Merge PR #2315 (Fix bugs in PDER, OCPISOA, and TotalOC)

This merge brings PR #2315 (ix bugs in PDER, OCPISOA and TotalOC in complexSOA, by @yuanjianz) into the GEOS-Chem 14.5.0 development stream. This PR fixes several minor bugs in the complex SOA scheme as described in issues #2314 and #2321. Signed-off-by: Bob Yantosca <yantosca@seas.harvard.edu>
geoschem · Jul 16, 2024 · ef2ea60 · ef2ea60
2 parents e61a510 + eabf06c
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -15,6 +15,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 ### Fixed
 - In `Headers/roundoff_mod.F90`, first cast and then only round off if `places > 0`
 - Typo in `setCommonRunSettings.sh` that made GCHP always choose mass fluxes for meteorology
+- Simplified SOA representations and fixed related AOD and TotalOA/OC calculations in benchmark.
 
 ## [14.4.1] - 2024-06-28
 ### Added
@@ -39,6 +40,9 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 - Removed MPI broadcasts in CESM-only UCX code; MPI broadcast done at coupler level
 - Remove enabling O-server in GCHP for high core counts
 
+### Fixed
+- In `Headers/roundoff_mod.F90`, first cast and then only round off if `places > 0`
+
 ## [14.4.0] - 2024-05-30
 ### Added
 - Added `SpcConc%Units` for species-specific unit conversion

diff --git a/GeosCore/aerosol_mod.F90 b/GeosCore/aerosol_mod.F90
@@ -763,39 +763,31 @@ SUBROUTINE AEROSOL_CONC( Input_Opt, State_Chm, State_Diag, &
 
  ! Use simple SOA by default over complex SOA in calculations
  IF ( Is_SimpleSOA ) THEN
- State_Chm%AerMass%OCPISOA(I,J,L) = ( Spc(id_OCPI)%Conc(I,J,L) * State_chm%AerMass%OCFOPOA(I,J) + &
- Spc(id_SOAS)%Conc(I,J,L) ) / AIRVOL(I,J,L)
+ State_Chm%AerMass%OCPISOA(I,J,L) = State_Chm%AerMass%OCPI(I,J,L) + &
+  State_Chm%AerMass%SOAS(I,J,L)
 
  ELSEIF ( Is_ComplexSOA ) THEN
 
- State_Chm%AerMass%OCPISOA(I,J,L) = ( Spc(id_TSOA1)%Conc(I,J,L) &
- + Spc(id_TSOA2)%Conc(I,J,L) &
- + Spc(id_TSOA3)%Conc(I,J,L) &
- + Spc(id_TSOA0)%Conc(I,J,L) &
- + Spc(id_ASOAN)%Conc(I,J,L) &
- + Spc(id_ASOA1)%Conc(I,J,L) &
- + Spc(id_ASOA2)%Conc(I,J,L) &
- + Spc(id_ASOA3)%Conc(I,J,L) ) &
- / AIRVOL(I,J,L)
-
- IF ( IS_OPOA ) THEN ! hotp 7/28/10
- State_Chm%AerMass%OCPISOA(I,J,L) = State_Chm%AerMass%OCPISOA(I,J,L) + &
- ( Spc(id_OPOA1)%Conc(I,J,L) &
- + Spc(id_OPOA2)%Conc(I,J,L) ) &
- * State_chm%AerMass%OCFOPOA(I,J) / AIRVOL(I,J,L)
- ENDIF
+ State_Chm%AerMass%OCPISOA(I,J,L) = State_Chm%AerMass%TSOA(I,J,L) + &
+ State_Chm%AerMass%ASOA(I,J,L)
 
  IF ( IS_OCPI ) THEN ! hotp 7/28/10
- State_Chm%AerMass%OCPISOA(I,J,L) = State_Chm%AerMass%OCPISOA(I,J,L) + Spc(id_OCPI)%Conc(I,J,L) &
- * State_chm%AerMass%OCFOPOA(I,J) / AIRVOL(I,J,L)
+ State_Chm%AerMass%OCPISOA(I,J,L) = State_Chm%AerMass%OCPISOA(I,J,L) + &
+  State_Chm%AerMass%OCPI(I,J,L)
  ENDIF
 
- ENDIF
+ IF ( IS_OPOA ) THEN ! hotp 7/28/10
+ State_Chm%AerMass%OCPISOA(I,J,L) = State_Chm%AerMass%OCPISOA(I,J,L) + &
+ State_Chm%AerMass%OPOA(I,J,L)
+ ENDIF
 
