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Add multiphase sulfate in aerosol water, following Travis et al 2025 #3202

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d70c19b
Addition of multiphase sulfate chemistry according to https://doi.org…
Jul 15, 2025
d9cfd2b
Addition of multiphase sulfate chemistry according to https://doi.org…
Jul 15, 2025
c30d879
Addition of multiphase sulfate chemistry according to https://doi.org…
Jul 15, 2025
14eaf54
Edits to original pull request.
Sep 8, 2025
cbf7ec1
Rename State_Chm%Isorrop* fields to State_Chm%Ate*'
yantosca Feb 11, 2026
9241f03
Rebuilt multiphase sulfate in fullchem mechanism w/ KPP 3.3.0
yantosca Feb 11, 2026
2d6da95
Use DSTbin1..7 instead of DST1..4 in fullchem_HetStateFuncs.f90
yantosca Feb 11, 2026
4c6ea01
Remove 0.7 factor for dust in fullchem_SulfurChemFuncs.F90
yantosca Feb 20, 2026
771e432
Add Travis et al 2025 comment to KPP equation files
yantosca Mar 2, 2026
8bea76e
Removed dummy prod/loss species from species_database.yml
yantosca Mar 2, 2026
5abb36d
Fixed typos in fullchem_HetStateFuncs.F90
yantosca Mar 2, 2026
5038f81
Add Travis2025 comments to additional rxns in fullchem/custom eqn files
yantosca Mar 2, 2026
3c33244
Pass extra species id flags to fullchem_SetStateHet
yantosca Apr 2, 2026
06923e2
Added PHMSAQ and PHMSMP to the species_database.yml file
yantosca Apr 2, 2026
3a124ac
Replace "ISORROP" to "ATE" in Get_Metadata_State_Chm
yantosca Apr 2, 2026
c6ea95b
Edit new rate law functions for clarity
yantosca Apr 2, 2026
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8 changes: 8 additions & 0 deletions CHANGELOG.md
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Expand Up @@ -4,6 +4,14 @@ This file documents all notable changes to the GEOS-Chem repository starting in

The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

## [Unreleased] -TBD
### Added
- Added multiphase sulfate chemistry and cloud Hplus diagnostic for Travis et al. (2025)

### Changed
- Renamed `State_Chm%Isorrop*` fields to `State_Chm%Ate*` (aerosol thermodynamical equilibrium), as ISORROPIA is no longer used
- Updated routine `fullchem_SetStateHet` to accept `id_DSTbin{1..7}`, `id_pFe`, `id_SO2`, and `id_SO4`pFe` as arguments

## [14.7.0] - 2026-02-05
### Added
- Added entries for FINNv25 biomass burning emissions to template HEMCO configuration files
Expand Down
51 changes: 28 additions & 23 deletions GeosCore/aerosol_thermodynamics_mod.F90
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Expand Up @@ -213,7 +213,7 @@ SUBROUTINE DO_ATE( Input_Opt, State_Chm, State_Diag, &
REAL(f8) :: HETP_HCl, HETP_Na, HETP_Ca, HETP_K
REAL(f8) :: HETP_Mg, HETP_H, HETP_OH, HETP_LWC
REAL(f8) :: HETP_frNa, HETP_frCa, HETP_frK, HETP_frMg
REAL(f8) :: HETP_frSO4, HETP_num
REAL(f8) :: HETP_frSO4, HETP_num, HETP_IONIC

! Strings
CHARACTER(LEN=15) :: SCASI
Expand Down Expand Up @@ -268,14 +268,15 @@ SUBROUTINE DO_ATE( Input_Opt, State_Chm, State_Diag, &

! Zero State_Chm arrays to avoid leftover values from hanging
! around between calls -- especially up near the tropopause
State_Chm%IsorropAeropH = 0.0_fp
State_Chm%IsorropHplus = 0.0_fp
State_Chm%IsorropAeroH2O = 0.0_fp
State_Chm%IsorropSulfate = 0.0_fp
State_Chm%IsorropNitrate = 0.0_fp
State_Chm%IsorropBisulfate = 0.0_fp
State_Chm%IsorropChloride = 0.0_fp

