SMIN, HI, OHI
REAL(KIND=8) PSI31, PSI32, PSI20, BB, CC, DD, DELT
REAL(KIND=8) ALF, BET, GAM, RTSQ, THETA1, THETA2
INTEGER ISLV
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
PSI6 = X
PSI2 = CHI2
PSI3 = ZERO
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A1 = XK5 *(WATER/GAMA(2))**3.0
A2 = XK7 *(WATER/GAMA(4))**3.0
A4 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
A5 = XK4 *R*TEMP*(WATER/GAMA(10))**2.0
A6 = XK3 *R*TEMP*(WATER/GAMA(11))**2.0
!
DENO = MAX(CHI6-PSI6-PSI3, ZERO)
PSI5 = CHI5/((A6/A5)*(DENO/PSI6) + ONE)
!
PSI4 = MIN(PSI5+PSI6,CHI4)
!
IF (CHI2.GT.TINY .AND. WATER.GT.TINY) THEN
CALL POLY3 (PSI4, PSI4*PSI4/4.D0, -A2/4.D0, PSI20, ISLV)
IF (ISLV.EQ.0) PSI2 = MIN (PSI20, CHI2)
ENDIF
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL (2) = ZERO ! NA
MOLAL (3) = 2.0*PSI2 + PSI4 ! NH4I
MOLAL (4) = PSI6 ! CLI
MOLAL (5) = PSI2 ! SO4I
MOLAL (6) = ZERO ! HSO4
MOLAL (7) = PSI5 ! NO3I
!
!CC MOLAL (1) = MAX(CHI5 - PSI5, TINY)*A5/PSI5 ! HI
SMIN = 2.d0*MOLAL(5)+MOLAL(7)+MOLAL(4)-MOLAL(2)-MOLAL(3)
CALL CALCPH (SMIN, HI, OHI)
MOLAL (1) = HI
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
GNH3 = MAX(CHI4 - PSI4, TINY)
GHNO3 = MAX(CHI5 - PSI5, TINY)
GHCL = MAX(CHI6 - PSI6, TINY)
!
CNH42S4 = MAX(CHI2 - PSI2, ZERO)
CNH4NO3 = ZERO
!
! *** NH4Cl(s) calculations
!
A3 = XK6 /(R*TEMP*R*TEMP)
IF (GNH3*GHCL.GT.A3) THEN
DELT = MIN(GNH3, GHCL)
BB = -(GNH3+GHCL)
CC = GNH3*GHCL-A3
DD = BB*BB - 4.D0*CC
PSI31 = 0.5D0*(-BB + SQRT(DD))
PSI32 = 0.5D0*(-BB - SQRT(DD))
IF (DELT-PSI31.GT.ZERO .AND. PSI31.GT.ZERO) THEN
PSI3 = PSI31
ELSEIF (DELT-PSI32.GT.ZERO .AND. PSI32.GT.ZERO) THEN
PSI3 = PSI32
ELSE
PSI3 = ZERO
ENDIF
ELSE
PSI3 = ZERO
ENDIF
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
GNH3 = MAX(GNH3 - PSI3, TINY)
GHCL = MAX(GHCL - PSI3, TINY)
CNH4CL = PSI3
!
! *** CALCULATE MOLALR ARRAY, WATER AND ACTIVITIES **********************
!
CALL CALCMR
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE FUNCTION VALUE FOR OUTER LOOP ***************************
!
20 IF (CHI4.LE.TINY) THEN
FUNCG2A = MOLAL(1)*MOLAL(4)/GHCL/A6 - ONE
ELSE
FUNCG2A = MOLAL(3)*MOLAL(4)/GHCL/GNH3/A6/A4 - ONE
ENDIF
!
RETURN
!
! *** END OF FUNCTION FUNCG2A *******************************************
!
END FUNCTION FUNCG2A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCG1
! *** CASE G1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4NO3, NH4CL, NA2SO4
!
! THERE ARE TWO POSSIBLE REGIMES HERE, DEPENDING ON RELATIVE HUMIDITY:
! 1. WHEN RH >= MDRH ; LIQUID PHASE POSSIBLE (MDRH REGION)
! 2. WHEN RH < MDRH ; ONLY SOLID PHASE POSSIBLE (SUBROUTINE CALCG1A)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCG1
implicit none
! EXTERNAL CALCG1A, CALCG2A
!
! *** REGIME DEPENDS UPON THE AMBIENT RELATIVE HUMIDITY *****************
!
IF (RH.LT.DRMG1) THEN
SCASE = 'G1 ; SUBCASE 1'
CALL CALCG1A ! SOLID PHASE ONLY POSSIBLE
SCASE = 'G1 ; SUBCASE 1'
ELSE
SCASE = 'G1 ; SUBCASE 2' ! LIQUID & SOLID PHASE POSSIBLE
CALL CALCMDRH (RH, DRMG1, DRNH4NO3, CALCG1A, CALCG2A)
SCASE = 'G1 ; SUBCASE 2'
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCG1 ******************************************
!
END SUBROUTINE CALCG1
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCG1A
! *** CASE G1 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4NO3
!
! SOLID (NH4)2SO4 IS CALCULATED FROM THE SULFATES, WHILE NH4NO3
! IS CALCULATED FROM NH3-HNO3 EQUILIBRIUM. 'ZE' IS THE AMOUNT OF
! NH4NO3 THAT VOLATIZES WHEN ALL POSSILBE NH4NO3 IS INITIALLY IN
! THE SOLID PHASE.
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCG1A
implicit none
REAL(KIND=8) LAMDA1, LAMDA2, KAPA, KAPA1, KAPA2
REAL(KIND=8) ALF, BET, GAM, RTSQ, THETA1, THETA2
REAL(KIND=8) SQDD, DD1, DD2, SQD1
REAL(KIND=8) BB, CC, DD, SQDD1, SQDD2
!
! *** CALCULATE NON VOLATILE SOLIDS ***********************************
!
CNA2SO4 = 0.5*W(1)
CNH42S4 = W(2) - CNA2SO4
!
! *** CALCULATE VOLATILE SPECIES **************************************
!
ALF = W(3) - 2.0*CNH42S4
BET = W(5)
GAM = W(4)
!
RTSQ = R*TEMP*R*TEMP
A1 = XK6/RTSQ
A2 = XK10/RTSQ
!
THETA1 = GAM - BET*(A2/A1)
THETA2 = A2/A1
!
! QUADRATIC EQUATION SOLUTION
!
BB = (THETA1-ALF-BET*(ONE+THETA2))/(ONE+THETA2)
CC = (ALF*BET-A1-BET*THETA1)/(ONE+THETA2)
DD = BB*BB - 4.0D0*CC
IF (DD.LT.ZERO) GOTO 100 ! Solve each reaction seperately
!
! TWO ROOTS FOR KAPA, CHECK AND SEE IF ANY VALID
!
SQDD = SQRT(DD)
KAPA1 = 0.5D0*(-BB+SQDD)
KAPA2 = 0.5D0*(-BB-SQDD)
LAMDA1 = THETA1 + THETA2*KAPA1
LAMDA2 = THETA1 + THETA2*KAPA2
!
IF (KAPA1.GE.ZERO .AND. LAMDA1.GE.ZERO) THEN
IF (ALF-KAPA1-LAMDA1.GE.ZERO .AND. &
BET-KAPA1.GE.ZERO .AND. GAM-LAMDA1.GE.ZERO) THEN
KAPA = KAPA1
LAMDA= LAMDA1
GOTO 200
ENDIF
ENDIF
!
IF (KAPA2.GE.ZERO .AND. LAMDA2.GE.ZERO) THEN
IF (ALF-KAPA2-LAMDA2.GE.ZERO .AND. &
BET-KAPA2.GE.ZERO .AND. GAM-LAMDA2.GE.ZERO) THEN
KAPA = KAPA2
LAMDA= LAMDA2
GOTO 200
ENDIF
ENDIF
!
! SEPERATE SOLUTION OF NH4CL & NH4NO3 EQUILIBRIA
!
100 KAPA = ZERO
LAMDA = ZERO
DD1 = (ALF+BET)*(ALF+BET) - 4.0D0*(ALF*BET-A1)
DD2 = (ALF+GAM)*(ALF+GAM) - 4.0D0*(ALF*GAM-A2)
!
! NH4CL EQUILIBRIUM
!
IF (DD1.GE.ZERO) THEN
SQDD1 = SQRT(DD1)
KAPA1 = 0.5D0*(ALF+BET + SQDD1)
KAPA2 = 0.5D0*(ALF+BET - SQDD1)
!
IF (KAPA1.GE.ZERO .AND. KAPA1.LE.MIN(ALF,BET)) THEN
KAPA = KAPA1
ELSE IF (KAPA2.GE.ZERO .AND. KAPA2.LE.MIN(ALF,BET)) THEN
KAPA = KAPA2
ELSE
KAPA = ZERO
ENDIF
ENDIF
!
! NH4NO3 EQUILIBRIUM
!
IF (DD2.GE.ZERO) THEN
SQDD2 = SQRT(DD2)
LAMDA1= 0.5D0*(ALF+GAM + SQDD2)
LAMDA2= 0.5D0*(ALF+GAM - SQDD2)
!
IF (LAMDA1.GE.ZERO .AND. LAMDA1.LE.MIN(ALF,GAM)) THEN
LAMDA = LAMDA1
ELSE IF (LAMDA2.GE.ZERO .AND. LAMDA2.LE.MIN(ALF,GAM)) THEN
LAMDA = LAMDA2
ELSE
LAMDA = ZERO
ENDIF
ENDIF
!
! IF BOTH KAPA, LAMDA ARE > 0, THEN APPLY EXISTANCE CRITERION
!
IF (KAPA.GT.ZERO .AND. LAMDA.GT.ZERO) THEN
IF (BET .LT. LAMDA/THETA1) THEN
KAPA = ZERO
ELSE
LAMDA= ZERO
ENDIF
ENDIF
!
! *** CALCULATE COMPOSITION OF VOLATILE SPECIES ***********************
!
200 CONTINUE
CNH4NO3 = LAMDA
CNH4CL = KAPA
!
GNH3 = MAX(ALF - KAPA - LAMDA, ZERO)
GHNO3 = MAX(GAM - LAMDA, ZERO)
GHCL = MAX(BET - KAPA, ZERO)
!
RETURN
!
! *** END OF SUBROUTINE CALCG1A *****************************************
!
END SUBROUTINE CALCG1A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCH6
! *** CASE H6
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCH6
implicit none
REAL(KIND=8) PSI6LO,PSI6HI ,X1, X2, X3, Y1, Y2, Y3, DX, DELTA
REAL(KIND=8) FRNA
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU = .TRUE.
CHI1 = W(2) ! CNA2SO4
CHI2 = ZERO ! CNH42S4
CHI3 = ZERO ! CNH4CL
FRNA = MAX (W(1)-2.D0*CHI1, ZERO)
CHI8 = MIN (FRNA, W(4)) ! CNANO3
CHI4 = W(3) ! NH3(g)
CHI5 = MAX (W(4)-CHI8, ZERO) ! HNO3(g)
CHI7 = MIN (MAX(FRNA-CHI8, ZERO), W(5)) ! CNACL
CHI6 = MAX (W(5)-CHI7, ZERO) ! HCL(g)
!