- ! Add mechanistic isoprene OA (eam, 08/2015)
- ! Skip adding this for Simple SOA (jaf, clh, bmy, 5/17/18)
- IF ( Is_ComplexSOA ) THEN
+ ! Add mechanistic isoprene OA (eam, 08/2015)
+ ! Skip adding this for Simple SOA (jaf, clh, bmy, 5/17/18)
+ ! benchmark OCPISOA follows simpleSOA and
+ ! should exculde ISOAAQ to avoid double-counting
+ ! (yuanjianz, 8 Jun 2024)
  State_Chm%AerMass%OCPISOA(I,J,L) = State_Chm%AerMass%OCPISOA(I,J,L) + State_Chm%AerMass%ISOAAQ(I,J,L)
+
  ENDIF
 
  ! Now avoid division by zero (bmy, 4/20/04)
@@ -825,20 +817,18 @@ SUBROUTINE AEROSOL_CONC( Input_Opt, State_Chm, State_Diag, &
  State_Chm%AerMass%BCPI(I,J,L) + &
  State_Chm%AerMass%BCPO(I,J,L) + &
  State_Chm%AerMass%OCPO(I,J,L) + &
- State_Chm%AerMass%OCPI(I,J,L) * ORG_GROWTH + &
  State_Chm%AerMass%SALA(I,J,L) * SSA_GROWTH + &
  SOILDUST(I,J,L,1) + &
  SOILDUST(I,J,L,2) + &
  SOILDUST(I,J,L,3) + &
  SOILDUST(I,J,L,4) + &
  SOILDUST(I,J,L,5) * 0.3_fp ! + 30% of DST2
-
- ! Particulate matter < 10um [kg/m3]
- State_Chm%AerMass%PM10(I,J,L) = State_Chm%AerMass%PM25(I,J,L) + & ! PM2.5
- SOILDUST(I,J,L,5) * 0.7_fp + & ! + 70% of DST2
- SOILDUST(I,J,L,6) + & ! + 100% of DST3
- SOILDUST(I,J,L,7) * 0.9_fp + & ! + 90% of DST4
- State_Chm%AerMass%SALC(I,J,L) * SSA_GROWTH
+ ! OCPI is not present in SVPOA simulation
+ ! OCPO represents all POA intead (factor*POA)
+ IF ( Is_OCPI ) THEN
+ State_Chm%AerMass%PM25(I,J,L) = State_Chm%AerMass%PM25(I,J,L) + &
+ State_Chm%AerMass%OCPI(I,J,L) * ORG_GROWTH
+ ENDIF
 
  ! Include either simple SOA (default) or Complex SOA in
  ! PM2.5 calculation. In simulations where both Simple SOA and
@@ -847,27 +837,27 @@ SUBROUTINE AEROSOL_CONC( Input_Opt, State_Chm, State_Diag, &
  ! to avoid double-counting. (bmy, 03 Nov 2021)
  IF ( Is_SimpleSOA ) THEN
  State_Chm%AerMass%PM25(I,J,L) = State_Chm%AerMass%PM25(I,J,L) + ( State_Chm%AerMass%SOAS(I,J,L) * ORG_GROWTH )
- State_Chm%AerMass%PM10(I,J,L) = State_Chm%AerMass%PM10(I,J,L) + ( State_Chm%AerMass%SOAS(I,J,L) * ORG_GROWTH )
 
  ELSE IF ( Is_ComplexSOA ) THEN
  State_Chm%AerMass%PM25(I,J,L) = State_Chm%AerMass%PM25(I,J,L) + &
  State_Chm%AerMass%TSOA(I,J,L) * ORG_GROWTH + &
  State_Chm%AerMass%ASOA(I,J,L) * ORG_GROWTH + &
  State_Chm%AerMass%ISOAAQ(I,J,L) * ORG_GROWTH ! Includes SOAGX
 
- State_Chm%AerMass%PM10(I,J,L) = State_Chm%AerMass%PM10(I,J,L) + &
- State_Chm%AerMass%TSOA(I,J,L) * ORG_GROWTH + &
- State_Chm%AerMass%ASOA(I,J,L) * ORG_GROWTH + &
- State_Chm%AerMass%ISOAAQ(I,J,L) * ORG_GROWTH ! Includes SOAGX
-
  ! Need to add OPOA to PM2.5 for complexSOA_SVPOA simulations
  ! -- Maggie Marvin (15 Jul 2020)
  IF ( Is_OPOA ) THEN
  State_Chm%AerMass%PM25(I,J,L) = State_Chm%AerMass%PM25(I,J,L) + ( State_Chm%AerMass%OPOA(I,J,L) * ORG_GROWTH )
- State_Chm%AerMass%PM10(I,J,L) = State_Chm%AerMass%PM10(I,J,L) + ( State_Chm%AerMass%OPOA(I,J,L) * ORG_GROWTH )
  ENDIF
  ENDIF
 