State_Chm%AteAeropH = 0.0_fp
State_Chm%AteHplus = 0.0_fp
State_Chm%AteAeroH2O = 0.0_fp
State_Chm%AteSulfate = 0.0_fp
State_Chm%AteNitrate = 0.0_fp
State_Chm%AteBisulfate = 0.0_fp
State_Chm%AteChloride = 0.0_fp
State_Chm%AteIONIC = 0.0_fp
State_Chm%AteOH = 0.0_fp
! First-time initialization
IF ( FIRST ) THEN

Expand Down Expand Up @@ -492,7 +493,7 @@ SUBROUTINE DO_ATE( Input_Opt, State_Chm, State_Diag, &
!$OMP PRIVATE( HETP_HCl, HETP_Na, HETP_Ca, HETP_K ) &
!$OMP PRIVATE( HETP_Mg, HETP_H, HETP_OH, HETP_LWC ) &
!$OMP PRIVATE( HETP_frNa, HETP_frCa, HETP_frK, HETP_frMg ) &
!$OMP PRIVATE( HETP_frSO4, HETP_num ) &
!$OMP PRIVATE( HETP_frSO4, HETP_num, HETP_IONIC ) &
!$OMP COLLAPSE( 3 ) &
!$OMP SCHEDULE( DYNAMIC, 8 )
DO L = 1, State_Grid%NZ
Expand Down Expand Up @@ -818,14 +819,15 @@ SUBROUTINE DO_ATE( Input_Opt, State_Chm, State_Diag, &
! For safety
GAS = 0.0d0
AERLIQ = 0.0d0
OTHER = 0.0d0
Call MACH_HETP_Main_15Cases( WI(2), WI(3), WI(4), WI(1), WI(5), &
WI(6), WI(7), WI(8), TEMPI, RHI, &
HETP_SO4, HETP_HSO4, HETP_CaSO4, HETP_NH4, &
HETP_NH3, HETP_NO3, HETP_HNO3, HETP_Cl, &
HETP_HCl, HETP_Na, HETP_Ca, HETP_K, &
HETP_Mg, HETP_H, HETP_OH, HETP_LWC, &
HETP_frNa, HETP_frCa, HETP_frK, HETP_frMg, &
HETP_frSO4, HETP_num )
HETP_frSO4, HETP_IONIC, HETP_num )
! Spoof ISORROPIA outputs which are still used
GAS(1) = HETP_NH3
GAS(2) = HETP_HNO3
Expand All @@ -838,7 +840,8 @@ SUBROUTINE DO_ATE( Input_Opt, State_Chm, State_Diag, &
AERLIQ( 5) = HETP_SO4
AERLIQ( 6) = HETP_HSO4
AERLIQ( 7) = HETP_NO3
AERLIQ( 8) = HETP_LWC
AERLIQ( 8) = HETP_LWC
OTHER( 5) = HETP_IONIC
! WT is used below but is identical to WI for a forward case
WT(:) = WI(:)

Expand Down Expand Up @@ -954,15 +957,15 @@ SUBROUTINE DO_ATE( Input_Opt, State_Chm, State_Diag, &
IF ( AERLIQ(8) < 1e-18_fp ) THEN
! Aerosol is dry so HPLUSTEMP and PH_SAV are undefined
! We force HPLUSTEMP to 1d20 (hotp, ccc, 12/18/09)
! Force IsorropAeropH to 20e0 (X. Wang, 6/27/19)
! Force AteAeropH to 20e0 (X. Wang, 6/27/19)
!HPLUSTEMP = 1e+20_fp
HPLUSTEMP = 1.0e-30_fp
SULFTEMP = 1.0e-30_fp
BISULTEMP = 1.0e-30_fp
NITRTEMP = 1.0e-30_fp
CLTEMP = 1.0e-30_fp
!State_Chm%IsorropAeropH(I,J,L,N) = -999e+0_fp
State_Chm%IsorropAeropH(I,J,L,N) = 20.0_fp
!State_Chm%AteAeropH(I,J,L,N) = -999e+0_fp
State_Chm%AteAeropH(I,J,L,N) = 20.0_fp
ELSE
HPLUSTEMP = AERLIQ(1) / AERLIQ(8) * 1.0e+3_fp / 18.0_fp
SULFTEMP = AERLIQ(5) / AERLIQ(8) * 1.0e+3_fp / 18.0_fp
Expand All @@ -971,19 +974,21 @@ SUBROUTINE DO_ATE( Input_Opt, State_Chm, State_Diag, &
CLTEMP = AERLIQ(4) / AERLIQ(8) * 1.0e+3_fp / 18.0_fp