PSI6LO = TINY
PSI6HI = CHI6-TINY ! MIN(CHI6-TINY, CHI4)
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI6LO
Y1 = FUNCH6A (X1)
IF (ABS(Y1).LE.EPS .OR. CHI6.LE.TINY) GOTO 50
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI6HI-PSI6LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
Y2 = FUNCH6A (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION; IF ABS(Y2)<EPS SOLUTION IS ASSUMED
!
IF (ABS(Y2) .GT. EPS) Y2 = FUNCH6A (PSI6LO)
GOTO 50
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCH6A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCH6') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCH6A (X3)
!
! *** CALCULATE HSO4 SPECIATION AND RETURN *******************************
!
50 CONTINUE
IF (MOLAL(1).GT.TINY .AND. MOLAL(5).GT.TINY) THEN
CALL CALCHS4 (MOLAL(1), MOLAL(5), ZERO, DELTA)
MOLAL(1) = MOLAL(1) - DELTA ! H+ EFFECT
MOLAL(5) = MOLAL(5) - DELTA ! SO4 EFFECT
MOLAL(6) = DELTA ! HSO4 EFFECT
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCH6 ******************************************
!
END SUBROUTINE CALCH6
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCH6A
! *** CASE H6
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCH6A (X)
implicit none
REAL(KIND=8) X
REAL(KIND=8) FRNA, A9
REAL(KIND=8) BB, CC, DD, SMIN, HI, OHI
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
PSI6 = X
PSI1 = CHI1
PSI2 = ZERO
PSI3 = ZERO
PSI7 = CHI7
PSI8 = CHI8
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A1 = XK5 *(WATER/GAMA(2))**3.0
A4 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
A5 = XK4 *R*TEMP*(WATER/GAMA(10))**2.0
A6 = XK3 *R*TEMP*(WATER/GAMA(11))**2.0
A7 = XK8 *(WATER/GAMA(1))**2.0
A8 = XK9 *(WATER/GAMA(3))**2.0
A9 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
!
! CALCULATE DISSOCIATION QUANTITIES
!
PSI5 = CHI5*(PSI6+PSI7) - A6/A5*PSI8*(CHI6-PSI6-PSI3)
PSI5 = PSI5/(A6/A5*(CHI6-PSI6-PSI3) + PSI6 + PSI7)
PSI5 = MAX(PSI5, TINY)
!
IF (W(3).GT.TINY .AND. WATER.GT.TINY) THEN ! First try 3rd order soln
BB =-(CHI4 + PSI6 + PSI5 + 1.d0/A4)
CC = CHI4*(PSI5+PSI6)
DD = BB*BB-4.d0*CC
PSI4 =0.5d0*(-BB - SQRT(DD))
PSI4 = MIN(PSI4,CHI4)
ELSE
PSI4 = TINY
ENDIF
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL (2) = PSI8 + PSI7 + 2.D0*PSI1 ! NAI
MOLAL (3) = PSI4 ! NH4I
MOLAL (4) = PSI6 + PSI7 ! CLI
MOLAL (5) = PSI2 + PSI1 ! SO4I
MOLAL (6) = ZERO ! HSO4I
MOLAL (7) = PSI5 + PSI8 ! NO3I
!
SMIN = 2.d0*MOLAL(5)+MOLAL(7)+MOLAL(4)-MOLAL(2)-MOLAL(3)
CALL CALCPH (SMIN, HI, OHI)
MOLAL (1) = HI
!
GNH3 = MAX(CHI4 - PSI4, TINY)
GHNO3 = MAX(CHI5 - PSI5, TINY)
GHCL = MAX(CHI6 - PSI6, TINY)
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNACL = MAX(CHI7 - PSI7, ZERO)
CNANO3 = MAX(CHI8 - PSI8, ZERO)
CNA2SO4 = MAX(CHI1 - PSI1, ZERO)
!
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE FUNCTION VALUE FOR OUTER LOOP ***************************
!
20 FUNCH6A = MOLAL(3)*MOLAL(4)/GHCL/GNH3/A6/A4 - ONE
!
RETURN
!
! *** END OF FUNCTION FUNCH6A *******************************************
!
END FUNCTION FUNCH6A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCH5
! *** CASE H5
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCH5
implicit none
REAL(KIND=8) PSI6LO,PSI6HI ,X1, X2, X3, Y1, Y2, Y3, DX, DEL
REAL(KIND=8) FRNA, DELTA
INTEGER I
!
!
! *** REGIME DEPENDS ON THE EXISTANCE OF NITRATES ***********************
!
IF (W(4).LE.TINY .AND. W(5).LE.TINY) THEN
SCASE = 'H5'
CALL CALCH1A
SCASE = 'H5'
RETURN
ENDIF
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU = .TRUE.
CHI1 = W(2) ! CNA2SO4
CHI2 = ZERO ! CNH42S4
CHI3 = ZERO ! CNH4CL
FRNA = MAX (W(1)-2.D0*CHI1, ZERO)
CHI8 = MIN (FRNA, W(4)) ! CNANO3
CHI4 = W(3) ! NH3(g)
CHI5 = MAX (W(4)-CHI8, ZERO) ! HNO3(g)
CHI7 = MIN (MAX(FRNA-CHI8, ZERO), W(5)) ! CNACL
CHI6 = MAX (W(5)-CHI7, ZERO) ! HCL(g)
!
PSI6LO = TINY
PSI6HI = CHI6-TINY ! MIN(CHI6-TINY, CHI4)
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI6LO
Y1 = FUNCH5A (X1)
IF (ABS(Y1).LE.EPS .OR. CHI6.LE.TINY) GOTO 50
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI6HI-PSI6LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
Y2 = FUNCH5A (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION; IF ABS(Y2)<EPS SOLUTION IS ASSUMED
!
IF (ABS(Y2) .GT. EPS) Y2 = FUNCH5A (PSI6LO)
GOTO 50
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCH5A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCH5') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCH5A (X3)
!
! *** CALCULATE HSO4 SPECIATION AND RETURN *******************************
!
50 CONTINUE
IF (MOLAL(1).GT.TINY .AND. MOLAL(5).GT.TINY) THEN
CALL CALCHS4 (MOLAL(1), MOLAL(5), ZERO, DELTA)
MOLAL(1) = MOLAL(1) - DELTA ! H+ EFECT
MOLAL(5) = MOLAL(5) - DELTA ! SO4 EFFECT
MOLAL(6) = DELTA ! HSO4 EFFECT
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCH5 ******************************************
!
END SUBROUTINE CALCH5
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCH5A
! *** CASE H5
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : NONE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCH5A (X)
implicit none
REAL(KIND=8) X
REAL(KIND=8) FRNA, A9
REAL(KIND=8) AA, BB, CC, DD, SMIN, HI, OHI
INTEGER ISLV
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
PSI6 = X
PSI1 = CHI1
PSI2 = ZERO
PSI3 = ZERO
PSI7 = CHI7
PSI8 = CHI8
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A1 = XK5 *(WATER/GAMA(2))**3.0
A4 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
A5 = XK4 *R*TEMP*(WATER/GAMA(10))**2.0
A6 = XK3 *R*TEMP*(WATER/GAMA(11))**2.0
A7 = XK8 *(WATER/GAMA(1))**2.0
A8 = XK9 *(WATER/GAMA(3))**2.0
A9 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
!
! CALCULATE DISSOCIATION QUANTITIES
!
PSI5 = CHI5*(PSI6+PSI7) - A6/A5*PSI8*(CHI6-PSI6-PSI3)
PSI5 = PSI5/(A6/A5*(CHI6-PSI6-PSI3) + PSI6 + PSI7)
PSI5 = MAX(PSI5, TINY)
!
IF (W(3).GT.TINY .AND. WATER.GT.TINY) THEN ! First try 3rd order soln
BB =-(CHI4 + PSI6 + PSI5 + 1.d0/A4)
CC = CHI4*(PSI5+PSI6)
DD = BB*BB-4.d0*CC
PSI4 =0.5d0*(-BB - SQRT(DD))
PSI4 = MIN(PSI4,CHI4)
ELSE
PSI4 = TINY
ENDIF
!
IF (CHI1.GT.TINY .AND. WATER.GT.TINY) THEN ! NA2SO4 DISSOLUTION
AA = PSI7+PSI8
BB = AA*AA
CC =-A1/4.D0
CALL POLY3 (AA, BB, CC, PSI1, ISLV)
IF (ISLV.EQ.0) THEN
PSI1 = MIN (PSI1, CHI1)
ELSE
PSI1 = ZERO
ENDIF
ENDIF
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL (2) = PSI8 + PSI7 + 2.D0*PSI1 ! NAI
MOLAL (3) = PSI4 ! NH4I
MOLAL (4) = PSI6 + PSI7 ! CLI
MOLAL (5) = PSI2 + PSI1 ! SO4I
MOLAL (6) = ZERO
MOLAL (7) = PSI5 + PSI8 ! NO3I
!
SMIN = 2.d0*MOLAL(5)+MOLAL(7)+MOLAL(4)-MOLAL(2)-MOLAL(3)
CALL CALCPH (SMIN, HI, OHI)
MOLAL (1) = HI
!
GNH3 = MAX(CHI4 - PSI4, TINY)
GHNO3 = MAX(CHI5 - PSI5, TINY)
GHCL = MAX(CHI6 - PSI6, TINY)
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNACL = MAX(CHI7 - PSI7, ZERO)
CNANO3 = MAX(CHI8 - PSI8, ZERO)
CNA2SO4 = MAX(CHI1 - PSI1, ZERO)
!
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE FUNCTION VALUE FOR OUTER LOOP ***************************
!
20 FUNCH5A = MOLAL(3)*MOLAL(4)/GHCL/GNH3/A6/A4 - ONE
!
RETURN
!
! *** END OF FUNCTION FUNCH5A *******************************************
!
END FUNCTION FUNCH5A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCH4
! *** CASE H4
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCH4
implicit none
REAL(KIND=8) PSI6LO,PSI6HI ,X1, X2, X3, Y1, Y2, Y3, DX, DEL
REAL(KIND=8) FRNA, DELTA
INTEGER I
!
!
! *** REGIME DEPENDS ON THE EXISTANCE OF NITRATES ***********************
!
IF (W(4).LE.TINY .AND. W(5).LE.TINY) THEN
SCASE = 'H4'
CALL CALCH1A
SCASE = 'H4'
RETURN
ENDIF
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU = .TRUE.
CHI1 = W(2) ! CNA2SO4
CHI2 = ZERO ! CNH42S4
CHI3 = ZERO ! CNH4CL
FRNA = MAX (W(1)-2.D0*CHI1, ZERO)
CHI8 = MIN (FRNA, W(4)) ! CNANO3
CHI4 = W(3) ! NH3(g)
CHI5 = MAX (W(4)-CHI8, ZERO) ! HNO3(g)
CHI7 = MIN (MAX(FRNA-CHI8, ZERO), W(5)) ! CNACL
CHI6 = MAX (W(5)-CHI7, ZERO) ! HCL(g)
!
