Merge PR #2371 (Adding PPN photolysis)

This merge brings PR #2371 (Adding PPN photolysis, by @bexhorner) into the GEOS-Chem 14.5.0 development stream. This PR adds photolysis rxns for the PPN species. Signed-off-by: Bob Yantosca <[email protected]>
geoschem · Aug 29, 2024 · 43d0e90 · 43d0e90
2 parents 3073aff + 99f1cf9
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -10,6 +10,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 - Vectors `State_Chm%KPP_AbsTol` and `State_Chm%KPP_RelTol`
 - Four new species ALK4N1, ALK4N2, ALK4O2, and ALK4P to address issues in ALK4 and R4N2 chemistry following Brewer et al. (2023, JGR)
 - ALK4N1 and ALK4N2 to Ox family in KPP
+- PPN photolysis from Horner et al (2024)
 
 ### Changed
 - Copy values from `State_Chm%KPP_AbsTol` to `ATOL` and `State_Chm%KPP_RelTol` to `RTOL` for fullchem and Hg simulations

diff --git a/Headers/CMN_FJX_MOD.F90 b/Headers/CMN_FJX_MOD.F90
@@ -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
 
   INTEGER, PARAMETER :: WX_   = 18     ! # wavelengths in file FJX_spec.dat
 

diff --git a/KPP/custom/custom.eqn b/KPP/custom/custom.eqn
@@ -573,6 +573,7 @@ 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}
@@ -644,6 +645,7 @@ 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;
@@ -2008,7 +2010,7 @@ BZCO3H + hv = BENZO2 + OH + CO2 :            PHOTOL(164);    {2021/09/29; Bates2
 BENZP + hv = BENZO :                         PHOTOL(165);    {2021/09/29; Bates2021b; KHB,MSL}
 NPHEN + hv = HNO2 + CO +
  CO2 + AROMP4 + HO2 :                        PHOTOL(166);    {2021/09/29; Bates2021b; KHB,MSL}
-APINP + hv = PINAL + OH + HO2 :              PHOTOL(167) ; {use the same as }
+APINP + hv = PINAL + OH + HO2 :              PHOTOL(167) ;   {use the same as }
 PINAL + hv = CO + HO2 + C96O2 :              PHOTOL(168) ;
 PINO3H + hv = OH + CO2 + C96O2 :             PHOTOL(169) ;
 PINONIC + hv = OH + CO2 + C96O2 :            PHOTOL(170) ;
@@ -2023,4 +2025,6 @@ LIMO2H + hv = OH + CO2 + MCO3 + RCHO +
  0.4CH2O + 0.8R4O2 :                         PHOTOL(175) ;
 PIP + hv = OH + HO2 + 0.450MVK + 0.45ACET +
  0.100CH2O + 0.675MYRCO :                    PHOTOL(105) ;
-LIMAL + hv = CO + HO2 + 0.900LIMO3 :         PHOTOL(176) ;
+LIMAL + hv = CO + HO2 + 0.900LIMO3 :         PHOTOL(176) ;
+PPN + hv = 0.700RCO3 + 0.700NO2 +
+ 0.300NO3 :                                  PHOTOL(167);    {2024/07/11; Horner2024}
diff --git a/KPP/fullchem/CHANGELOG_fullchem.md b/KPP/fullchem/CHANGELOG_fullchem.md
@@ -8,14 +8,13 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 - Added four new species ALK4N1, ALK4N2, ALK4O2, and ALK4P to address issues in ALK4 and R4N2 chemistry following Brewer et al. (2023, JGR)
 - Added ALK4N1 and ALK4N2 to Ox family in KPP
 - Added new monoterpene mechanism, RCOOH oxidation, chemistry for new PNs (PHAN, AROMPN, MEKPN, APAN, LIMPAN, PINPAN) and aromatic AN (RNO3) per Travis et al., 2024
+- Photolysis of PPN from Horner2024 (BH)
+- PPN+OH and PAN+OH based on the structure activity relationship approach (BH)
 
 ## [14.4.0] - 2024-05-30
 - Bug fix: Change `3.4.e-31` to `3.4.d-31` in `NO2 + O = NO + O2` rxn
 - Update rxns with zero Arrhenius `B` parameters to use function `GCARR_ac` instead of `GCARR_abc`
 
-### Added
->>>>>>> 6bf23a94f (Chemistry for RCOOH, monoterpenes, new PNs (PHAN, MEKPN, APAN, LIMPAN, PINPAN, AROMPN) and new AN (RNO3) from Travis et al., 2024)
-
 ## [14.3.0] - 2024-02-07
 ### Added
 - Added PH2SO2 and PSO4AQ to track production of SO4 for use in TOMAS
@@ -127,3 +126,4 @@ 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)
+
diff --git a/KPP/fullchem/fullchem.eqn b/KPP/fullchem/fullchem.eqn
@@ -573,6 +573,7 @@ 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}
@@ -644,6 +645,7 @@ 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;
@@ -2008,7 +2010,7 @@ BZCO3H + hv = BENZO2 + OH + CO2 :            PHOTOL(164);    {2021/09/29; Bates2
 BENZP + hv = BENZO :                         PHOTOL(165);    {2021/09/29; Bates2021b; KHB,MSL}
 NPHEN + hv = HNO2 + CO +
  CO2 + AROMP4 + HO2 :                        PHOTOL(166);    {2021/09/29; Bates2021b; KHB,MSL}
-APINP + hv = PINAL + OH + HO2 :              PHOTOL(167) ; {use the same as }
+APINP + hv = PINAL + OH + HO2 :              PHOTOL(167) ;   {use the same as }
 PINAL + hv = CO + HO2 + C96O2 :              PHOTOL(168) ;
 PINO3H + hv = OH + CO2 + C96O2 :             PHOTOL(169) ;
 PINONIC + hv = OH + CO2 + C96O2 :            PHOTOL(170) ;
@@ -2023,4 +2025,6 @@ LIMO2H + hv = OH + CO2 + MCO3 + RCHO +
  0.4CH2O + 0.8R4O2 :                         PHOTOL(175) ;
 PIP + hv = OH + HO2 + 0.450MVK + 0.45ACET +
  0.100CH2O + 0.675MYRCO :                    PHOTOL(105) ;
-LIMAL + hv = CO + HO2 + 0.900LIMO3 :         PHOTOL(176) ;
+LIMAL + hv = CO + HO2 + 0.900LIMO3 :         PHOTOL(176) ;
+PPN + hv = 0.700RCO3 + 0.700NO2 +
+ 0.300NO3 :                                  PHOTOL(167);    {2024/07/11; Horner2024}