! Use SAFELOG10 to prevent NAN
State_Chm%IsorropAeropH(I,J,L,N)=-1.0_fp*SAFELOG10(HPLUSTEMP)
State_Chm%AteAeropH(I,J,L,N)=-1.0_fp*SAFELOG10(HPLUSTEMP)
ENDIF

! Additional Info
State_Chm%IsorropHplus(I,J,L,N) = MAX(HPLUSTEMP, 1e-30_fp)
State_Chm%IsorropAeroH2O(I,J,L,N) = MAX((AERLIQ(8)*18e+6_fp),1e-30_fp) ! mol/m3 -> ug/m3
State_Chm%IsorropNitrate(I,J,L,N) = MAX(NITRTEMP, 1e-30_fp)
State_Chm%IsorropChloride(I,J,L,N)= MAX(CLTEMP, 1e-30_fp)
State_Chm%AteHplus(I,J,L,N) = MAX(HPLUSTEMP, 1e-30_fp)
State_Chm%AteAeroH2O(I,J,L,N) = MAX((AERLIQ(8)*18e+6_fp),1e-30_fp) ! mol/m3 -> ug/m3
State_Chm%AteNitrate(I,J,L,N) = MAX(NITRTEMP, 1e-30_fp)
State_Chm%AteChloride(I,J,L,N)= MAX(CLTEMP, 1e-30_fp)
IF (N==1) THEN
State_Chm%IsorropSulfate(I,J,L) = MAX(SULFTEMP, 1e-30_fp)
State_Chm%IsorropBisulfate(I,J,L)= MAX(BISULTEMP, 1e-30_fp)
State_Chm%AteSulfate(I,J,L) = MAX(SULFTEMP, 1e-30_fp)
State_Chm%AteBisulfate(I,J,L)= MAX(BISULTEMP, 1e-30_fp)
State_Chm%AeroH2O(I,J,L,1+NDUST) = AERLIQ(8) * 18e+0_fp ! mol/m3 -> g/m3

State_Chm%AteIONIC(I,J,L) = max(OTHER(5), 1e-30_fp) ! mol/m3
State_Chm%AteOH(I,J,L) = max(OTHER(4), 1E-30_fp) ! mol/m3

NUM_SAV = ( Spc(id_NH3 )%Conc(I,J,L) / 17.0_fp &
+ Spc(id_NH4 )%Conc(I,J,L) / 18.0_fp &
+ Spc(id_SALA)%Conc(I,J,L) * 0.3061_fp / 23.0_fp )
Expand Down
55 changes: 38 additions & 17 deletions GeosCore/fullchem_mod.F90
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Expand Up @@ -36,10 +36,12 @@ MODULE FullChem_Mod
! !PRIVATE TYPES:
!
! Species ID flags (and logicals to denote if species are present)
INTEGER :: id_OH, id_HO2, id_O3P, id_O1D, id_CH4
INTEGER :: id_PCO, id_LCH4, id_NH3, id_SO4
INTEGER :: id_SALAAL, id_SALCAL, id_SALC, id_SALA
INTEGER :: id_PSO4
INTEGER :: id_OH, id_HO2, id_O3P, id_O1D
INTEGER :: id_CH4, id_PCO, id_LCH4, id_NH3
INTEGER :: id_SO4, id_SALAAL, id_SALCAL, id_SALC
INTEGER :: id_SALA, id_DSTbin1, id_DSTbin2, id_DSTbin3
INTEGER :: id_DSTbin4, id_DSTbin5, id_DSTbin6, id_DSTbin7
INTEGER :: id_SO2, id_pFe, id_PSO4
#ifdef TOMAS
INTEGER :: id_NK05, id_NK08, id_NK10, id_NK20
#endif
Expand Down Expand Up @@ -882,18 +884,28 @@ SUBROUTINE Do_FullChem( Input_Opt, State_Chm, State_Diag, &
!=====================================================================

