From 570974270adcf5079878cc6ae8fd06888b7444a1 Mon Sep 17 00:00:00 2001 From: Melissa Sulprizio Date: Wed, 26 Jun 2024 08:48:09 -0400 Subject: [PATCH] Add fixes for ALK4 and R4N2 chemistry from Brewer et al. (2023, JGR) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit R4N2 was a common product of alkane, isoprene, and monoterpene oxidation and produced organonitrate SOA but we don’t want ALK4 to produce organonitrate SOA as discusses in https://github.com/geoschem/geos-chem/issues/1625. A fix from Jared Brewer is included here. NOTE: The KPP fullchem mechanism has not been rebuilt with these fixes to facilitate merging these updates up to the latest GEOS-Chem release. These updates will also need to be added to the custom.eqn file. Signed-off-by: Melissa Sulprizio --- CHANGELOG.md | 5 +++ KPP/fullchem/fullchem.eqn | 55 ++++++++++++++++++++++++++++----- KPP/fullchem/fullchem.kpp | 4 +-- run/shared/species_database.yml | 40 +++++++++++++++++++++++- 4 files changed, 93 insertions(+), 11 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index d99e23fb4..5b90e5f9b 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,6 +4,11 @@ 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 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 + ## [14.1.0] - 2023-02-01 ### Added - Added dry deposition updates to Hg0 from Feinberg22 ESPI publication + AMAP emissions diff --git a/KPP/fullchem/fullchem.eqn b/KPP/fullchem/fullchem.eqn index ea05c1393..c3f8ad039 100644 --- a/KPP/fullchem/fullchem.eqn +++ b/KPP/fullchem/fullchem.eqn @@ -108,6 +108,7 @@ FP : Fabien Paulot; fabien.paulot@noaa.gov HOTP: Havala Pye; pye.havala@epa.gov JAF : Jenny Fisher; jennyf@uow.edu.au JAS : Johan Schmidt; johanalbrechtschmidt@gmail.com +JFB : Jared Brewer; jfbrewer@alumni.stanford.edu JMAO: Jingqiu Mao; jmao2@alaska.edu JMM : Jonathan Moch jmoch@g.harvard.edu JPP : Justin Parrella; justin.parrella@gmail.com @@ -134,6 +135,7 @@ REFERENCES (alphabetical order) * Bates2019: Bates and Jacob, Atmos. Chem. Phys., doi:10.5194/acp-19-9613-2019, 2019. * Bates2021a: Bates et al, JGR, https://doi.org/10.1029/2020JD033439, 2021. * Bates2021b: Bates et al, ACP, https://doi.org/10.5194/acp-2021-605, 2021. +* Brewer2023: Brewer et al., JGR, doi:10.1029/2022JD037257, 2023. * Browne2011: Browne et al., Atmos. Chem. Phys., doi:10.5194/acp-11-4209-2011, 2011. * Browne2014: Browne et al., Atmos. Chem. Phys., doi:10.5194/acp-14-1225-2014, 2014. * Chen2017: Chen et al., Geophys. Res. Lett., doi:10.1002/2017GL073812, 2017. @@ -191,6 +193,10 @@ ACTA = IGNORE; {CH3C(O)OH; Acetic acid} AERI = IGNORE; {I; Dissolved iodine} ALD2 = IGNORE; {CH3CHO; Acetaldehyde} ALK4 = IGNORE; {>= C4 alkanes} +ALK4N1 = IGNORE; {RO2 from ALKN2} +ALK4N2 = IGNORE; {RO2NO; >= C4 alkylnitrates from ALK4} +ALK4O2 = IGNORE; {RO2 from ALK4} +ALK4P = IGNORE; {CH3CH2CH2CH2OOH; Peroxide from ALK4O2} AONITA = IGNORE; {Aerosol-phase organic nitrate from aromatic precursors} AROMRO2 = IGNORE; {generic peroxy radical from aromatic oxidation} AROMP4 = IGNORE; {Generic C4 product from aromatic oxidation} @@ -442,7 +448,7 @@ PRPN = IGNORE; {O2NOCH2CH(OOH)CH3; Peroxide from PRN1} PYAC = IGNORE; {CH3COCOOH; Pyruvic acid} R4N1 = IGNORE; {RO2 from R4N2} R4N2 = IGNORE; {RO2NO; >= C4 alkylnitrates} -R4O2 = IGNORE; {RO2 from ALK4} +R4O2 = IGNORE; {RO2 from >= C4 biogenic organics} R4P = IGNORE; {CH3CH2CH2CH2OOH; Peroxide from R4O2} RA3P = IGNORE; {CH3CH2CH2OOH; Peroxide from A3O2} RB3P = IGNORE; {CH3CH(OOH)CH3; Peroxide from B3O2} @@ -585,22 +591,30 @@ C3H8 + OH = A3O2 : GC_TBRANCH_2_acabc(7.60d-12, -585.0 A3O2 + NO = NO2 + HO2 + RCHO : GC_RO2NO_B2_aca(2.90d-12, 350.0d0, 3.0d0); {2019/05/10; Fisher2018; JAF} A3O2 + NO = NPRNO3 : GC_RO2NO_A2_aca(2.90d-12, 350.0d0, 3.0d0); {2019/05/10; Fisher2018; JAF} PO2 + NO = NO2 + HO2 + CH2O + ALD2 : GCARR_ac(2.70d-12, 350.0d0); -ALK4 + OH = R4O2 : GCARR_ac(9.10d-12, -405.0d0); +ALK4 + OH = ALK4O2 : GCARR_ac(9.10d-12, -405.0d0); {2023/05/14; Brewer2023; JFB} +ALK4O2 + NO = NO2 + 0.320ACET + 0.190MEK + + 0.190MO2 + 0.270HO2 + 0.320ALD2 + + 0.140RCHO + 0.050A3O2 + 0.180B3O2 + + 0.320OTHRO2 : GC_RO2NO_B2_aca(2.70d-12, 350.0d0, 4.5d0); {2023/05/14; Brewer2023; JFB} +ALK4O2 + NO = ALK4N2 : GC_RO2NO_A2_aca(2.70d-12, 350.0d0, 4.5d0); {2023/05/14; Brewer2023; JFB} +ALK4N1 + NO = 2.000NO2 + 0.570RCHO + + 0.860ALD2 + 0.570CH2O : GCARR_ac(2.70d-12, 350.0d0); {2023/05/14; Brewer2023; JFB} R4O2 + NO = NO2 + 0.320ACET + 0.190MEK + 0.190MO2 + 0.270HO2 + 0.320ALD2 + 0.140RCHO + 0.050A3O2 + 0.180B3O2 + 0.320OTHRO2 : GC_RO2NO_B2_aca(2.70d-12, 350.0d0, 4.5d0); {2017/02/23; ALK4 lumping fix; BHH} R4O2 + NO = R4N2 : GC_RO2NO_A2_aca(2.70d-12, 350.0d0, 4.5d0); R4N1 + NO = 2.000NO2 + 0.570RCHO + - 0.860ALD2 + 0.570CH2O : GCARR_ac(2.70d-12, 350.0d0); {2017/07/27; Fix C creation; SAS,BHH,MJE} + 0.860ALD2+ 0.570CH2O : GCARR_ac(2.70d-12, 350.0d0); {2017/07/27; Fix C creation; SAS,BHH,MJE} ATO2 + NO = NO2 + CH2O + MCO3 : GCARR_ac(2.80d-12, 300.0d0); {2017/07/27; Fix C creation; SAS,BHH,MJE} KO2 + NO = 0.930NO2 + 0.930ALD2 + - 0.930MCO3 + 0.070R4N2 : GCARR_ac(2.70d-12, 350.0d0); + 