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Adding PPN photolysis #2371

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Adding PPN photolysis #2371

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93d964d
Increasing the maximum number of J-values to account for PPN photolysis
bexhorner Jul 10, 2024
5d061cd
Adding PPN photolysis to KPP
bexhorner Jul 10, 2024
9c19e0e
Adding PPN photolysis to KPP
bexhorner Jul 11, 2024
297426f
Adding PPN photolysis to KPP
bexhorner Jul 11, 2024
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2 changes: 1 addition & 1 deletion Headers/CMN_FJX_MOD.F90
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Expand Up @@ -31,7 +31,7 @@ MODULE CMN_FJX_MOD
! Parameters
!-----------------------------------------------------------------------

INTEGER, PARAMETER :: JVN_ = 166 ! Max number of J-values
INTEGER, PARAMETER :: JVN_ = 167 ! Max number of J-values
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@lizziel lizziel Jul 11, 2024 •
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This will only apply when running with FAST-JX, which is non-default except for the mercury simulation. Currently the max number of J-values is hard-coded in Cloud-J. Restructuring the memory is on the todo list so that we can instead pass it from the parent model.

Could you confirm that your tests used FAST-JX rather than Cloud-J? If using Cloud-J then this line needs to change: https://github.com/geoschem/Cloud-J/blob/03313bb6acde16a9962c3a5e18a3f78b4d220faa/src/Core/cldj_cmn_mod.F90#L47

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@lizziel lizziel Sep 4, 2024 •
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This update is no longer needed because of a feature I added to Cloud-J where JVN_ is truly the max # of J-values rather than the exact number of entries in FJX_j2j.dat. I updated the value of 200 to be above what we actually need. geoschem/Cloud-J#26


INTEGER, PARAMETER :: WX_ = 18 ! # wavelengths in file FJX_spec.dat

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4 changes: 4 additions & 0 deletions KPP/custom/custom.eqn
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Expand Up @@ -511,6 +511,7 @@ ALD2 + OH = 0.950MCO3 + 0.050CH2O +
ALD2 + NO3 = HNO3 + MCO3 : GCARR_ac(1.40d-12, -1900.0d0);
MCO3 + NO2 {+M} = PAN : GCJPLPR_abab(7.30d-29, 4.1d+00, 9.5d-12, 1.6d0, 0.6d0); {2023/04/18; JPL 19-5; KHB}
PAN = MCO3 + NO2 : GCJPLEQ_acabab(9.00d-29, 14000.0d0, 7.3d-29, 4.1d0, 9.5d-12, 1.6d0, 0.6d0); {2023/04/18; JPL 19-5; KHB}
PAN + OH = CH2O + CO + NO2 : 3.00d-14 ;
MCO3 + NO = MO2 + NO2 + CO2 : GCARR_ac(8.10d-12, 270.0d0);
C2H6 + OH = ETO2 + H2O : GCARR_ac(7.66d-12, -1020.0d0); {2013/02/12; JPL 10-6; BHH,JMAO,EAM}
ETO2 + NO = ALD2 + NO2 + HO2 : GC_RO2NO_B2_aca(2.60d-12, 365.0d0, 2.0d0); {2019/05/10; Fisher2018; JAF}
Expand Down Expand Up @@ -541,6 +542,7 @@ ACTA + OH = MO2 + CO2 + H2O : GCARR_ac(3.15d-14, 920.0d0);
OH + RCHO = RCO3 + H2O : GCARR_ac(6.00d-12, 410.0d0);
RCO3 + NO2 {+M} = PPN : GCJPLPR_abab(9.00d-28, 8.9d0, 7.7d-12, 0.2d0, 0.6d0); {JPL Eval 17}
PPN = RCO3 + NO2 : GCJPLEQ_acabab(9.00d-29, 14000.0d0, 9.00d-28, 8.9d0, 7.7d-12, 0.2d0, 0.6d0);
PPN + OH = ALD2 + CO + NO2 : 1.27d-12 ;
RCO3 + NO = NO2 + 0.490OTHRO2 +
0.070A3O2 + 0.270B3O2 + CO2 : GCARR_ac(6.70d-12, 340.0d0); {2019/05/10; Fisher2018; JAF; 2023/04/18; Bates2023; KHB}
RCHO + NO3 = HNO3 + RCO3 : 6.50d-15;
Expand Down Expand Up @@ -1547,6 +1549,8 @@ ALD2 + hv = 0.880MO2 + HO2 + 0.880CO +
ALD2 + hv = CH4 + CO : PHOTOL(62);
PAN + hv = 0.700MCO3 + 0.700NO2 +
0.300MO2 + 0.300NO3 + 0.300CO2 : PHOTOL(59); {2014/05/23; Eastham2014; JMAO,SDE; 2023/04/18; Bates2023; KHB}
PPN + hv = 0.700RCO3 + 0.700NO2 +
0.300NO3 : PHOTOL(167); {2024/07/11; Horner2024}
RCHO + hv = 0.490OTHRO2 + HO2 + CO +
0.070A3O2 + 0.270B3O2 : PHOTOL(70); {2019/05/10; Fisher2018; JAF; 2023/04/18; Bates2023; KHB}
ACET + hv = MCO3 + MO2 : PHOTOL(76);
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6 changes: 6 additions & 0 deletions KPP/fullchem/CHANGELOG_fullchem.md
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Expand Up @@ -119,3 +119,9 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
## [v11-01g] - Sep 2016
### Added
- Initial version for FlexChem (MSL,MJE,MPS,EWL)

## [v14.4.1] - July 2024
### Added
- Photolysis of PPN from Horner2024 (BH)
- PPN+OH and PAN+OH based on the structure activity relationship approach (BH)

4 changes: 4 additions & 0 deletions KPP/fullchem/fullchem.eqn
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Expand Up @@ -509,6 +509,7 @@ ALD2 + OH = 0.950MCO3 + 0.050CH2O +
ALD2 + NO3 = HNO3 + MCO3 : GCARR_ac(1.40d-12, -1900.0d0);
MCO3 + NO2 {+M} = PAN : GCJPLPR_abab(7.30d-29, 4.1d+00, 9.5d-12, 1.6d0, 0.6d0); {2023/04/18; JPL 19-5; KHB}
PAN = MCO3 + NO2 : GCJPLEQ_acabab(9.00d-29, 14000.0d0, 7.3d-29, 4.1d0, 9.5d-12, 1.6d0, 0.6d0); {2023/04/18; JPL 19-5; KHB}
PAN + OH = CH2O + CO + NO2 : 3.00d-14 ;
MCO3 + NO = MO2 + NO2 + CO2 : GCARR_ac(8.10d-12, 270.0d0);
C2H6 + OH = ETO2 + H2O : GCARR_ac(7.66d-12, -1020.0d0); {2013/02/12; JPL 10-6; BHH,JMAO,EAM}
ETO2 + NO = ALD2 + NO2 + HO2 : GC_RO2NO_B2_aca(2.60d-12, 365.0d0, 2.0d0); {2019/05/10; Fisher2018; JAF}
Expand Down Expand Up @@ -539,6 +540,7 @@ ACTA + OH = MO2 + CO2 + H2O : GCARR_ac(3.15d-14, 920.0d0);
OH + RCHO = RCO3 + H2O : GCARR_ac(6.00d-12, 410.0d0);
RCO3 + NO2 {+M} = PPN : GCJPLPR_abab(9.00d-28, 8.9d0, 7.7d-12, 0.2d0, 0.6d0); {JPL Eval 17}
PPN = RCO3 + NO2 : GCJPLEQ_acabab(9.00d-29, 14000.0d0, 9.00d-28, 8.9d0, 7.7d-12, 0.2d0, 0.6d0);
PPN + OH = ALD2 + CO + NO2 : 1.27d-12 ;
RCO3 + NO = NO2 + 0.490OTHRO2 +
0.070A3O2 + 0.270B3O2 + CO2 : GCARR_ac(6.70d-12, 340.0d0); {2019/05/10; Fisher2018; JAF; 2023/04/18; Bates2023; KHB}
RCHO + NO3 = HNO3 + RCO3 : 6.50d-15;
Expand Down Expand Up @@ -1545,6 +1547,8 @@ ALD2 + hv = 0.880MO2 + HO2 + 0.880CO +
ALD2 + hv = CH4 + CO : PHOTOL(62);
PAN + hv = 0.700MCO3 + 0.700NO2 +
0.300MO2 + 0.300NO3 + 0.300CO2 : PHOTOL(59); {2014/05/23; Eastham2014; JMAO,SDE; 2023/04/18; Bates2023; KHB}
PPN + hv = 0.700RCO3 + 0.700NO2 +
0.300NO3 : PHOTOL(167); {2024/07/11; Horner2024}
RCHO + hv = 0.490OTHRO2 + HO2 + CO +
0.070A3O2 + 0.270B3O2 : PHOTOL(70); {2019/05/10; Fisher2018; JAF; 2023/04/18; Bates2023; KHB}
ACET + hv = MCO3 + MO2 : PHOTOL(76);
Expand Down