! Populate fields of the State_Het object
CALL fullchem_SetStateHet( I = I, &
J = J, &
L = L, &
id_SALA = id_SALA, &
id_SALAAL = id_SALAAL, &
id_SALC = id_SALC, &
id_SALCAL = id_SALCAL, &
Input_Opt = Input_Opt, &
State_Chm = State_Chm, &
State_Met = State_Met, &
H = State_Het, &
RC = RC )
CALL fullchem_SetStateHet( I = I, &
J = J, &
L = L, &
id_DSTbin1 = id_DSTbin1, &
id_DSTbin2 = id_DSTbin2, &
id_DSTbin3 = id_DSTbin3, &
id_DSTbin4 = id_DSTbin4, &
id_DSTbin5 = id_DSTbin5, &
id_DSTbin6 = id_DSTbin6, &
id_DSTbin7 = id_DSTbin7, &
id_pFe = id_pFe, &
id_SALA = id_SALA, &
id_SALAAL = id_SALAAL, &
id_SALC = id_SALC, &
id_SALCAL = id_SALCAL, &
id_SO2 = id_SO2, &
id_SO4 = id_SO4, &
Input_Opt = Input_Opt, &
State_Chm = State_Chm, &
State_Met = State_Met, &
H = State_Het, &
RC = RC )

!=====================================================================
! CHEMISTRY MECHANISM INITIALIZATION (#5)
Expand Down Expand Up @@ -2792,12 +2804,21 @@ SUBROUTINE Init_FullChem( Input_Opt, State_Chm, State_Diag, RC )
ENDIF

! Initialize species flags
id_CH4 = Ind_( 'CH4', 'A' ) ! CH4 advected species
id_CH4 = Ind_( 'CH4', 'A' ) ! CH4 advected species
id_DSTbin1 = Ind_( 'DSTbin1' )
id_DSTbin2 = Ind_( 'DSTbin2' )
id_DSTbin3 = Ind_( 'DSTbin3' )
id_DSTbin4 = Ind_( 'DSTbin4' )
id_DSTbin5 = Ind_( 'DSTbin5' )
id_DSTbin6 = Ind_( 'DSTbin6' )
id_DSTbin7 = Ind_( 'DSTbin7' )
id_HO2 = Ind_( 'HO2' )
id_NH3 = Ind_( 'NH3' )
id_O3P = Ind_( 'O' )
id_O1D = Ind_( 'O1D' )
id_OH = Ind_( 'OH' )
id_pFe = Ind_( 'pFe' )
id_SO2 = Ind_( 'SO2' )
id_SO4 = Ind_( 'SO4' )
id_SALA = Ind_( 'SALA' )
id_SALAAL = Ind_( 'SALAAL' )
Expand Down
8 changes: 4 additions & 4 deletions GeosCore/planeflight_mod.F90
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Expand Up @@ -2174,16 +2174,16 @@ SUBROUTINE PLANEFLIGHT( Input_Opt, State_Chm, State_Diag, &
! ISORROPIA/HETP H+ and pH (eam, 06/2015)
!---------------------------------------------------------------
CASE( 5001 )
VARI(V) = State_Chm%IsorropHplus(I,J,L,1)
VARI(V) = State_Chm%AteHplus(I,J,L,1)

CASE( 5002 )
VARI(V) = State_Chm%IsorropAeropH(I,J,L,1)
VARI(V) = State_Chm%AteAeropH(I,J,L,1)

CASE( 5003 )
VARI(V) = State_Chm%IsorropAeroH2O(I,J,L,1)
VARI(V) = State_Chm%AteAeroH2O(I,J,L,1)

CASE( 5004 )
VARI(V) = State_Chm%IsorropBisulfate(I,J,L)
VARI(V) = State_Chm%AteBisulfate(I,J,L)

!---------------------------------------------------------------
! Local Time (eam, 06/2015)
Expand Down
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