0.930MCO3 + 0.070ALK4N2 : GCARR_ac(2.70d-12, 350.0d0); {2023/05/14; Brewer2023; JFB} B3O2 + NO = NO2 + HO2 + ACET : GC_RO2NO_B2_aca(2.70d-12, 360.0d0, 3.0d0); {2019/05/10; Fisher2018; JAF} B3O2 + NO = IPRNO3 : GC_RO2NO_A2_aca(2.70d-12, 360.0d0, 3.0d0); {2019/05/10; Fisher2018; JAF} PRN1 + NO = 2.000NO2 + CH2O + ALD2 : GCARR_ac(2.70d-12, 350.0d0); -ALK4 + NO3 = HNO3 + R4O2 : GCARR_ac(2.80d-12, -3280.0d0); +ALK4 + NO3 = HNO3 + ALK4O2 : GCARR_ac(2.80d-12, -3280.0d0); {2023/05/14; Brewer2023; JFB} R4N2 + OH = R4N1 + H2O : 1.60d-12; +ALK4N2 + OH = ALK4N1 + H2O : 1.60d-12; {2023/05/14; Brewer2023; JFB} ACTA + OH = MO2 + CO2 + H2O : GCARR_ac(3.15d-14, 920.0d0); {2013/02/12; JPL 10-6; BHH,JMAO,EAM} 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} @@ -616,6 +630,8 @@ PO2 + MO2 = HO2 + 0.500ALD2 + 1.250CH2O + 0.250ROH : 5.92d-13; R4O2 + HO2 = R4P : GCARR_ac(7.40d-13, 700.0d0); R4N1 + HO2 = R4N2 : GCARR_ac(7.40d-13, 700.0d0); +ALK4O2 + HO2 = ALK4P : GCARR_ac(7.40d-13, 700.0d0); {2023/05/14; Brewer2023; JFB} +ALK4N1 + HO2 = ALK4N2 : GCARR_ac(7.40d-13, 700.0d0); {2023/05/14; Brewer2023; JFB} ATO2 + HO2 = 0.150MCO3 + 0.150OH + 0.150CH2O + 0.850ATOOH : GCARR_ac(8.60d-13, 700.0d0); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE} KO2 + HO2 = 0.150OH + 0.150ALD2 + @@ -637,6 +653,15 @@ R4N1 + MO2 = NO2 + 0.200CH2O + 0.380ALD2 + 0.290RCHO + 0.150R4O2 + 0.250RCHO + 0.750CH2O + 0.250MOH + 0.250ROH + 0.500HO2 : 8.37d-14; +ALK4O2 + MO2 = 0.160ACET + 0.100MEK + + 0.090MO2 + 0.140HO2 + 0.160ALD2 + + 0.070RCHO + 0.030A3O2 + 0.090B3O2 + + 0.160OTHRO2 + 0.250MEK + 0.750CH2O + + 0.250MOH + 0.250ROH + 0.500HO2 : 8.37d-14; {2023/05/14; Brewer2023; JFB} +ALK4N1 + MO2 = NO2 + 0.200CH2O + 0.380ALD2 + + 0.290RCHO + 0.150R4O2 + 0.250RCHO + + 0.750CH2O + 0.250MOH + 0.250ROH + + 0.500HO2 : 8.37d-14; {2023/05/14; Brewer2023; JFB} ATO2 + MO2 = 0.300HO2 + 0.300CH2O + 0.300MCO3 + 0.200HAC + 0.200CH2O + 0.500MGLY + 0.500MOH : GCARR_ac(7.50d-13, 500.0d0); @@ -694,6 +719,8 @@ RA3P + OH = 0.640OH + 0.360A3O2 + RB3P + OH = 0.791OH + 0.209B3O2 + 0.791ACET : GCARR_ac(8.78d-12, 200.0d0); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE} R4P + OH = 0.791OH + 0.209R4O2 + 0.791RCHO : GCARR_ac(8.78d-12, 200.0d0); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE} +ALK4P + OH = 0.791OH + 0.209ALK4O2 + + 0.791RCHO : GCARR_ac(8.78d-12, 200.0d0); {2023/05/14; Brewer2023; JFB} RP + OH = RCO3 : GCARR_ac(6.13d-13, 200.0d0); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE} PP + OH = 0.791OH + 0.209PO2 + 0.791HAC : GCARR_ac(8.78d-12, 