+ ! Particulate matter < 10um [kg/m3]
+ State_Chm%AerMass%PM10(I,J,L) = State_Chm%AerMass%PM25(I,J,L) + & ! PM2.5
+ SOILDUST(I,J,L,5) * 0.7_fp + & ! + 70% of DST2
+ SOILDUST(I,J,L,6) + & ! + 100% of DST3
+ SOILDUST(I,J,L,7) * 0.9_fp + & ! + 90% of DST4
+ State_Chm%AerMass%SALC(I,J,L) * SSA_GROWTH
+
  ! Apply STP correction factor based on ideal gas law
  State_Chm%AerMass%PM25(I,J,L) = State_Chm%AerMass%PM25(I,J,L) * ( 1013.25_fp / PMID(I,J,L) ) * &
  ( T(I,J,L) / 298.0_fp )
@@ -881,19 +871,16 @@ SUBROUTINE AEROSOL_CONC( Input_Opt, State_Chm, State_Diag, &
  ! Parameterized dry effective radius for SNA and OM
  !===========================================================
  IF ( State_Chm%AerMass%SO4_NH4_NIT(I,J,L) > 0e+0_fp ) THEN
- IF ( Is_SimpleSOA ) THEN
- ! dry SNA and OM mass, in unit of ug/m3
- State_Chm%AerMass%SNAOM(I,J,L) = ( State_Chm%AerMass%SO4_NH4_NIT(I,J,L) + State_Chm%AerMass%OCPO(I,J,L) + State_Chm%AerMass%OCPI(I,J,L) + State_Chm%AerMass%SOAS(I,J,L) )*1.0e+9_fp
- ! ratio between OM and SNA, unitless
- State_Chm%AerMass%R_OMSNA(I,J,L) = (State_Chm%AerMass%OCPO(I,J,L) + State_Chm%AerMass%OCPI(I,J,L) + State_Chm%AerMass%SOAS(I,J,L)) / State_Chm%AerMass%SO4_NH4_NIT(I,J,L) 
-
- ELSE IF ( Is_ComplexSOA ) THEN
- ! dry SNA and OM mass, in unit of ug/m3
- State_Chm%AerMass%SNAOM(I,J,L) = ( State_Chm%AerMass%SO4_NH4_NIT(I,J,L) + State_Chm%AerMass%OCPO(I,J,L) + State_Chm%AerMass%OCPI(I,J,L) + State_Chm%AerMass%TSOA(I,J,L) + State_Chm%AerMass%ASOA(I,J,L) + State_Chm%AerMass%ISOAAQ(I,J,L) ) * 1.0e+9_fp
- ! ratio between OM and SNA, unitless
- State_Chm%AerMass%R_OMSNA(I,J,L) = (State_Chm%AerMass%OCPO(I,J,L) + State_Chm%AerMass%OCPI(I,J,L) + State_Chm%AerMass%TSOA(I,J,L) + State_Chm%AerMass%ASOA(I,J,L) + State_Chm%AerMass%ISOAAQ(I,J,L) )/ State_Chm%AerMass%SO4_NH4_NIT(I,J,L) 
-
- ENDIF
+ ! dry SNA and OM mass, in unit of ug/m3
+ State_Chm%AerMass%SNAOM(I,J,L) = ( State_Chm%AerMass%SO4_NH4_NIT(I,J,L) + &
+ State_Chm%AerMass%OCPO(I,J,L) + &
+ State_Chm%AerMass%OCPISOA(I,J,L) ) * 1.0e+9_fp
+
+ ! ratio between OM and SNA, unitless
+ State_Chm%AerMass%R_OMSNA(I,J,L) = ( State_Chm%AerMass%OCPO(I,J,L) + &
+ State_Chm%AerMass%OCPISOA(I,J,L) ) / &
+ State_Chm%AerMass%SO4_NH4_NIT(I,J,L)
+
  ! Parameterized dry effective radius, in unit of um
  State_Chm%AerMass%PDER(I,J,L) = (exp( 4.36_fp + 0.20_fp*log(State_Chm%AerMass%SNAOM(I,J,L)) + 0.065_fp*log(State_Chm%AerMass%R_OMSNA(I,J,L)) ) *0.001_fp )/0.9_fp ; 
 

diff --git a/GeosCore/diagnostics_mod.F90 b/GeosCore/diagnostics_mod.F90
@@ -1768,7 +1768,8 @@ SUBROUTINE Set_AerMass_Diagnostic( Input_Opt, State_Chm, State_Diag, &
 !
 ! !USES:
 !
- USE Aerosol_Mod, ONLY : IS_POA, IS_OPOA
+ USE Aerosol_Mod, ONLY : Is_POA, Is_OPOA, Is_OCPO, Is_OCPI
+ USE Aerosol_Mod, ONLY : Is_ComplexSOA, Is_SimpleSOA
  USE ErrCode_Mod
  USE Input_Opt_Mod, ONLY : OptInput
  USE Species_Mod, ONLY : Species, SpcConc
@@ -2087,7 +2088,7 @@ SUBROUTINE Set_AerMass_Diagnostic( Input_Opt, State_Chm, State_Diag, &
  IF ( State_Diag%Archive_AerMassPOA ) THEN
  IF ( Is_POA ) THEN
  State_Diag%AerMassPOA(I,J,L) = OCPO(I,J,L) * kgm3_to_ugm3
- ELSE
+ ELSEIF ( Is_OCPO ) THEN
  State_Diag%AerMassPOA(I,J,L) = ( OCPI(I,J,L) + OCPO(I,J,L) ) * &
  kgm3_to_ugm3
  ENDIF
@@ -2158,12 +2159,13 @@ SUBROUTINE Set_AerMass_Diagnostic( Input_Opt, State_Chm, State_Diag, &
  ! PDER [nm]
  !--------------------------------------
  IF ( State_Diag%Archive_PDER ) THEN
- State_Diag%PDER(I,J,L) = PDER(I,J,L) 
+ State_Diag%PDER(I,J,L) = PDER(I,J,L)
  ENDIF
 
  !--------------------------------------
  ! Sum of all biogenic organic aerosol
  !--------------------------------------
+ ! ComplexSOA only
  IF ( State_Diag%Archive_TotalBiogenicOA ) THEN
  State_Diag%TotalBiogenicOA(I,J,L) = ( TSOA(I,J,L) + ISOAAQ(I,J,L) ) &
  * kgm3_to_ugm3
@@ -2172,34 +2174,47 @@ SUBROUTINE Set_AerMass_Diagnostic( Input_Opt, State_Chm, State_Diag, &
  !--------------------------------------
  ! Sum of all organic aerosol [ug/m3]
  !--------------------------------------
+ ! Now TotalOA also works for simpleSOA
  IF ( State_Diag%Archive_TotalOA ) THEN
- State_Diag%TotalOA(I,J,L) = ( TSOA(I,J,L) + &
- ASOA(I,J,L) + &
- OCPO(I,J,L) + &
- OCPI(I,J,L) + &
- OPOA(I,J,L) + &
- ISOAAQ(I,J,L) ) * kgm3_to_ugm3
+ State_Diag%TotalOA(I,J,L) = ( OCPO(I,J,L) + &
+ OCPISOA(I,J,L) ) * kgm3_to_ugm3
  ENDIF
 
  !--------------------------------------
  ! Sum of all organic carbon [ug/m3]
  !--------------------------------------
+ ! ComplexSOA only
+ ! since OM/OC ratio is not available for SOAS
+ ! consistent with aerosol_mod.F90
  IF ( State_Diag%Archive_TotalOC ) THEN
 
+ ! Hydrophobic OC
  IF ( Is_POA ) THEN
  State_Diag%TotalOC(I,J,L) = &
- ( ( TSOA(I,J,L) + ASOA(I,J,L) &
- + OCPI(I,J,L) + OPOA(I,J,L) ) / OCFOPOA(I,J) &
+ ( ( TSOA(I,J,L) + ASOA(I,J,L) ) / OCFOPOA(I,J) &
  + OCPO(I,J,L) / OCFPOA(I,J) ) * kgm3_to_ugm3
-
- ELSE IF ( Is_OPOA ) THEN
+ ELSE IF ( Is_OCPO ) THEN
  State_Diag%TotalOC(I,J,L) = &
  ( ( TSOA(I,J,L) + ASOA(I,J,L) &
- + OCPO(I,J,L) + OCPI(I,J,L) + OPOA(I,J,L) ) &
- / OCFOPOA(I,J) ) * kgm3_to_ugm3
+ + OCPO(I,J,L) ) / OCFOPOA(I,J) ) * kgm3_to_ugm3
+ ENDIF
+
+ ! Hydrophilic OC
+ IF (Is_OCPI) THEN
+ State_Diag%TotalOC(I,J,L) = State_Diag%TotalOC(I,J,L) + &
+ ( OCPI(I,J,L) / OCFOPOA(I,J) * &
+ kgm3_to_ugm3 )
+ ENDIF
+
+ ! OPOA OC
+ IF (Is_OPOA) THEN
+ State_Diag%TotalOC(I,J,L) = State_Diag%TotalOC(I,J,L) + &
+ ( OPOA(I,J,L) / OCFOPOA(I,J) * &
+ kgm3_to_ugm3 )
  ENDIF
 
- IF ( Input_Opt%LSOA ) THEN
+ ! Isoprene SOA OC
+ IF ( Is_ComplexSOA ) THEN
  State_Diag%TotalOC(I,J,L) = State_Diag%TotalOC(I,J,L) + &
  ( ( Spc(id_SOAIE )%Conc(I,J,L) * Fac_SOAIE ) + &
  ( Spc(id_INDIOL)%Conc(I,J,L) * Fac_INDIOL ) + &