PSI6LO = TINY
PSI6HI = CHI6-TINY ! MIN(CHI6-TINY, CHI4)
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI6LO
Y1 = FUNCH4A (X1)
IF (ABS(Y1).LE.EPS .OR. CHI6.LE.TINY) GOTO 50
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI6HI-PSI6LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
Y2 = FUNCH4A (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION; IF ABS(Y2)<EPS SOLUTION IS ASSUMED
!
IF (ABS(Y2) .GT. EPS) Y2 = FUNCH4A (PSI6LO)
GOTO 50
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCH4A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCH4') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCH4A (X3)
!
! *** CALCULATE HSO4 SPECIATION AND RETURN *******************************
!
50 CONTINUE
IF (MOLAL(1).GT.TINY .AND. MOLAL(5).GT.TINY) THEN
CALL CALCHS4 (MOLAL(1), MOLAL(5), ZERO, DELTA)
MOLAL(1) = MOLAL(1) - DELTA ! H+ EFFECT
MOLAL(5) = MOLAL(5) - DELTA ! SO4 EFFECT
MOLAL(6) = DELTA ! HSO4 EFFECT
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCH4 ******************************************
!
END SUBROUTINE CALCH4
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCH4A
! *** CASE H4
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCH4A (X)
implicit none
REAL(KIND=8) X
REAL(KIND=8) A9, DELT, PSI31, PSI32
REAL(KIND=8) AA, BB, CC, DD, SMIN, HI, OHI
INTEGER ISLV
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
PSI6 = X
PSI1 = CHI1
PSI2 = ZERO
PSI3 = ZERO
PSI7 = CHI7
PSI8 = CHI8
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A1 = XK5 *(WATER/GAMA(2))**3.0
A4 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
A5 = XK4 *R*TEMP*(WATER/GAMA(10))**2.0
A6 = XK3 *R*TEMP*(WATER/GAMA(11))**2.0
A7 = XK8 *(WATER/GAMA(1))**2.0
A8 = XK9 *(WATER/GAMA(3))**2.0
A9 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
!
! CALCULATE DISSOCIATION QUANTITIES
!
PSI5 = CHI5*(PSI6+PSI7) - A6/A5*PSI8*(CHI6-PSI6-PSI3)
PSI5 = PSI5/(A6/A5*(CHI6-PSI6-PSI3) + PSI6 + PSI7)
PSI5 = MAX(PSI5, TINY)
!
IF (W(3).GT.TINY .AND. WATER.GT.TINY) THEN ! First try 3rd order soln
BB =-(CHI4 + PSI6 + PSI5 + 1.d0/A4)
CC = CHI4*(PSI5+PSI6)
DD = BB*BB-4.d0*CC
PSI4 =0.5d0*(-BB - SQRT(DD))
PSI4 = MIN(PSI4,CHI4)
ELSE
PSI4 = TINY
ENDIF
!
IF (CHI1.GT.TINY .AND. WATER.GT.TINY) THEN ! NA2SO4 DISSOLUTION
AA = PSI7+PSI8
BB = AA*AA
CC =-A1/4.D0
CALL POLY3 (AA, BB, CC, PSI1, ISLV)
IF (ISLV.EQ.0) THEN
PSI1 = MIN (PSI1, CHI1)
ELSE
PSI1 = ZERO
ENDIF
ENDIF
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL (2) = PSI8 + PSI7 + 2.D0*PSI1 ! NAI
MOLAL (3) = PSI4 ! NH4I
MOLAL (4) = PSI6 + PSI7 ! CLI
MOLAL (5) = PSI2 + PSI1 ! SO4I
MOLAL (6) = ZERO
MOLAL (7) = PSI5 + PSI8 ! NO3I
!
SMIN = 2.d0*MOLAL(5)+MOLAL(7)+MOLAL(4)-MOLAL(2)-MOLAL(3)
CALL CALCPH (SMIN, HI, OHI)
MOLAL (1) = HI
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
GNH3 = MAX(CHI4 - PSI4, TINY)
GHNO3 = MAX(CHI5 - PSI5, TINY)
GHCL = MAX(CHI6 - PSI6, TINY)
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNACL = MAX(CHI7 - PSI7, ZERO)
CNANO3 = MAX(CHI8 - PSI8, ZERO)
CNA2SO4 = MAX(CHI1 - PSI1, ZERO)
!
! *** NH4Cl(s) calculations
!
A3 = XK6 /(R*TEMP*R*TEMP)
DELT = MIN(GNH3, GHCL)
BB = -(GNH3+GHCL)
CC = GNH3*GHCL-A3
DD = BB*BB - 4.D0*CC
PSI31 = 0.5D0*(-BB + SQRT(DD))
PSI32 = 0.5D0*(-BB - SQRT(DD))
IF (DELT-PSI31.GT.ZERO .AND. PSI31.GT.ZERO) THEN
PSI3 = PSI31
ELSEIF (DELT-PSI32.GT.ZERO .AND. PSI32.GT.ZERO) THEN
PSI3 = PSI32
ELSE
PSI3 = ZERO
ENDIF
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
GNH3 = MAX(GNH3 - PSI3, TINY)
GHCL = MAX(GHCL - PSI3, TINY)
CNH4CL = PSI3
!
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE FUNCTION VALUE FOR OUTER LOOP ***************************
!
20 FUNCH4A = MOLAL(3)*MOLAL(4)/GHCL/GNH3/A6/A4 - ONE
!
RETURN
!
! *** END OF FUNCTION FUNCH4A *******************************************
!
END FUNCTION FUNCH4A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCH3
! *** CASE H3
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCH3
implicit none
!
REAL(KIND=8) PSI6LO,PSI6HI ,X1, X2, X3, Y1, Y2, Y3, DX, DELTA
REAL(KIND=8) FRNA
INTEGER I
!
! *** REGIME DEPENDS ON THE EXISTANCE OF NITRATES ***********************
!
IF (W(4).LE.TINY) THEN ! NO3 NOT EXIST, WATER NOT POSSIBLE
SCASE = 'H3'
CALL CALCH1A
SCASE = 'H3'
RETURN
ENDIF
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU = .TRUE.
CHI1 = W(2) ! CNA2SO4
CHI2 = ZERO ! CNH42S4
CHI3 = ZERO ! CNH4CL
FRNA = MAX (W(1)-2.D0*CHI1, ZERO)
CHI8 = MIN (FRNA, W(4)) ! CNANO3
CHI4 = W(3) ! NH3(g)
CHI5 = MAX (W(4)-CHI8, ZERO) ! HNO3(g)
CHI7 = MIN (MAX(FRNA-CHI8, ZERO), W(5)) ! CNACL
CHI6 = MAX (W(5)-CHI7, ZERO) ! HCL(g)
!
PSI6LO = TINY
PSI6HI = CHI6-TINY ! MIN(CHI6-TINY, CHI4)
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI6LO
Y1 = FUNCH3A (X1)
IF (ABS(Y1).LE.EPS .OR. CHI6.LE.TINY) GOTO 50
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI6HI-PSI6LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
Y2 = FUNCH3A (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION; IF ABS(Y2)<EPS SOLUTION IS ASSUMED
!
IF (ABS(Y2) .GT. EPS) Y2 = FUNCH3A (PSI6LO)
GOTO 50
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCH3A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCH3') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCH3A (X3)
!
! *** CALCULATE HSO4 SPECIATION AND RETURN *******************************
!
50 CONTINUE
IF (MOLAL(1).GT.TINY .AND. MOLAL(5).GT.TINY) THEN
CALL CALCHS4 (MOLAL(1), MOLAL(5), ZERO, DELTA)
MOLAL(1) = MOLAL(1) - DELTA ! H+ EFFECT
MOLAL(5) = MOLAL(5) - DELTA ! SO4 EFFECT
MOLAL(6) = DELTA ! HSO4 EFFECT
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCH3 ******************************************
!
END SUBROUTINE CALCH3
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCH3A
! *** CASE H3
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCH3A (X)
implicit none
REAL(KIND=8) X
REAL(KIND=8) FRNA, A9
REAL(KIND=8) AA, BB, CC, DD, SMIN, HI, OHI
REAL(KIND=8) DIAK, PSI31, PSI32, DELT
INTEGER ISLV
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
PSI6 = X
PSI1 = CHI1
PSI2 = ZERO
PSI3 = ZERO
PSI7 = CHI7
PSI8 = CHI8
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A1 = XK5 *(WATER/GAMA(2))**3.0
A4 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
A5 = XK4 *R*TEMP*(WATER/GAMA(10))**2.0
A6 = XK3 *R*TEMP*(WATER/GAMA(11))**2.0
A7 = XK8 *(WATER/GAMA(1))**2.0
A8 = XK9 *(WATER/GAMA(3))**2.0
A9 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
!
! CALCULATE DISSOCIATION QUANTITIES
!
PSI5 = CHI5*(PSI6+PSI7) - A6/A5*PSI8*(CHI6-PSI6-PSI3)
PSI5 = PSI5/(A6/A5*(CHI6-PSI6-PSI3) + PSI6 + PSI7)
PSI5 = MAX(PSI5, TINY)
!
IF (W(3).GT.TINY .AND. WATER.GT.TINY) THEN ! First try 3rd order soln
BB =-(CHI4 + PSI6 + PSI5 + 1.d0/A4)
CC = CHI4*(PSI5+PSI6)
DD = BB*BB-4.d0*CC
PSI4 =0.5d0*(-BB - SQRT(DD))
PSI4 = MIN(PSI4,CHI4)
ELSE
PSI4 = TINY
ENDIF
!
IF (CHI7.GT.TINY .AND. WATER.GT.TINY) THEN ! NACL DISSOLUTION
DIAK = (PSI8-PSI6)**2.D0 + 4.D0*A7
PSI7 = 0.5D0*( -(PSI8+PSI6) + SQRT(DIAK) )
PSI7 = MAX(MIN(PSI7, CHI7), ZERO)
ENDIF
!
IF (CHI1.GT.TINY .AND. WATER.GT.TINY) THEN ! NA2SO4 DISSOLUTION
AA = PSI7+PSI8
BB = AA*AA
CC =-A1/4.D0
CALL POLY3 (AA, BB, CC, PSI1, ISLV)
IF (ISLV.EQ.0) THEN
PSI1 = MIN (PSI1, CHI1)
ELSE
PSI1 = ZERO
ENDIF
ENDIF
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL (2) = PSI8 + PSI7 + 2.D0*PSI1 ! NAI
MOLAL (3) = PSI4 ! NH4I
MOLAL (4) = PSI6 + PSI7 ! CLI
MOLAL (5) = PSI2 + PSI1 ! SO4I
MOLAL (6) = ZERO
MOLAL (7) = PSI5 + PSI8 ! NO3I
!
SMIN = 2.d0*MOLAL(5)+MOLAL(7)+MOLAL(4)-MOLAL(2)-MOLAL(3)
CALL CALCPH (SMIN, HI, OHI)
MOLAL (1) = HI
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
GNH3 = MAX(CHI4 - PSI4, TINY)
GHNO3 = MAX(CHI5 - PSI5, TINY)
GHCL = MAX(CHI6 - PSI6, TINY)
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNACL = MAX(CHI7 - PSI7, ZERO)
CNANO3 = MAX(CHI8 - PSI8, ZERO)
CNA2SO4 = MAX(CHI1 - PSI1, ZERO)
!
! *** NH4Cl(s) calculations
!
A3 = XK6 /(R*TEMP*R*TEMP)
DELT = MIN(GNH3, GHCL)
BB = -(GNH3+GHCL)
CC = GNH3*GHCL-A3
DD = BB*BB - 4.D0*CC
PSI31 = 0.5D0*(-BB + SQRT(DD))
PSI32 = 0.5D0*(-BB - SQRT(DD))
IF (DELT-PSI31.GT.ZERO .AND. PSI31.GT.ZERO) THEN
PSI3 = PSI31
ELSEIF (DELT-PSI32.GT.ZERO .AND. PSI32.GT.ZERO) THEN
PSI3 = PSI32
ELSE
PSI3 = ZERO
ENDIF
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
GNH3 = MAX(GNH3 - PSI3, TINY)
GHCL = MAX(GHCL - PSI3, TINY)
CNH4CL = PSI3
!
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE FUNCTION VALUE FOR OUTER LOOP ***************************
!
20 FUNCH3A = MOLAL(3)*MOLAL(4)/GHCL/GNH3/A6/A4 - ONE
!
RETURN
!
! *** END OF FUNCTION FUNCH3A *******************************************
!
END FUNCTION FUNCH3A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCH2
! *** CASE H2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : NH4Cl, NA2SO4, NANO3, NACL
!
! THERE ARE THREE REGIMES IN THIS CASE:
! 1. NH4NO3(s) POSSIBLE. LIQUID & SOLID AEROSOL (SUBROUTINE CALCH2A)
! 2. NH4NO3(s) NOT POSSIBLE, AND RH < MDRH. SOLID AEROSOL ONLY
! 3. NH4NO3(s) NOT POSSIBLE, AND RH >= MDRH. (MDRH REGION)
!
! REGIMES 2. AND 3. ARE CONSIDERED TO BE THE SAME AS CASES H1A, H2B
! RESPECTIVELY (BECAUSE MDRH POINTS COINCIDE).
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCH2
implicit none
! EXTERNAL CALCH1A, CALCH3
!
! *** REGIME DEPENDS ON THE EXISTANCE OF NITRATES ***********************
!
IF (W(4).GT.TINY) THEN ! NO3 EXISTS, WATER POSSIBLE
SCASE = 'H2 ; SUBCASE 1'
CALL CALCH2A
SCASE = 'H2 ; SUBCASE 1'
ELSE ! NO3 NON EXISTANT, WATER NOT POSSIBLE
SCASE = 'H2 ; SUBCASE 1'
CALL CALCH1A
SCASE = 'H2 ; SUBCASE 1'
ENDIF
!
IF (WATER.LE.TINY .AND. RH.LT.DRMH2) THEN ! DRY AEROSOL
SCASE = 'H2 ; SUBCASE 2'
!
ELSEIF (WATER.LE.TINY .AND. RH.GE.DRMH2) THEN ! MDRH OF H2
SCASE = 'H2 ; SUBCASE 3'
CALL CALCMDRH (RH, DRMH2, DRNANO3, CALCH1A, CALCH3)
SCASE = 'H2 ; SUBCASE 3'
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCH2 ******************************************
!
END SUBROUTINE CALCH2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCH2A
! *** CASE H2 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCH2A
implicit none
REAL(KIND=8) PSI6LO,PSI6HI ,X1, X2, X3, Y1, Y2, Y3, DX, DEL
REAL(KIND=8) FRNA, DELTA
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU = .TRUE.
CHI1 = W(2) ! CNA2SO4
CHI2 = ZERO ! CNH42S4
CHI3 = ZERO ! CNH4CL
FRNA = MAX (W(1)-2.D0*CHI1, ZERO)
CHI8 = MIN (FRNA, W(4)) ! CNANO3
CHI4 = W(3) ! NH3(g)
CHI5 = MAX (W(4)-CHI8, ZERO) ! HNO3(g)
CHI7 = MIN (MAX(FRNA-CHI8, ZERO), W(5)) ! CNACL
CHI6 = MAX (W(5)-CHI7, ZERO) ! HCL(g)
!
PSI6LO = TINY
PSI6HI = CHI6-TINY ! MIN(CHI6-TINY, CHI4)
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI6LO
Y1 = FUNCH2A (X1)
IF (ABS(Y1).LE.EPS .OR. CHI6.LE.TINY) GOTO 50
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI6HI-PSI6LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1+DX
Y2 = FUNCH2A (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** NO SUBDIVISION WITH SOLUTION; IF ABS(Y2)<EPS SOLUTION IS ASSUMED
!
IF (Y2 .GT. EPS) Y2 = FUNCH2A (PSI6LO)
GOTO 50
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCH2A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCH2A') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCH2A (X3)
!
! *** CALCULATE HSO4 SPECIATION AND RETURN *******************************
!
50 CONTINUE
IF (MOLAL(1).GT.TINY .AND. MOLAL(5).GT.TINY) THEN
CALL CALCHS4 (MOLAL(1), MOLAL(5), ZERO, DELTA)
MOLAL(1) = MOLAL(1) - DELTA ! H+ EFFECT
MOLAL(5) = MOLAL(5) - DELTA ! SO4 EFFECT
MOLAL(6) = DELTA ! HSO4 EFFECT
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCH2A ******************************************
!
END SUBROUTINE CALCH2A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCH2A
! *** CASE H2 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCH2A (X)
implicit none
REAL(KIND=8) X
REAL(KIND=8) A9, A64, DIAK, PSI31, PSI32, DELT, CLFR
REAL(KIND=8) ALF, BET, GAM, RTSQ, THETA1, THETA2
REAL(KIND=8) AA, BB, CC, DD, SMIN, HI, OHI
INTEGER ISLV
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
PSI6 = X
PSI1 = CHI1
PSI2 = ZERO
PSI3 = ZERO
PSI7 = CHI7
PSI8 = CHI8
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A1 = XK5 *(WATER/GAMA(2))**3.0
A4 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0
A5 = XK4 *R*TEMP*(WATER/GAMA(10))**2.0
A6 = XK3 *R*TEMP*(WATER/GAMA(11))**2.0
A7 = XK8 *(WATER/GAMA(1))**2.0
A8 = XK9 *(WATER/GAMA(3))**2.0
A64 = (XK3*XK2/XKW)*(GAMA(10)/GAMA(5)/GAMA(11))**2.0
A64 = A64*(R*TEMP*WATER)**2.0
A9 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
!
! CALCULATE DISSOCIATION QUANTITIES
!
PSI5 = CHI5*(PSI6+PSI7) - A6/A5*PSI8*(CHI6-PSI6-PSI3)
PSI5 = PSI5/(A6/A5*(CHI6-PSI6-PSI3) + PSI6 + PSI7)
PSI5 = MAX(PSI5, TINY)
!
IF (W(3).GT.TINY .AND. WATER.GT.TINY) THEN ! First try 3rd order soln
BB =-(CHI4 + PSI6 + PSI5 + 1.d0/A4)
CC = CHI4*(PSI5+PSI6)
DD = BB*BB-4.d0*CC
PSI4 =0.5d0*(-BB - SQRT(DD))
PSI4 = MIN(PSI4,CHI4)
ELSE
PSI4 = TINY
ENDIF
!
IF (CHI7.GT.TINY .AND. WATER.GT.TINY) THEN ! NACL DISSOLUTION
DIAK = (PSI8-PSI6)**2.D0 + 4.D0*A7
PSI7 = 0.5D0*( -(PSI8+PSI6) + SQRT(DIAK) )
PSI7 = MAX(MIN(PSI7, CHI7), ZERO)
ENDIF
!
IF (CHI8.GT.TINY .AND. WATER.GT.TINY) THEN ! NANO3 DISSOLUTION
DIAK = (PSI7-PSI5)**2.D0 + 4.D0*A8
PSI8 = 0.5D0*( -(PSI7+PSI5) + SQRT(DIAK) )
PSI8 = MAX(MIN(PSI8, CHI8), ZERO)
ENDIF
!
IF (CHI1.GT.TINY .AND. WATER.GT.TINY) THEN ! NA2SO4 DISSOLUTION
AA = PSI7+PSI8
BB = AA*AA
CC =-A1/4.D0
CALL POLY3 (AA, BB, CC, PSI1, ISLV)
IF (ISLV.EQ.0) THEN
PSI1 = MIN (PSI1, CHI1)
ELSE
PSI1 = ZERO
ENDIF
ENDIF
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL (2) = PSI8 + PSI7 + 2.D0*PSI1 ! NAI
MOLAL (3) = PSI4 ! NH4I
MOLAL (4) = PSI6 + PSI7 ! CLI
MOLAL (5) = PSI2 + PSI1 ! SO4I
MOLAL (6) = ZERO ! HSO4I
MOLAL (7) = PSI5 + PSI8 ! NO3I
!
SMIN = 2.d0*MOLAL(5)+MOLAL(7)+MOLAL(4)-MOLAL(2)-MOLAL(3)
CALL CALCPH (SMIN, HI, OHI)
MOLAL (1) = HI
!
GNH3 = MAX(CHI4 - PSI4, TINY)
GHNO3 = MAX(CHI5 - PSI5, TINY)
GHCL = MAX(CHI6 - PSI6, TINY)
!
CNH42S4 = ZERO
CNH4NO3 = ZERO
CNACL = MAX(CHI7 - PSI7, ZERO)
CNANO3 = MAX(CHI8 - PSI8, ZERO)
CNA2SO4 = MAX(CHI1 - PSI1, ZERO)
!
! *** NH4Cl(s) calculations
!
A3 = XK6 /(R*TEMP*R*TEMP)
DELT = MIN(GNH3, GHCL)
BB = -(GNH3+GHCL)
CC = GNH3*GHCL-A3
DD = BB*BB - 4.D0*CC
PSI31 = 0.5D0*(-BB + SQRT(DD))
PSI32 = 0.5D0*(-BB - SQRT(DD))
IF (DELT-PSI31.GT.ZERO .AND. PSI31.GT.ZERO) THEN
PSI3 = PSI31
ELSEIF (DELT-PSI32.GT.ZERO .AND. PSI32.GT.ZERO) THEN
PSI3 = PSI32
ELSE
PSI3 = ZERO
ENDIF
!
! *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
!
GNH3 = MAX(GNH3 - PSI3, TINY)
GHCL = MAX(GHCL - PSI3, TINY)
CNH4CL = PSI3
!
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE FUNCTION VALUE FOR OUTER LOOP ***************************
!
20 FUNCH2A = MOLAL(3)*MOLAL(4)/GHCL/GNH3/A64 - ONE
!
RETURN
!
! *** END OF FUNCTION FUNCH2A *******************************************
!
END FUNCTION FUNCH2A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCH1
! *** CASE H1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NA2SO4
!