200.0d0); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE} LVOC + OH = OH : GCARR_ac(4.82d-11, -400.0d0); {2017/06/14; Marais2016; EAM} @@ -705,16 +732,23 @@ MCO3 + MO2 = ACTA + CH2O : GCARR_ac(2.00d-13, 500.0d0); R4O2 + MCO3 = MO2 + 0.320ACET + 0.190MEK + 0.270HO2 + 0.320ALD2 + 0.130RCHO + 0.050A3O2 + 0.180B3O2 + 0.320OTHRO2 : GCARR_ac(1.68d-12, 500.0d0); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE} +ALK4O2 + MCO3 = MO2 + 0.320ACET + 0.190MEK + + 0.270HO2 + 0.320ALD2 + 0.130RCHO + + 0.050A3O2 + 0.180B3O2 + 0.320OTHRO2 : GCARR_ac(1.68d-12, 500.0d0); {2023/05/14; Brewer2023; JFB} ATO2 + MCO3 = MO2 + MCO3 + CH2O : GCARR_ac(1.68d-12, 500.0d0); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE} KO2 + MCO3 = MO2 + ALD2 + MCO3 : GCARR_ac(1.68d-12, 500.0d0); B3O2 + MCO3 = MO2 + HO2 + ACET : GCARR_ac(1.68d-12, 500.0d0); R4N1 + MCO3 = MO2 + NO2 + 0.390CH2O + 0.750ALD2 + 0.570RCHO + 0.300R4O2 : GCARR_ac(1.68d-12, 500.0d0); +ALK4N1 + MCO3 = MO2 + NO2 + 0.390CH2O + + 0.750ALD2 + 0.570RCHO + 0.300ALK4O2 : GCARR_ac(1.68d-12, 500.0d0); {2023/05/14; Brewer2023; JFB} PRN1 + MCO3 = MO2 + NO2 + CH2O + ALD2 : GCARR_ac(1.68d-12, 500.0d0); R4O2 + MCO3 = MEK + ACTA : GCARR_ac(1.87d-13, 500.0d0); +ALK4O2 + MCO3 = MEK + ACTA : GCARR_ac(1.87d-13, 500.0d0); {2023/05/14; Brewer2023; JFB} ATO2 + MCO3 = MGLY + ACTA : GCARR_ac(1.87d-13, 500.0d0); {2017/07/27; Fix C creation; SAS,BHH,MJE} KO2 + MCO3 = MEK + ACTA : GCARR_ac(1.87d-13, 500.0d0); R4N1 + MCO3 = RCHO + ACTA + NO2 : GCARR_ac(1.87d-13, 500.0d0); +ALK4N1 + MCO3 = RCHO + ACTA + NO2 : GCARR_ac(1.87d-13, 500.0d0); {2023/05/14; Brewer2023; JFB} PRN1 + MCO3 = RCHO + ACTA + NO2 : GCARR_ac(1.87d-13, 500.0d0); B3O2 + MCO3 = ACET + ACTA : GCARR_ac(1.87d-13, 500.0d0); MCO3 + ETO2 = MO2 + ALD2 + HO2 : GCARR_ac(1.68d-12, 500.0d0); @@ -882,7 +916,7 @@ Cl + C3H8 = HCl + B3O2 : GCARR_ac(6.54d-11, 60.0d0); Cl + C3H8 = HCl + A3O2 : GCARR_ac(8.12d-11, -90.0d0); {2017/09/22; Sherwen2016b;TS,JAS,SDE} Cl + ACET = HCl + ATO2 : GCARR_ac(7.70d-11, -1000.0d0); {2017/09/22; Sherwen2016b;TS,JAS,SDE} Cl + ISOP = HCl + 0.5IHOO1 + 0.5IHOO4 : GCARR_ac(7.60d-11, 500.0d0); {2019/11/06; Sherwen2016b;KHB,TS,JAS,SDE} -Cl + ALK4 = HCl + R4O2 : 2.05d-10; {2017/09/22; Sherwen2016b;TS,JAS,SDE} +Cl + ALK4 = HCl + ALK4O2 : 2.05d-10; {2023/05/14; Brewer2023; JFB} Cl + PRPE {+M} = HCl + PO2 {+M} : GCJPLPR_aa(4.00d-28, 2.8d-10, 0.6d0); {2017/09/22; Sherwen2016b;TS,JAS,SDE} Br + PRPE = HBr + PO2 : 3.60d-12; {2017/09/22; Sherwen2016b;TS,JAS,SDE} I + NO {+M} = INO {+M} : GCJPLPR_aba(1.80d-32, 