! THERE ARE TWO POSSIBLE REGIMES HERE, DEPENDING ON RELATIVE HUMIDITY:
! 1. WHEN RH >= MDRH ; LIQUID PHASE POSSIBLE (MDRH REGION)
! 2. WHEN RH < MDRH ; ONLY SOLID PHASE POSSIBLE (SUBROUTINE CALCH1A)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCH1
implicit none
! EXTERNAL CALCH1A, CALCH2A
!
! *** REGIME DEPENDS UPON THE AMBIENT RELATIVE HUMIDITY *****************
!
IF (RH.LT.DRMH1) THEN
SCASE = 'H1 ; SUBCASE 1'
CALL CALCH1A ! SOLID PHASE ONLY POSSIBLE
SCASE = 'H1 ; SUBCASE 1'
ELSE
SCASE = 'H1 ; SUBCASE 2' ! LIQUID & SOLID PHASE POSSIBLE
CALL CALCMDRH (RH, DRMH1, DRNH4NO3, CALCH1A, CALCH2A)
SCASE = 'H1 ; SUBCASE 2'
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCH1 ******************************************
!
END SUBROUTINE CALCH1
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCH1A
! *** CASE H1 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NANO3, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCH1A
implicit none
REAL(KIND=8) LAMDA1, LAMDA2, KAPA, KAPA1, KAPA2, NAFR,NO3FR, CLFR
REAL(KIND=8) ALF, BET, GAM, RTSQ, THETA1, THETA2
REAL(KIND=8) BB, CC, DD, SQDD, DD1, DD2, SQDD1, SQDD2
!
! *** CALCULATE NON VOLATILE SOLIDS ***********************************
!
CNA2SO4 = W(2)
CNH42S4 = ZERO
NAFR = MAX (W(1)-2*CNA2SO4, ZERO)
CNANO3 = MIN (NAFR, W(4))
NO3FR = MAX (W(4)-CNANO3, ZERO)
CNACL = MIN (MAX(NAFR-CNANO3, ZERO), W(5))
CLFR = MAX (W(5)-CNACL, ZERO)
!
! *** CALCULATE VOLATILE SPECIES **************************************
!
ALF = W(3) ! FREE NH3
BET = CLFR ! FREE CL
GAM = NO3FR ! FREE NO3
!
RTSQ = R*TEMP*R*TEMP
A1 = XK6/RTSQ
A2 = XK10/RTSQ
!
THETA1 = GAM - BET*(A2/A1)
THETA2 = A2/A1
!
! QUADRATIC EQUATION SOLUTION
!
BB = (THETA1-ALF-BET*(ONE+THETA2))/(ONE+THETA2)
CC = (ALF*BET-A1-BET*THETA1)/(ONE+THETA2)
DD = BB*BB - 4.0D0*CC
IF (DD.LT.ZERO) GOTO 100 ! Solve each reaction seperately
!
! TWO ROOTS FOR KAPA, CHECK AND SEE IF ANY VALID
!
SQDD = SQRT(DD)
KAPA1 = 0.5D0*(-BB+SQDD)
KAPA2 = 0.5D0*(-BB-SQDD)
LAMDA1 = THETA1 + THETA2*KAPA1
LAMDA2 = THETA1 + THETA2*KAPA2
!
IF (KAPA1.GE.ZERO .AND. LAMDA1.GE.ZERO) THEN
IF (ALF-KAPA1-LAMDA1.GE.ZERO .AND.&
BET-KAPA1.GE.ZERO .AND. GAM-LAMDA1.GE.ZERO) THEN
KAPA = KAPA1
LAMDA= LAMDA1
GOTO 200
ENDIF
ENDIF
!
IF (KAPA2.GE.ZERO .AND. LAMDA2.GE.ZERO) THEN
IF (ALF-KAPA2-LAMDA2.GE.ZERO .AND. &
BET-KAPA2.GE.ZERO .AND. GAM-LAMDA2.GE.ZERO) THEN
KAPA = KAPA2
LAMDA= LAMDA2
GOTO 200
ENDIF
ENDIF
!
! SEPERATE SOLUTION OF NH4CL & NH4NO3 EQUILIBRIA
!
100 KAPA = ZERO
LAMDA = ZERO
DD1 = (ALF+BET)*(ALF+BET) - 4.0D0*(ALF*BET-A1)
DD2 = (ALF+GAM)*(ALF+GAM) - 4.0D0*(ALF*GAM-A2)
!
! NH4CL EQUILIBRIUM
!
IF (DD1.GE.ZERO) THEN
SQDD1 = SQRT(DD1)
KAPA1 = 0.5D0*(ALF+BET + SQDD1)
KAPA2 = 0.5D0*(ALF+BET - SQDD1)
!
IF (KAPA1.GE.ZERO .AND. KAPA1.LE.MIN(ALF,BET)) THEN
KAPA = KAPA1
ELSE IF (KAPA2.GE.ZERO .AND. KAPA2.LE.MIN(ALF,BET)) THEN
KAPA = KAPA2
ELSE
KAPA = ZERO
ENDIF
ENDIF
!
! NH4NO3 EQUILIBRIUM
!
IF (DD2.GE.ZERO) THEN
SQDD2 = SQRT(DD2)
LAMDA1= 0.5D0*(ALF+GAM + SQDD2)
LAMDA2= 0.5D0*(ALF+GAM - SQDD2)
!
IF (LAMDA1.GE.ZERO .AND. LAMDA1.LE.MIN(ALF,GAM)) THEN
LAMDA = LAMDA1
ELSE IF (LAMDA2.GE.ZERO .AND. LAMDA2.LE.MIN(ALF,GAM)) THEN
LAMDA = LAMDA2
ELSE
LAMDA = ZERO
ENDIF
ENDIF
!
! IF BOTH KAPA, LAMDA ARE > 0, THEN APPLY EXISTANCE CRITERION
!
IF (KAPA.GT.ZERO .AND. LAMDA.GT.ZERO) THEN
IF (BET .LT. LAMDA/THETA1) THEN
KAPA = ZERO
ELSE
LAMDA= ZERO
ENDIF
ENDIF
!
! *** CALCULATE COMPOSITION OF VOLATILE SPECIES ***********************
!
200 CONTINUE
CNH4NO3 = LAMDA
CNH4CL = KAPA
!
GNH3 = ALF - KAPA - LAMDA
GHNO3 = GAM - LAMDA
GHCL = BET - KAPA
!
RETURN
!
! *** END OF SUBROUTINE CALCH1A *****************************************
!
END SUBROUTINE CALCH1A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCI6
! *** CASE I6
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCI6
implicit none
REAL(KIND=8) BB, CC, DD
INTEGER I
!
! *** FIND DRY COMPOSITION **********************************************
!
CALL CALCI1A
!
! *** SETUP PARAMETERS ************************************************
!
CHI1 = CNH4HS4 ! Save from CALCI1 run
CHI2 = CLC
CHI3 = CNAHSO4
CHI4 = CNA2SO4
CHI5 = CNH42S4
!
PSI1 = CNH4HS4 ! ASSIGN INITIAL PSI's
PSI2 = CLC
PSI3 = CNAHSO4
PSI4 = CNA2SO4
PSI5 = CNH42S4
!
CALAOU = .TRUE. ! Outer loop activity calculation flag
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A6 = XK1 *WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
!
! CALCULATE DISSOCIATION QUANTITIES
!
BB = PSI2 + PSI4 + PSI5 + A6 ! PSI6
CC =-A6*(PSI2 + PSI3 + PSI1)
DD = BB*BB - 4.D0*CC
PSI6 = 0.5D0*(-BB + SQRT(DD))
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL (1) = PSI6 ! HI
MOLAL (2) = 2.D0*PSI4 + PSI3 ! NAI
MOLAL (3) = 3.D0*PSI2 + 2.D0*PSI5 + PSI1 ! NH4I
MOLAL (5) = PSI2 + PSI4 + PSI5 + PSI6 ! SO4I
MOLAL (6) = PSI2 + PSI3 + PSI1 - PSI6 ! HSO4I
CLC = ZERO
CNAHSO4 = ZERO
CNA2SO4 = CHI4 - PSI4
CNH42S4 = ZERO
CNH4HS4 = ZERO
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
20 RETURN
!
! *** END OF SUBROUTINE CALCI6 *****************************************
!
END SUBROUTINE CALCI6
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCI5
! *** CASE I5
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCI5
implicit none
REAL(KIND=8) X1, X2, X3, Y1, Y2, Y3
REAL(KIND=8) PSI4LO, PSI4HI, YLO, YHI, DX
INTEGER I
!
! *** FIND DRY COMPOSITION **********************************************
!
CALL CALCI1A
!
! *** SETUP PARAMETERS ************************************************
!
CHI1 = CNH4HS4 ! Save from CALCI1 run
CHI2 = CLC
CHI3 = CNAHSO4
CHI4 = CNA2SO4
CHI5 = CNH42S4
!
PSI1 = CNH4HS4 ! ASSIGN INITIAL PSI's
PSI2 = CLC
PSI3 = CNAHSO4
PSI4 = ZERO
PSI5 = CNH42S4
!
CALAOU =.TRUE. ! Outer loop activity calculation flag
PSI4LO = ZERO ! Low limit
PSI4HI = CHI4 ! High limit
!
! *** IF NA2SO4(S) =0, CALL FUNCI5B FOR Y4=0 ***************************
!
IF (CHI4.LE.TINY) THEN
Y1 = FUNCI5A (ZERO)
GOTO 50
ENDIF
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI4HI
Y1 = FUNCI5A (X1)
YHI= Y1 ! Save Y-value at HI position
!
! *** YHI < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH NA2SO4 **
!
IF (ABS(Y1).LE.EPS .OR. YHI.LT.ZERO) GOTO 50
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI4HI-PSI4LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1-DX
Y2 = FUNCI5A (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH NH4CL
!
YLO= Y1 ! Save Y-value at Hi position
IF (YLO.GT.ZERO .AND. YHI.GT.ZERO) THEN
Y3 = FUNCI5A (ZERO)
GOTO 50
ELSE IF (ABS(Y2) .LT. EPS) THEN ! X2 IS A SOLUTION
GOTO 50
ELSE
CALL PUSHERR (0001, 'CALCI5') ! WARNING ERROR: NO SOLUTION
GOTO 50
ENDIF
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCI5A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCI5') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCI5A (X3)
!
50 RETURN
! *** END OF SUBROUTINE CALCI5 *****************************************
!
END SUBROUTINE CALCI5
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCI5A
! *** CASE I5
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCI5A (P4)
implicit none
REAL(KIND=8) P4
REAL(KIND=8) BB, CC, DD
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
PSI4 = P4 ! PSI3 already assigned in FUNCI5A
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A4 = XK5 *(WATER/GAMA(2))**3.0
A5 = XK7 *(WATER/GAMA(4))**3.0
A6 = XK1 *WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
!
! CALCULATE DISSOCIATION QUANTITIES
!
BB = PSI2 + PSI4 + PSI5 + A6 ! PSI6
CC =-A6*(PSI2 + PSI3 + PSI1)
DD = BB*BB - 4.D0*CC
PSI6 = 0.5D0*(-BB + SQRT(DD))
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL (1) = PSI6 ! HI
MOLAL (2) = 2.D0*PSI4 + PSI3 ! NAI
MOLAL (3) = 3.D0*PSI2 + 2.D0*PSI5 + PSI1 ! NH4I
MOLAL (5) = PSI2 + PSI4 + PSI5 + PSI6 ! SO4I
MOLAL (6) = PSI2 + PSI3 + PSI1 - PSI6 ! HSO4I
CLC = ZERO
CNAHSO4 = ZERO
CNA2SO4 = CHI4 - PSI4
CNH42S4 = ZERO
CNH4HS4 = ZERO
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE OBJECTIVE FUNCTION ************************************
!
20 A4 = XK5 *(WATER/GAMA(2))**3.0
FUNCI5A= MOLAL(5)*MOLAL(2)*MOLAL(2)/A4 - ONE
RETURN
!
! *** END OF FUNCTION FUNCI5A ********************************************
!
END FUNCTION FUNCI5A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCI4
! *** CASE I4
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCI4
implicit none
REAL(KIND=8) X1, X2, X3, Y1, Y2, Y3
REAL(KIND=8) PSI4LO, PSI4HI, YLO, YHI, DX, P4, YY, DELTA
INTEGER I
!
! *** FIND DRY COMPOSITION **********************************************
!
CALL CALCI1A
!
! *** SETUP PARAMETERS ************************************************
!
CHI1 = CNH4HS4 ! Save from CALCI1 run
CHI2 = CLC
CHI3 = CNAHSO4
CHI4 = CNA2SO4
CHI5 = CNH42S4
!
PSI1 = CNH4HS4 ! ASSIGN INITIAL PSI's
PSI2 = CLC
PSI3 = CNAHSO4
PSI4 = ZERO
PSI5 = ZERO
!
CALAOU = .TRUE. ! Outer loop activity calculation flag
PSI4LO = ZERO ! Low limit
PSI4HI = CHI4 ! High limit
!
! *** IF NA2SO4(S) =0, CALL FUNCI4B FOR Y4=0 ***************************
!
IF (CHI4.LE.TINY) THEN
Y1 = FUNCI4A (ZERO)
GOTO 50
ENDIF
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI4HI
Y1 = FUNCI4A (X1)
YHI= Y1 ! Save Y-value at HI position
!
! *** YHI < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH NA2SO4 **
!
IF (ABS(Y1).LE.EPS .OR. YHI.LT.ZERO) GOTO 50
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI4HI-PSI4LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1-DX
Y2 = FUNCI4A (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH NH4CL
!
YLO= Y1 ! Save Y-value at Hi position
IF (YLO.GT.ZERO .AND. YHI.GT.ZERO) THEN
Y3 = FUNCI4A (ZERO)
GOTO 50
ELSE IF (ABS(Y2) .LT. EPS) THEN ! X2 IS A SOLUTION
GOTO 50
ELSE
CALL PUSHERR (0001, 'CALCI4') ! WARNING ERROR: NO SOLUTION
GOTO 50
ENDIF
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCI4A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCI4') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCI4A (X3)
!
50 RETURN
! *** END OF SUBROUTINE CALCI4 *****************************************
!
END SUBROUTINE CALCI4
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCI4A
! *** CASE I4
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCI4A (P4)
implicit none
REAL(KIND=8) BB, CC, DD
REAL(KIND=8) P4
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
PSI4 = P4 ! PSI3 already assigned in FUNCI4A
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A4 = XK5 *(WATER/GAMA(2))**3.0
A5 = XK7 *(WATER/GAMA(4))**3.0
A6 = XK1 *WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
A7 = SQRT(A4/A5)
!
! CALCULATE DISSOCIATION QUANTITIES
!
BB = PSI2 + PSI4 + PSI5 + A6 ! PSI6
CC =-A6*(PSI2 + PSI3 + PSI1)
DD = BB*BB - 4.D0*CC
PSI6 = 0.5D0*(-BB + SQRT(DD))
!
PSI5 = (PSI3 + 2.D0*PSI4 - A7*(3.D0*PSI2 + PSI1))/2.D0/A7
PSI5 = MIN (PSI5, CHI5)
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL (1) = PSI6 ! HI
MOLAL (2) = 2.D0*PSI4 + PSI3 ! NAI
MOLAL (3) = 3.D0*PSI2 + 2.D0*PSI5 + PSI1 ! NH4I
MOLAL (5) = PSI2 + PSI4 + PSI5 + PSI6 ! SO4I
MOLAL (6) = PSI2 + PSI3 + PSI1 - PSI6 ! HSO4I
CLC = ZERO
CNAHSO4 = ZERO
CNA2SO4 = CHI4 - PSI4
CNH42S4 = CHI5 - PSI5
CNH4HS4 = ZERO
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE OBJECTIVE FUNCTION ************************************
!
20 A4 = XK5 *(WATER/GAMA(2))**3.0
FUNCI4A= MOLAL(5)*MOLAL(2)*MOLAL(2)/A4 - ONE
RETURN
!
! *** END OF FUNCTION FUNCI4A ********************************************
!
END FUNCTION FUNCI4A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCI3
! *** CASE I3
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NA2SO4, NAHSO4, LC
!
! THERE ARE THREE REGIMES IN THIS CASE:
! 1.(NA,NH4)HSO4(s) POSSIBLE. LIQUID & SOLID AEROSOL (SUBROUTINE CALCI3A)
! 2.(NA,NH4)HSO4(s) NOT POSSIBLE, AND RH < MDRH. SOLID AEROSOL ONLY
! 3.(NA,NH4)HSO4(s) NOT POSSIBLE, AND RH >= MDRH. SOLID & LIQUID AEROSOL
!
! REGIMES 2. AND 3. ARE CONSIDERED TO BE THE SAME AS CASES I1A, I2B
! RESPECTIVELY
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCI3
implicit none
INTEGER I
! EXTERNAL CALCI1A, CALCI4
!
! *** FIND DRY COMPOSITION **********************************************
!
CALL CALCI1A
!
! *** REGIME DEPENDS UPON THE POSSIBLE SOLIDS & RH **********************
!
IF (CNH4HS4.GT.TINY .OR. CNAHSO4.GT.TINY) THEN
SCASE = 'I3 ; SUBCASE 1'
CALL CALCI3A ! FULL SOLUTION
SCASE = 'I3 ; SUBCASE 1'
ENDIF
!
IF (WATER.LE.TINY) THEN
IF (RH.LT.DRMI3) THEN ! SOLID SOLUTION
WATER = TINY
DO 10 I=1,NIONS
MOLAL(I) = ZERO
10 CONTINUE
CALL CALCI1A
SCASE = 'I3 ; SUBCASE 2'
!
ELSEIF (RH.GE.DRMI3) THEN ! MDRH OF I3
SCASE = 'I3 ; SUBCASE 3'
CALL CALCMDRH (RH, DRMI3, DRLC, CALCI1A, CALCI4)
SCASE = 'I3 ; SUBCASE 3'
ENDIF
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCI3 ******************************************
!
END SUBROUTINE CALCI3
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCI3A
! *** CASE I3 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NA2SO4, LC
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCI3A
implicit none
REAL(KIND=8) PSI2LO, PSI2HI
REAL(KIND=8) X1, X2, X3, Y1, Y2, Y3
REAL(KIND=8) YLO, YHI, DX
INTEGER I
!
! *** FIND DRY COMPOSITION **********************************************
!
CALL CALCI1A ! Needed when called from CALCMDRH
!
! *** SETUP PARAMETERS ************************************************
!
CHI1 = CNH4HS4 ! Save from CALCI1 run
CHI2 = CLC
CHI3 = CNAHSO4
CHI4 = CNA2SO4
CHI5 = CNH42S4
!
PSI1 = CNH4HS4 ! ASSIGN INITIAL PSI's
PSI2 = ZERO
PSI3 = CNAHSO4
PSI4 = ZERO
PSI5 = ZERO
!
CALAOU = .TRUE. ! Outer loop activity calculation flag
PSI2LO = ZERO ! Low limit
PSI2HI = CHI2 ! High limit
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI2HI
Y1 = FUNCI3A (X1)
YHI= Y1 ! Save Y-value at HI position
!
! *** YHI < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH LC *********
!
IF (YHI.LT.EPS) GOTO 50
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI2HI-PSI2LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = MAX(X1-DX, PSI2LO)
Y2 = FUNCI3A (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH LC
!
IF (Y2.GT.EPS) Y2 = FUNCI3A (ZERO)
GOTO 50
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCI3A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCI3A') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCI3A (X3)
!
50 RETURN
! *** END OF SUBROUTINE CALCI3A *****************************************
!
END SUBROUTINE CALCI3A
!
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCI3A
! *** CASE I3 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NA2SO4, LC
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCI3A (P2)
implicit none
REAL(KIND=8) P2
REAL(KIND=8) X1, X2, X3, Y1, Y2, Y3
REAL(KIND=8) PSI4LO, PSI4HI, YLO, YHI, DX
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
PSI2 = P2 ! Save PSI2 in COMMON BLOCK
PSI4LO = ZERO ! Low limit for PSI4
PSI4HI = CHI4 ! High limit for PSI4
!
! *** IF NH3 =0, CALL FUNCI3B FOR Y4=0 ********************************
!
IF (CHI4.LE.TINY) THEN
FUNCI3A = FUNCI3B (ZERO)
GOTO 50
ENDIF
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI4HI
Y1 = FUNCI3B (X1)
IF (ABS(Y1).LE.EPS) GOTO 50
YHI= Y1 ! Save Y-value at HI position
!
! *** YHI < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH NA2SO4 *****
!
IF (YHI.LT.ZERO) GOTO 50
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI4HI-PSI4LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = MAX(X1-DX, PSI4LO)
Y2 = FUNCI3B (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH NA2SO4
!
IF (Y2.GT.EPS) Y2 = FUNCI3B (PSI4LO)
GOTO 50
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCI3B (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0004, 'FUNCI3A') ! WARNING ERROR: NO CONVERGENCE
!
! *** INNER LOOP CONVERGED **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCI3B (X3)
!
! *** CALCULATE FUNCTION VALUE FOR OUTER LOOP ***************************
!
50 A2 = XK13*(WATER/GAMA(13))**5.0
FUNCI3A = MOLAL(5)*MOLAL(6)*MOLAL(3)**3.D0/A2 - ONE
RETURN
!
! *** END OF FUNCTION FUNCI3A *******************************************
!
END FUNCTION FUNCI3A
!=======================================================================
!
! *** ISORROPIA CODE
! *** FUNCTION FUNCI3B
! *** CASE I3 ; SUBCASE 2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NA2SO4, LC
!
! SOLUTION IS SAVED IN COMMON BLOCK /CASE/
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCI3B (P4)
implicit none
REAL(KIND=8) P4
REAL(KIND=8) BB, CC, DD
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
PSI4 = P4
!
! *** SETUP PARAMETERS ************************************************
!
FRST = .TRUE.
CALAIN = .TRUE.
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A4 = XK5*(WATER/GAMA(2))**3.0
A5 = XK7*(WATER/GAMA(4))**3.0
A6 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
A7 = SQRT(A4/A5)
!
! CALCULATE DISSOCIATION QUANTITIES
!
BB = PSI2 + PSI4 + PSI5 + A6 ! PSI6
CC =-A6*(PSI2 + PSI3 + PSI1)
DD = BB*BB - 4.D0*CC
PSI6 = 0.5D0*(-BB + SQRT(DD))
!
PSI5 = (PSI3 + 2.D0*PSI4 - A7*(3.D0*PSI2 + PSI1))/2.D0/A7
PSI5 = MIN (PSI5, CHI5)
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL(1) = PSI6 ! HI
MOLAL(2) = 2.D0*PSI4 + PSI3 ! NAI
MOLAL(3) = 3.D0*PSI2 + 2.D0*PSI5 + PSI1 ! NH4I
MOLAL(5) = PSI2 + PSI4 + PSI5 + PSI6 ! SO4I
MOLAL(6) = MAX(PSI2 + PSI3 + PSI1 - PSI6, TINY) ! HSO4I
CLC = MAX(CHI2 - PSI2, ZERO)
CNAHSO4 = ZERO
CNA2SO4 = MAX(CHI4 - PSI4, ZERO)
CNH42S4 = MAX(CHI5 - PSI5, ZERO)
CNH4HS4 = ZERO
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE OBJECTIVE FUNCTION ************************************
!
20 A4 = XK5 *(WATER/GAMA(2))**3.0
FUNCI3B= MOLAL(5)*MOLAL(2)*MOLAL(2)/A4 - ONE
RETURN
!
! *** END OF FUNCTION FUNCI3B ********************************************
!
END FUNCTION FUNCI3B
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCI2
! *** CASE I2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NA2SO4, NAHSO4, LC
!
! THERE ARE THREE REGIMES IN THIS CASE:
! 1. NH4HSO4(s) POSSIBLE. LIQUID & SOLID AEROSOL (SUBROUTINE CALCI2A)
! 2. NH4HSO4(s) NOT POSSIBLE, AND RH < MDRH. SOLID AEROSOL ONLY
! 3. NH4HSO4(s) NOT POSSIBLE, AND RH >= MDRH. SOLID & LIQUID AEROSOL
!
! REGIMES 2. AND 3. ARE CONSIDERED TO BE THE SAME AS CASES I1A, I2B
! RESPECTIVELY
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCI2
implicit none
INTEGER I
! EXTERNAL CALCI1A, CALCI3A
!
! *** FIND DRY COMPOSITION **********************************************
!
CALL CALCI1A
!
! *** REGIME DEPENDS UPON THE POSSIBLE SOLIDS & RH **********************
!
IF (CNH4HS4.GT.TINY) THEN
SCASE = 'I2 ; SUBCASE 1'
CALL CALCI2A
SCASE = 'I2 ; SUBCASE 1'
ENDIF
!
IF (WATER.LE.TINY) THEN
IF (RH.LT.DRMI2) THEN ! SOLID SOLUTION ONLY
WATER = TINY
DO 10 I=1,NIONS
MOLAL(I) = ZERO
10 CONTINUE
CALL CALCI1A
SCASE = 'I2 ; SUBCASE 2'
!
ELSEIF (RH.GE.DRMI2) THEN ! MDRH OF I2
SCASE = 'I2 ; SUBCASE 3'
CALL CALCMDRH (RH, DRMI2, DRNAHSO4, CALCI1A, CALCI3A)
SCASE = 'I2 ; SUBCASE 3'
ENDIF
ENDIF
!
RETURN
!
! *** END OF SUBROUTINE CALCI2 ******************************************
!
END SUBROUTINE CALCI2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCI2A
! *** CASE I2 ; SUBCASE A
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NA2SO4, NAHSO4, LC
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCI2A
implicit none
REAL(KIND=8) X1, X2, X3, Y1, Y2, Y3
REAL(KIND=8) PSI2LO, PSI2HI, YLO, YHI, DX
INTEGER I
!
! *** FIND DRY COMPOSITION **********************************************
!
CALL CALCI1A ! Needed when called from CALCMDRH
!
! *** SETUP PARAMETERS ************************************************
!
CHI1 = CNH4HS4 ! Save from CALCI1 run
CHI2 = CLC
CHI3 = CNAHSO4
CHI4 = CNA2SO4
CHI5 = CNH42S4
!
PSI1 = CNH4HS4 ! ASSIGN INITIAL PSI's
PSI2 = ZERO
PSI3 = ZERO
PSI4 = ZERO
PSI5 = ZERO
!
CALAOU = .TRUE. ! Outer loop activity calculation flag
PSI2LO = ZERO ! Low limit
PSI2HI = CHI2 ! High limit
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI2HI
Y1 = FUNCI2A (X1)
YHI= Y1 ! Save Y-value at HI position
!
! *** YHI < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH LC *********
!
IF (YHI.LT.EPS) GOTO 50
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI2HI-PSI2LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = MAX(X1-DX, PSI2LO)
Y2 = FUNCI2A (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH LC
!
IF (Y2.GT.EPS) Y2 = FUNCI3A (ZERO)
GOTO 50
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCI2A (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCI2A') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCI2A (X3)
!
50 RETURN
! *** END OF SUBROUTINE CALCI2A *****************************************
!
END SUBROUTINE CALCI2A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCI2A
! *** CASE I2 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID & LIQUID AEROSOL POSSIBLE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NA2SO4, NAHSO4, LC
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCI2A (P2)
implicit none
REAL(KIND=8) P2
REAL(KIND=8) AA, BB, CC, DD
INTEGER ISLV
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
FRST = .TRUE.
CALAIN = .TRUE.
PSI2 = P2 ! Save PSI2 in COMMON BLOCK
PSI3 = CHI3
PSI4 = CHI4
PSI5 = CHI5
PSI6 = ZERO
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A3 = XK11*(WATER/GAMA(12))**2.0
A4 = XK5 *(WATER/GAMA(2))**3.0
A5 = XK7 *(WATER/GAMA(4))**3.0
A6 = XK1 *WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.
A7 = SQRT(A4/A5)
!
! CALCULATE DISSOCIATION QUANTITIES
!
IF (CHI5.GT.TINY .AND. WATER.GT.TINY) THEN
PSI5 = (PSI3 + 2.D0*PSI4 - A7*(3.D0*PSI2 + PSI1))/2.D0/A7
PSI5 = MAX(MIN (PSI5, CHI5), TINY)
ENDIF
!
IF (CHI4.GT.TINY .AND. WATER.GT.TINY) THEN
AA = PSI2+PSI5+PSI6+PSI3
BB = PSI3*AA
CC = 0.25D0*(PSI3*PSI3*(PSI2+PSI5+PSI6)-A4)
CALL POLY3 (AA, BB, CC, PSI4, ISLV)
IF (ISLV.EQ.0) THEN
PSI4 = MIN (PSI4, CHI4)
ELSE
PSI4 = ZERO
ENDIF
ENDIF
!
IF (CHI3.GT.TINY .AND. WATER.GT.TINY) THEN
AA = 2.D0*PSI4 + PSI2 + PSI1 - PSI6
BB = 2.D0*PSI4*(PSI2 + PSI1 - PSI6) - A3
CC = ZERO
CALL POLY3 (AA, BB, CC, PSI3, ISLV)
IF (ISLV.EQ.0) THEN
PSI3 = MIN (PSI3, CHI3)
ELSE
PSI3 = ZERO
ENDIF
ENDIF
!
BB = PSI2 + PSI4 + PSI5 + A6 ! PSI6
CC =-A6*(PSI2 + PSI3 + PSI1)
DD = BB*BB - 4.D0*CC
PSI6 = 0.5D0*(-BB + SQRT(DD))
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL (1) = PSI6 ! HI
MOLAL (2) = 2.D0*PSI4 + PSI3 ! NAI
MOLAL (3) = 3.D0*PSI2 + 2.D0*PSI5 + PSI1 ! NH4I
MOLAL (5) = PSI2 + PSI4 + PSI5 + PSI6 ! SO4I
MOLAL (6) = PSI2 + PSI3 + PSI1 - PSI6 ! HSO4I
CLC = CHI2 - PSI2
CNAHSO4 = CHI3 - PSI3
CNA2SO4 = CHI4 - PSI4
CNH42S4 = CHI5 - PSI5
CNH4HS4 = ZERO
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE FUNCTION VALUE FOR OUTER LOOP ***************************
!
20 A2 = XK13*(WATER/GAMA(13))**5.0
FUNCI2A = MOLAL(5)*MOLAL(6)*MOLAL(3)**3.D0/A2 - ONE
RETURN
!
! *** END OF FUNCTION FUNCI2A *******************************************
!
END FUNCTION FUNCI2A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCI1
! *** CASE I1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NA2SO4
!
! THERE ARE TWO POSSIBLE REGIMES HERE, DEPENDING ON RELATIVE HUMIDITY:
! 1. WHEN RH >= MDRH ; LIQUID PHASE POSSIBLE (MDRH REGION)
! 2. WHEN RH < MDRH ; ONLY SOLID PHASE POSSIBLE (SUBROUTINE CALCI1A)
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCI1
implicit none
! EXTERNAL CALCI1A, CALCI2A
!
! *** REGIME DEPENDS UPON THE AMBIENT RELATIVE HUMIDITY *****************
!
IF (RH.LT.DRMI1) THEN
SCASE = 'I1 ; SUBCASE 1'
CALL CALCI1A ! SOLID PHASE ONLY POSSIBLE
SCASE = 'I1 ; SUBCASE 1'
ELSE
SCASE = 'I1 ; SUBCASE 2' ! LIQUID & SOLID PHASE POSSIBLE
CALL CALCMDRH (RH, DRMI1, DRNH4HS4, CALCI1A, CALCI2A)
SCASE = 'I1 ; SUBCASE 2'
ENDIF
!
! *** AMMONIA IN GAS PHASE **********************************************
!
! CALL CALCNH3
!
RETURN
!
! *** END OF SUBROUTINE CALCI1 ******************************************
!
END SUBROUTINE CALCI1
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCI1A
! *** CASE I1 ; SUBCASE 1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, NO FREE ACID (1.0 <= SULRAT < 2.0)
! 2. SOLID AEROSOL ONLY
! 3. SOLIDS POSSIBLE : NH4HSO4, NAHSO4, (NH4)2SO4, NA2SO4, LC
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCI1A
implicit none
!
! *** CALCULATE NON VOLATILE SOLIDS ***********************************
!
CNA2SO4 = 0.5D0*W(1)
CNH4HS4 = ZERO
CNAHSO4 = ZERO
CNH42S4 = ZERO
FRSO4 = MAX(W(2)-CNA2SO4, ZERO)
!
CLC = MIN(W(3)/3.D0, FRSO4/2.D0)
FRSO4 = MAX(FRSO4-2.D0*CLC, ZERO)
FRNH4 = MAX(W(3)-3.D0*CLC, ZERO)
!
IF (FRSO4.LE.TINY) THEN
CLC = MAX(CLC - FRNH4, ZERO)
CNH42S4 = 2.D0*FRNH4
ELSEIF (FRNH4.LE.TINY) THEN
CNH4HS4 = 3.D0*MIN(FRSO4, CLC)
CLC = MAX(CLC-FRSO4, ZERO)
IF (CNA2SO4.GT.TINY) THEN
FRSO4 = MAX(FRSO4-CNH4HS4/3.D0, ZERO)
CNAHSO4 = 2.D0*FRSO4
CNA2SO4 = MAX(CNA2SO4-FRSO4, ZERO)
ENDIF
ENDIF
!
! *** CALCULATE GAS SPECIES *********************************************
!
GHNO3 = W(4)
GHCL = W(5)
GNH3 = ZERO
!
RETURN
!
! *** END OF SUBROUTINE CALCI1A *****************************************
!
END SUBROUTINE CALCI1A
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCJ3
! *** CASE J3
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, FREE ACID (SULRAT < 1.0)
! 2. THERE IS ONLY A LIQUID PHASE
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCJ3
implicit none
!
REAL(KIND=8) KAPA
REAL(KIND=8) BB, CC, DD
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU = .TRUE. ! Outer loop activity calculation flag
FRST = .TRUE.
CALAIN = .TRUE.
!
LAMDA = MAX(W(2) - W(3) - W(1), TINY) ! FREE H2SO4
CHI1 = W(1) ! NA TOTAL as NaHSO4
CHI2 = W(3) ! NH4 TOTAL as NH4HSO4
PSI1 = CHI1
PSI2 = CHI2 ! ALL NH4HSO4 DELIQUESCED
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A3 = XK1 *WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.0
!
! CALCULATE DISSOCIATION QUANTITIES
!
BB = A3+LAMDA ! KAPA
CC =-A3*(LAMDA + PSI1 + PSI2)
DD = BB*BB-4.D0*CC
KAPA = 0.5D0*(-BB+SQRT(DD))
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL (1) = LAMDA + KAPA ! HI
MOLAL (2) = PSI1 ! NAI
MOLAL (3) = PSI2 ! NH4I
MOLAL (4) = ZERO ! CLI
MOLAL (5) = KAPA ! SO4I
MOLAL (6) = LAMDA + PSI1 + PSI2 - KAPA ! HSO4I
MOLAL (7) = ZERO ! NO3I
!
CNAHSO4 = ZERO
CNH4HS4 = ZERO
!
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 50
ENDIF
10 CONTINUE
!
50 RETURN
!
! *** END OF SUBROUTINE CALCJ3 ******************************************
!
END SUBROUTINE CALCJ3
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCJ2
! *** CASE J2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, FREE ACID (SULRAT < 1.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : NAHSO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCJ2
implicit none
REAL(KIND=8) X1, X2, X3, Y1, Y2, Y3
REAL(KIND=8) PSI1LO, PSI1HI, YLO, YHI, DX
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU = .TRUE. ! Outer loop activity calculation flag
CHI1 = W(1) ! NA TOTAL
CHI2 = W(3) ! NH4 TOTAL
PSI1LO = TINY ! Low limit
PSI1HI = CHI1 ! High limit
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI1HI
Y1 = FUNCJ2 (X1)
YHI= Y1 ! Save Y-value at HI position
!
! *** YHI < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH NH42SO4 ****
!
IF (ABS(Y1).LE.EPS .OR. YHI.LT.ZERO) GOTO 50
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI1HI-PSI1LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1-DX
Y2 = FUNCJ2 (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH NH42SO4
!
YLO= Y1 ! Save Y-value at Hi position
IF (YLO.GT.ZERO .AND. YHI.GT.ZERO) THEN
Y3 = FUNCJ2 (ZERO)
GOTO 50
ELSE IF (ABS(Y2) .LT. EPS) THEN ! X2 IS A SOLUTION
GOTO 50
ELSE
CALL PUSHERR (0001, 'CALCJ2') ! WARNING ERROR: NO SOLUTION
GOTO 50
ENDIF
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCJ2 (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCJ2') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCJ2 (X3)
!
50 RETURN
!
! *** END OF SUBROUTINE CALCJ2 ******************************************
!
END SUBROUTINE CALCJ2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCJ2
! *** CASE J2
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, FREE ACID (SULRAT < 1.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCJ2 (P1)
implicit none
REAL(KIND=8) P1
REAL(KIND=8) BB, CC, DD, KAPA
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
FRST = .TRUE.
CALAIN = .TRUE.
!
LAMDA = MAX(W(2) - W(3) - W(1), TINY) ! FREE H2SO4
PSI1 = P1
PSI2 = CHI2 ! ALL NH4HSO4 DELIQUESCED
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A1 = XK11 *(WATER/GAMA(12))**2.0
A3 = XK1 *WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.0
!
! CALCULATE DISSOCIATION QUANTITIES
!
BB = A3+LAMDA ! KAPA
CC =-A3*(LAMDA + PSI1 + PSI2)
DD = BB*BB-4.D0*CC
KAPA = 0.5D0*(-BB+SQRT(DD))
!
! *** CALCULATE SPECIATION ********************************************
!
MOLAL (1) = LAMDA + KAPA ! HI
MOLAL (2) = PSI1 ! NAI
MOLAL (3) = PSI2 ! NH4I
MOLAL (4) = ZERO ! CLI
MOLAL (5) = KAPA ! SO4I
MOLAL (6) = LAMDA + PSI1 + PSI2 - KAPA ! HSO4I
MOLAL (7) = ZERO ! NO3I
!
CNAHSO4 = MAX(CHI1-PSI1,ZERO)
CNH4HS4 = ZERO
!
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE OBJECTIVE FUNCTION ************************************
!
20 FUNCJ2 = MOLAL(2)*MOLAL(6)/A1 - ONE
!
! *** END OF FUNCTION FUNCJ2 *******************************************
!
END FUNCTION FUNCJ2
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE CALCJ1
! *** CASE J1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, FREE ACID (SULRAT < 1.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : NH4HSO4, NAHSO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
SUBROUTINE CALCJ1
implicit none
REAL(KIND=8) X1, X2, X3, Y1, Y2, Y3
REAL(KIND=8) PSI1LO, PSI1HI, YLO, YHI, DX
INTEGER I
!
!
! *** SETUP PARAMETERS ************************************************
!
CALAOU =.TRUE. ! Outer loop activity calculation flag
CHI1 = W(1) ! Total NA initially as NaHSO4
CHI2 = W(3) ! Total NH4 initially as NH4HSO4
!
PSI1LO = TINY ! Low limit
PSI1HI = CHI1 ! High limit
!
! *** INITIAL VALUES FOR BISECTION ************************************
!
X1 = PSI1HI
Y1 = FUNCJ1 (X1)
YHI= Y1 ! Save Y-value at HI position
!
! *** YHI < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH NH42SO4 ****
!
IF (ABS(Y1).LE.EPS .OR. YHI.LT.ZERO) GOTO 50
!
! *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
!
DX = (PSI1HI-PSI1LO)/FLOAT(NDIV)
DO 10 I=1,NDIV
X2 = X1-DX
Y2 = FUNCJ1 (X2)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
X1 = X2
Y1 = Y2
10 CONTINUE
!
! *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH NH42SO4
!
YLO= Y1 ! Save Y-value at Hi position
IF (YLO.GT.ZERO .AND. YHI.GT.ZERO) THEN
Y3 = FUNCJ1 (ZERO)
GOTO 50
ELSE IF (ABS(Y2) .LT. EPS) THEN ! X2 IS A SOLUTION
GOTO 50
ELSE
CALL PUSHERR (0001, 'CALCJ1') ! WARNING ERROR: NO SOLUTION
GOTO 50
ENDIF
!
! *** PERFORM BISECTION ***********************************************
!
20 DO 30 I=1,MAXIT
X3 = 0.5*(X1+X2)
Y3 = FUNCJ1 (X3)
IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
Y2 = Y3
X2 = X3
ELSE
Y1 = Y3
X1 = X3
ENDIF
IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
30 CONTINUE
CALL PUSHERR (0002, 'CALCJ1') ! WARNING ERROR: NO CONVERGENCE
!
! *** CONVERGED ; RETURN **********************************************
!
40 X3 = 0.5*(X1+X2)
Y3 = FUNCJ1 (X3)
!
50 RETURN
!
! *** END OF SUBROUTINE CALCJ1 ******************************************
!
END SUBROUTINE CALCJ1
!=======================================================================
!
! *** ISORROPIA CODE
! *** SUBROUTINE FUNCJ1
! *** CASE J1
!
! THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
! 1. SULFATE RICH, FREE ACID (SULRAT < 1.0)
! 2. THERE IS BOTH A LIQUID & SOLID PHASE
! 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4CL, NA2SO4
!
! *** COPYRIGHT 1996-2006, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
! *** GEORGIA INSTITUTE OF TECHNOLOGY
! *** WRITTEN BY ATHANASIOS NENES
! *** UPDATED BY CHRISTOS FOUNTOUKIS
!
!=======================================================================
!
REAL(KIND=8) FUNCTION FUNCJ1 (P1)
implicit none
REAL(KIND=8) P1
REAL(KIND=8) BB, CC, DD, KAPA
INTEGER I
!
! *** SETUP PARAMETERS ************************************************
!
FRST = .TRUE.
CALAIN = .TRUE.
!
LAMDA = MAX(W(2) - W(3) - W(1), TINY) ! FREE H2SO4
PSI1 = P1
!
! *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
!
DO 10 I=1,NSWEEP
!
A1 = XK11 *(WATER/GAMA(12))**2.0
A2 = XK12 *(WATER/GAMA(09))**2.0
A3 = XK1 *WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2.0
!
PSI2 = 0.5*(-(LAMDA+PSI1) + SQRT((LAMDA+PSI1)**2.D0+4.D0*A2)) ! PSI2
PSI2 = MIN (PSI2, CHI2)
!
BB = A3+LAMDA ! KAPA
CC =-A3*(LAMDA + PSI2 + PSI1)
DD = BB*BB-4.D0*CC
KAPA = 0.5D0*(-BB+SQRT(DD))
!
! *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
!
MOLAL (1) = LAMDA + KAPA ! HI
MOLAL (2) = PSI1 ! NAI
MOLAL (3) = PSI2 ! NH4I
MOLAL (4) = ZERO
MOLAL (5) = KAPA ! SO4I
MOLAL (6) = LAMDA + PSI1 + PSI2 - KAPA ! HSO4I
MOLAL (7) = ZERO
!
CNAHSO4 = MAX(CHI1-PSI1,ZERO)
CNH4HS4 = MAX(CHI2-PSI2,ZERO)
!
CALL CALCMR ! Water content
!
! *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
!
IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
CALL CALCACT
ELSE
GOTO 20
ENDIF
10 CONTINUE
!
! *** CALCULATE OBJECTIVE FUNCTION ************************************
!
20 FUNCJ1 = MOLAL(2)*MOLAL(6)/A1 - ONE
!
! *** END OF FUNCTION FUNCJ1 *******************************************
!
END FUNCTION FUNCJ1
END module module_isrpia