1.0d0, 1.77d-11, 0.6d0); {2017/09/22; Sherwen2016b;TS,JAS,SDE} @@ -1462,8 +1496,8 @@ AROMP5 + OH = 0.6MGLY + 0.15ACTA + 0.33RCO3 + 0.25CO + 0.52RCOOH : 5.0d-11; {2021/09/29; Bates2021b; KHB,MSL} AROMP5 + O3 = 0.6MGLY + 0.3ACTA + 0.2HCOOH + 0.5CO + 0.95GLYC + 0.1HO2 + 0.1OH : 8.0d-16; {2021/09/29; Bates2021b; KHB,MSL} -AROMP5 = 0.2HO2 + 0.2R4O2 + - 0.2MGLY + 1.2RCHO : 1.5d-3; {2021/09/29; Bates2021b; KHB,MSL} +AROMP5 = 0.2HO2 + 0.2ALK4O2 + + 0.2MGLY + 1.2RCHO : 1.5d-3; {2021/09/29; Bates2021b; KHB,MSL}{2023/05/14; Brewer2023; JFB} // // KHB -- "we still need to include the dummy species for aromatic oxidation // to make the complex SOA code work. Hopefully this will be changed @@ -1629,12 +1663,17 @@ ETP + hv = OH + HO2 + ALD2 : PHOTOL(80); RA3P + hv = OH + HO2 + RCHO : PHOTOL(81); RB3P + hv = OH + HO2 + ACET : PHOTOL(82); R4P + hv = OH + HO2 + RCHO : PHOTOL(83); +ALK4P + hv = OH + HO2 + RCHO : PHOTOL(83); {2023/05/14; Brewer2023; JFB} PP + hv = OH + HO2 + ALD2 + CH2O : PHOTOL(84); RP + hv = OH + HO2 + ALD2 : PHOTOL(85); R4N2 + hv = NO2 + 0.320ACET + 0.190MEK + 0.180MO2 + 0.270HO2 + 0.320ALD2 + 0.130RCHO + 0.050A3O2 + 0.180B3O2 + 0.320OTHRO2 : PHOTOL(98); +ALK4N2 + hv = NO2 + 0.320ACET + 0.190MEK + + 0.180MO2 + 0.270HO2 + 0.320ALD2 + + 0.130RCHO + 0.050A3O2 + 0.180B3O2 + + 0.320OTHRO2 : PHOTOL(98); {2023/05/14; Brewer2023; JFB} MAP + hv = OH + MO2 : PHOTOL(99); Br2 + hv = 2.000Br : PHOTOL(23); {2012/06/07; Parrella2012; JPP} BrO + hv = Br + O : PHOTOL(28); {2014/02/03; Eastham2014; SDE} diff --git a/KPP/fullchem/fullchem.kpp b/KPP/fullchem/fullchem.kpp index e0e6b2183..8a217794d 100644 --- a/KPP/fullchem/fullchem.kpp +++ b/KPP/fullchem/fullchem.kpp @@ -11,8 +11,8 @@ #INCLUDE fullchem.eqn { Chemical reactions for fullchem mechanism } #FAMILIES { Chemical families for prod/loss diagnostic } -POx : O3 + NO2 + 2NO3 + PAN + PPN + MPAN + HNO4 + 3N2O5 + HNO3 + BrO + HOBr + BrNO2 + 2BrNO3 + MPN + ETHLN + MVKN + MCRHN + MCRHNB + PROPNN + R4N2 + PRN1 + PRPN + R4N1 + HONIT + MONITS + MONITU + OLND + OLNN + IHN1 + IHN2 + IHN3 + IHN4 + INPB + INPD + ICN + 2IDN + ITCN + ITHN + ISOPNOO1 + ISOPNOO2 + INO2B + INO2D + INA + IDHNBOO + IDHNDOO1 + IDHNDOO2 + IHPNBOO + IHPNDOO + ICNOO + 2IDNOO + MACRNO2 + ClO + HOCl + ClNO2 + 2ClNO3 + 2Cl2O2 + 2OClO + O + O1D + IO + HOI + IONO + 2IONO2 + 2OIO + 2I2O2 + 3I2O3 + 4I2O4; -LOx : O3 + NO2 + 2NO3 + PAN + PPN + MPAN + HNO4 + 3N2O5 + HNO3 + BrO + HOBr + BrNO2 + 2BrNO3 + MPN + ETHLN + MVKN + MCRHN + MCRHNB + PROPNN + R4N2 + PRN1 + PRPN + R4N1 + HONIT + MONITS + MONITU + OLND + OLNN + IHN1 + IHN2 + IHN3 + IHN4 + INPB + INPD + ICN + 2IDN + ITCN + ITHN + ISOPNOO1 + ISOPNOO2 + INO2B + INO2D + INA + IDHNBOO + IDHNDOO1 + IDHNDOO2 + IHPNBOO + IHPNDOO + ICNOO + 2IDNOO + MACRNO2 + ClO + HOCl + ClNO2 + 2ClNO3 + 2Cl2O2 + 2OClO + O + O1D + IO + HOI + IONO + 2IONO2 + 2OIO + 2I2O2 + 3I2O3 + 4I2O4; +POx : O3 + NO2 + 2NO3 + PAN + PPN + MPAN + HNO4 + 3N2O5 + HNO3 + BrO + HOBr + BrNO2 + 2BrNO3 + MPN + ETHLN + MVKN + MCRHN + MCRHNB + PROPNN + R4N2 + ALK4N2 + PRN1 + PRPN + R4N1 + ALK4N1 + HONIT + MONITS + MONITU + OLND + OLNN + IHN1 + IHN2 + IHN3 + IHN4 + INPB + INPD + ICN + 2IDN + ITCN + ITHN + ISOPNOO1 + ISOPNOO2 + INO2B + INO2D + INA + IDHNBOO + IDHNDOO1 + IDHNDOO2 + IHPNBOO + IHPNDOO + ICNOO + 2IDNOO + MACRNO2 + ClO + HOCl + ClNO2 + 2ClNO3 + 2Cl2O2 + 2OClO + O + O1D + IO + HOI + IONO + 2IONO2 + 2OIO + 2I2O2 + 3I2O3 + 4I2O4; +LOx : O3 + NO2 + 2NO3 + PAN + PPN + MPAN + HNO4 + 3N2O5 + HNO3 + BrO + HOBr + BrNO2 + 2BrNO3 + MPN + ETHLN + MVKN + MCRHN + MCRHNB + PROPNN + R4N2 + ALK4N2 + PRN1 + PRPN + R4N1 + ALK4N1 + HONIT + MONITS + MONITU + OLND + OLNN + IHN1 + IHN2 + IHN3 + IHN4 + INPB + INPD + ICN + 2IDN + ITCN + ITHN + ISOPNOO1 + ISOPNOO2 + INO2B + INO2D + INA + IDHNBOO + IDHNDOO1 + IDHNDOO2 + IHPNBOO + IHPNDOO + ICNOO + 2IDNOO + MACRNO2 + ClO + HOCl + ClNO2 + 2ClNO3 + 2Cl2O2 + 2OClO + O + O1D + IO + HOI + IONO + 2IONO2 + 2OIO + 2I2O2 + 3I2O3 + 4I2O4; PCO : CO; LCO : CO; PSO4 : SO4; diff --git a/run/shared/species_database.yml b/run/shared/species_database.yml index e599abd01..1d0ed703a 100644 --- a/run/shared/species_database.yml +++ b/run/shared/species_database.yml @@ -136,6 +136,44 @@ ALK4: Is_Advected: true Is_Gas: true MW_g: 58.12 +ALK4N1: + Formula: C4H8NO5 + FullName: Peroxy radical from ALK4N2 + Is_Gas: true + MW_g: 150.13 +ALK4N2: + DD_F0: 1.0 + DD_Hstar: 1.7e+4 + Formula: RO2NO + FullName: Lumped alkyl nitrate from ALK4 + Henry_CR: 5800.0 + Henry_K0: 1.0 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 119.10 + WD_RetFactor: 2.0e-2 +ALK4O2: + Formula: C4H9O2 + FullName: Peroxy radical from ALK4 + Is_Gas: true + MW_g: 89.13 +ALK4P: + DD_F0: 1.0 + DD_Hstar: 2.94e+2 + Formula: CH3CH2CH2CH2OOH + FullName: Peroxide from ALK4O2 + Henry_CR: 5200.0 + Henry_K0: 2.94e+2 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 90.14 + WD_RetFactor: 2.0e-2 AONITA: DD_F0: 1.0 DD_Hstar: 2.9e+3 @@ -4097,7 +4135,7 @@ R4N2: WD_RetFactor: 2.0e-2 R4O2: Formula: C4H9O2 - FullName: Peroxy radical from ALK4 + FullName: Peroxy radical from isoprene and MTPA alkyl generation Is_Gas: true MW_g: 89.13 R4P: