diff --git a/KPP/fullchem/CHANGELOG_fullchem.md b/KPP/fullchem/CHANGELOG_fullchem.md index 2a14d5552..0736e17d2 100644 --- a/KPP/fullchem/CHANGELOG_fullchem.md +++ b/KPP/fullchem/CHANGELOG_fullchem.md @@ -4,6 +4,9 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), # Mechanism history +### Added +- 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 + ## [14.3.0] - 2024-02-07 ### Added - Added PH2SO2 and PSO4AQ to track production of SO4 for use in TOMAS diff --git a/KPP/fullchem/fullchem.eqn b/KPP/fullchem/fullchem.eqn index 0f51416f3..f955e5a78 100644 --- a/KPP/fullchem/fullchem.eqn +++ b/KPP/fullchem/fullchem.eqn @@ -116,15 +116,23 @@ Comment format is #DEFVAR A3O2 = IGNORE; {CH3CH2CH2OO; Primary RO2 from C3H8} +ACR = IGNORE; {C3H4O, Acrolein} +ACRO2 = IGNORE; {C3H5O4} +ACO3 = IGNORE; {C3H3O3} ACET = IGNORE; {CH3C(O)CH3; Acetone} ACTA = IGNORE; {CH3C(O)OH; Acetic acid} AERI = IGNORE; {I; Dissolved iodine} ALD2 = IGNORE; {CH3CHO; Acetaldehyde} -ALK4 = IGNORE; {>= C4 alkanes} +ALK4 = IGNORE; {C4+C5 alkanes} +ALK7 = IGNORE; {>= C6 alkanes} AONITA = IGNORE; {Aerosol-phase organic nitrate from aromatic precursors} +APAN = IGNORE; {C3H3NO5; Acryloyl peroxynitrate} +AROMCHO = IGNORE; {C5H6O4} AROMRO2 = IGNORE; {generic peroxy radical from aromatic oxidation} AROMP4 = IGNORE; {Generic C4 product from aromatic oxidation} AROMP5 = IGNORE; {Generic C5 product from aromatic oxidation} +AROMPN = IGNORE; {Lumped aromatic PN} +AROMCO3 = IGNORE; {Lumped aromatic acyl peroxy radical} ATO2 = IGNORE; {CH3C(O)CH2O2; RO2 from acetone} ATOOH = IGNORE; {CH3C(O)CH2OOH; ATO2 peroxide} B3O2 = IGNORE; {CH3CH(OO)CH3; Secondary RO2 from C3H8} @@ -143,6 +151,8 @@ BRO2 = IGNORE; {C6H5O2 ; Peroxy radical from BENZ oxidation} BrSALA = IGNORE; {Br; Fine sea salt bromine} BrSALC = IGNORE; {Br; Course sea salt bromine} BUTDI = IGNORE; {Butenedial} +BUTN = IGNORE; {BUTN; alkyl nitrate from C4H6} +BUTO2 = IGNORE; {C4H7O3} BZCO3 = IGNORE; {benzoylperoxy radical} BZCO3H = IGNORE; {perbenzoic acid} BZPAN = IGNORE; {peroxybenzoyl nitrate} @@ -150,6 +160,7 @@ C2H2 = IGNORE; {C2H2; Ethyne} C2H4 = IGNORE; {Ethylene} C2H6 = IGNORE; {C2H6; Ethane} C3H8 = IGNORE; {C3H8; Propane} +C4H6 = IGNORE; {C4H6; 1,4 butadiene} C4HVP1 = IGNORE; {C4 hydroxy-vinyl-peroxy radicals from HPALDs} C4HVP2 = IGNORE; {C4 hydroxy-vinyl-peroxy radicals from HPALDs} CCl4 = IGNORE; {CCl4; Carbon tetrachloride} @@ -184,6 +195,7 @@ CO = IGNORE; {CO; Carbon monoxide} CO2 = IGNORE; {CO2; Carbon dioxide} CSL = IGNORE; {cresols and xylols} DMS = IGNORE; {(CH3)2S; Dimethylsulfide} +EBZ = IGNORE; {C6H5CH2CH3; Ethylbenzene} EOH = IGNORE; {C2H5OH; Ethanol} ETHLN = IGNORE; {CHOCH2ONO2; Ethanal nitrate} ETHN = IGNORE; {stable hydroxy-nitrooxy-ethane} @@ -194,6 +206,7 @@ ETOO = IGNORE; {hydroxy-peroxy-ethane radical, formed from ethene + OH} ETO2 = IGNORE; {CH3CH2OO; Ethylperoxy radical} ETP = IGNORE; {CH3CH2OOH; Ethylhydroperoxide} FURA = IGNORE; {FURAN conglomerate} +GCO3 = IGNORE; {HOCH2CO3: PHAN peroxyacetyl radical} GLYC = IGNORE; {HOCH2CHO; Glycoaldehyde} GLYX = IGNORE; {CHOCHO; Glyoxal} H = IGNORE; {H; Atomic hydrogen} @@ -203,6 +216,7 @@ H2402 = IGNORE; {C2Br2F4; H-2402} H2O = IGNORE; {H2O; Water vapor} H2O2 = IGNORE; {H2O2; Hydrogen peroxide} HAC = IGNORE; {HOCH2C(O)CH3; Hydroxyacetone} +HACTA = IGNORE; {HOCH2CO2H; hydroxyacetic acid} HBr = IGNORE; {HBr; Hypobromic acid} HC5A = IGNORE; {C5H8O2; Isoprene-4,1-hydroxyaldehyde} HCFC123 = IGNORE; {C2HCl2F3; HCFC-123, R-123, Freon 123} @@ -291,6 +305,36 @@ LBRO2H = IGNORE; {Dummy spc to track oxidation of BRO2 by HO2} LBRO2N = IGNORE; {Dummy spc to track oxidation of BRO2 by NO} LIMO = IGNORE; {C10H16; Limonene} LIMO2 = IGNORE; {RO2 from LIMO} +APINP = IGNORE; +APINN = IGNORE; +PINAL = IGNORE; +PINPAN = IGNORE; +PINONIC = IGNORE; +PINO3H = IGNORE; +C96O2H = IGNORE; +C96N = IGNORE; +BPINO = IGNORE; +BPINN = IGNORE; +BPINP = IGNORE; +BPINOOH = IGNORE; +BPINON = IGNORE; +LIMAL = IGNORE; +LIMN = IGNORE; +LIMKET = IGNORE; +LIMKB = IGNORE; +LIMNB = IGNORE; +LIMPAN = IGNORE; +LIMO2H = IGNORE; +LIMO3H = IGNORE; +MYRCO = IGNORE; +PIN = IGNORE; +APINO2 = IGNORE; +PINO3 = IGNORE; +C96O2 = IGNORE; +BPINO2 = IGNORE; +BPINOO2 = IGNORE; +LIMKO2 = IGNORE; +LIMO3 = IGNORE; LISOPOH = IGNORE; {Dummy spc to track oxidation of ISOP by OH} LISOPNO3 = IGNORE; {Dummy spc to track oxidation of ISOP by NO3} LNRO2H = IGNORE; {Dummy spc to track oxidation of NRO2 by HO2} @@ -314,7 +358,9 @@ MCRHNB = IGNORE; {O2NOCH2C(OH)(CH3)CHO; Hydroxynitrate from MACR} MCRHP = IGNORE; {HOCH2C(OOH)(CH3)CHO; Hydroxy-hydroperoxy-MACR} MCROHOO = IGNORE; {peroxy radical from MACR + OH} MCT = IGNORE; {methylcatechols} +MEKCO3 = IGNORE; {MEK peroxyacetyl radical} MEK = IGNORE; {RC(O)R; Methyl ethyl ketone} +MEKPN = IGNORE; {MEK peroxynitrate, C3PAN1 from MCM} MENO3 = IGNORE; {CH3ONO2; methyl nitrate} MGLY = IGNORE; {CH3COCHO; Methylglyoxal} MO2 = IGNORE; {CH3O2; Methylperoxy radical} @@ -361,6 +407,7 @@ OLND = IGNORE; {Monoterpene-derived NO3-alkene adduct} OLNN = IGNORE; {Monoterpene-derived NO3 adduct} OTHRO2 = IGNORE; {Other C2 RO2 not from C2H6 oxidation} PAN = IGNORE; {CH3C(O)OONO2; Peroxyacetylnitrate} +PHAN = IGNORE; {OCC(=O)OON(=O)=O; peroxyhydroxyacetic nitric anhydride} PHEN = IGNORE; {phenol} PIO2 = IGNORE; {RO2 from MTPA} PIP = IGNORE; {Peroxides from MTPA} @@ -376,14 +423,20 @@ R4N1 = IGNORE; {RO2 from R4N2} R4N2 = IGNORE; {RO2NO; >= C4 alkylnitrates} R4O2 = IGNORE; {RO2 from ALK4} R4P = IGNORE; {CH3CH2CH2CH2OOH; Peroxide from R4O2} +R7O2 = IGNORE; {RO2 from ALK7} +R7N1 = IGNORE; {RO2 from R7N2} +R7P = IGNORE; {Peroxide from R7O2} +R7N2 = IGNORE; {RO2NO; >= C6 alkylnitrates} RA3P = IGNORE; {CH3CH2CH2OOH; Peroxide from A3O2} RB3P = IGNORE; {CH3CH(OOH)CH3; Peroxide from B3O2} RCHO = IGNORE; {CH3CH2CHO; >= C3 aldehydes} RCO3 = IGNORE; {CH3CH2C(O)OO; Peroxypropionyl radical} +RCOOH = IGNORE; {C2H5C(O)OH; > C2 organic acids} RIPA = IGNORE; {HOCH2C(OOH)(CH3)CH=CH2; 1,2-ISOPOOH} RIPB = IGNORE; {HOCH2C(OOH)(CH3)CH=CH2; 4,3-ISOPOOH} RIPC = IGNORE; {C5H10O3; d(1,4)-ISOPOOH} RIPD = IGNORE; {C5H10O3; d(4,1)-ISOPOOH} +RNO3 = IGNORE; {C7H9NO6; lumped aromatic alkyl nitrate} ROH = IGNORE; {C3H7OH; > C2 alcohols} RP = IGNORE; {CH3CH2C(O)OOH; Peroxide from RCO3} SALAAL = IGNORE; {Accumulation mode seasalt aerosol alkalinity} @@ -399,19 +452,22 @@ SO4 = IGNORE; {SO4; Sulfate} SO4s = IGNORE; {SO4 on sea-salt; Sulfate} SOAGX = IGNORE; {CHOCHO; Aerosol-phase glyoxal} SOAIE = IGNORE; {C5H10O3; Aerosol-phase IEPOX} +STYR = IGNORE; {C6H5CHCH2; Styrene} +TLFUONE = IGNORE; {C5H6O2; lumped furanones} +TLFUO2 = IGNORE; {C5H7O5; RO2 from TLFUONE} +TMB = IGNORE; {C6H3(CH3)3; Trimethylbenzenes} TOLU = IGNORE; {C7H8; Toluene} TRO2 = IGNORE; {Peroxy radical from TOLU oxidation} XYLE = IGNORE; {C8H10; Xylene} XRO2 = IGNORE; {Peroxy radical from XYLE oxidation} PH2SO4 = IGNORE; {SO4 from gas-phase chemistry} PSO4AQ = IGNORE; {SO4 from cloud chemistry} - +ZRO2 = IGNORE; {Lumped RO2 from aromatics} #DEFFIX H2 = IGNORE; {H2; Molecular hydrogen} N2 = IGNORE; {N2; Molecular nitrogen} O2 = IGNORE; {O2; Molecular oxygen} -RCOOH = IGNORE; {C2H5C(O)OH; > C2 organic acids} #EQUATIONS // %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -428,9 +484,9 @@ HNO3 + SALCAL = NITs : K_MT(6); // // Cloud // S(IV) --> S(VI) -SO2 + H2O2 = SO4 + PSO4AQ : K_CLD(1); -SO2 + O3 = SO4 + PSO4AQ : K_CLD(2) + SRO3; {Jan 2023; Added SRO3 here; BA} -SO2 {+O2} = SO4 + PSO4AQ : K_CLD(3); {Mn & Fe catalysis + HET_DROP_CHEM()} +SO2 + H2O2 = SO4 : K_CLD(1); +SO2 + O3 = SO4 : K_CLD(2); +SO2 {+O2} = SO4 : K_CLD(3); {Mn & Fe catalysis + HET_DROP_CHEM()} // // HMS CH2O + SO2 = HMS : K_CLD(4); {Sep 2021; Moch2020; MSL} @@ -519,6 +575,50 @@ C3H8 + OH = A3O2 : GCARR_abc(1.97d-12,1.23d0,-675.0d0) 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); +// --- ALK7 chemistry from Lurman et al., 1986 +ALK7 + OH = R7O2 : GCARR_ac(2.00d-11, -359.0d0); +ALK7 + NO3 = HNO3 + R7O2 : 6.0d-17; +R7O2 + NO = NO2 + 0.750RCHO + 0.250R4O2 + + 0.250MEK + 0.750HO2 : GC_RO2NO_B2_aca(2.70d-12, 350.0d0, 7.0d0); +R7O2 + NO = R7N2 : GC_RO2NO_A2_aca(2.70d-12, 350.0d0, 7.0d0); +//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); {} +//R4O2 + MCO3 = MEK + ACTA : GCARR_ac(1.87d-13, 500.0d0); +R7O2 + HO2 = R7P : 3.0d-12; +R7P + OH = 0.500OH + 0.500R7O2 + 0.500RCHO : 1.00d-11; {} +R7N2 + OH = R7N1 + H2O : 4.00d-12; +R7N1 + NO = 2.000NO2 + 0.980CH2O + + 0.650ALD2 + 1.240RCHO : GCARR_ac(4.20d-12, 180.0d0); {} +R7N1 + HO2 = R7N2 : GCARR_ac(7.40d-13, 700.0d0); +//R4N1 + MO2 = NO2 + 0.200CH2O + 0.380ALD2 + +// 0.290RCHO + 0.150R4O2 + 0.250RCHO + +// 0.750CH2O + 0.250MOH + 0.250ROH + +// 0.500HO2 : 8.37d-14; +//R4N1 + MCO3 = MO2 + NO2 + 0.390CH2O + +// 0.750ALD2 + 0.570RCHO + 0.300R4O2 : GCARR_ac(1.68d-12, 500.0d0); +//R4N1 + MCO3 = RCHO + ACTA + NO2 : GCARR_ac(1.87d-13, 500.0d0); +// ----- C4H6 --> APAN --- currently no RO2 RO2 +C4H6 + OH = BUTO2 : GCARR_ac(1.48d-11, 448.0d0); +C4H6 + NO3 = ACR + CH2O + NO2 : 1.03d-13; +C4H6 + O3 = ACR + CH2O : GCARR_ac(1.34d-14,-2283.0d0); +BUTO2 + NO = 0.058BUTN + 0.730ACR + + 0.603CH2O + 0.513HO2 + 0.942NO2 + + 0.326RCHO : GCARR_ac(2.70d-12, 360.0d0); { krt, MCM} +BUTO2 + HO2 = 0.659GLYC + 0.894RCHO : GCARR_ac(1.82d-13,1300d0); {MCM} +BUTN + OH = GLYC + NO2 + CH2O + HO2 + + CO : 3.59d-11; {krt, MCM} +ACR + OH = 0.680ACO3 + 0.255ACRO2 + + 0.065CH2O + 0.065GLYX + 0.425HO2 : 2.00d-11; {krt, MCM} +ACRO2 + NO = GLYC + NO2 + HO2 + CO : GCARR_ac(2.70d-12,360.0d0) ;{krt, MCM} +ACRO2 + HO2 = GLYC + HO2 + CO : GCARR_ac(1.51d-13,1300.0d0) ;{krt, MCM} +ACO3 + HO2 = CO + CH2O + 0.500GLYC + + 0.250HO2 + 0.250OH : GCARR_ac(5.2d-13, 980.0d0) ; {krt, MCM} +ACO3 + NO = HO2 + CO + CH2O + NO2 : GCARR_ac(7.5d-12, 290.0d0) ; {krt, MCM} +ACO3 + NO2 {+M} = APAN : GCJPLPR_abab(9.70d-29, 5.6d+00, 9.3d-12, 1.5d0, 0.6d0); +APAN = ACO3 + NO2 : GCJPLEQ_acabab(9.30d-29, 14000.0d0, 9.7d-29, 5.6d0, 9.3d-12, 1.5d0, 0.6d0); +APAN + OH = GLYC + CO + NO3 : 1.47d-11 ; {krt, MCM} +// ALK4 + OH = R4O2 : GCARR_ac(9.10d-12, -405.0d0); R4O2 + NO = NO2 + 0.340ACET + 0.190MEK + 0.190MO2 + 0.270HO2 + 0.340ALD2 + @@ -556,7 +656,19 @@ KO2 + HO2 = 0.150OH + 0.150ALD2 + 0.150MCO3 + 0.850ATOOH + 0.850MO2 : GC_RO2HO2_aca(2.91d-13, 1300.0d0, 4.0d0); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE; 2023/04/18; Bates2023; KHB} B3O2 + HO2 = RB3P : GC_RO2HO2_aca(2.91d-13, 1300.0d0, 3.0d0); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE} PRN1 + HO2 = PRPN : GC_RO2HO2_aca(2.91d-13, 1300.0d0, 3.0d0); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE} -MEK + OH = KO2 + H2O : GCARR_ac(1.50d-12, -90.0d0); {2023/04/18; Atkinson2006; KHB} +// -------- MEKPN ------------------- +MEK + OH = KO2 + H2O : GCARR_ac(1.50d-12, -90.0d0); {2023/04/18; Atkinson2006; KHB} +KO2 + NO = 0.930NO2 + 0.620ALD2 + + 0.620MCO3 + 0.070R4N2 + + 0.310MEKCO3 + 0.310CH2O : GCARR_ac(2.70d-12, 350.0d0); +MEKCO3 + NO2 {+M} = MEKPN : GCJPLPR_abab(9.70d-29, 5.6d+00, 9.3d-12, 1.5d0, 0.6d0); {JPL Eval 17} +MEKPN = MEKCO3 + NO2 : GCJPLEQ_acabab(9.30d-29, 14000.0d0, 9.7d-29, 5.6d0, 9.3d-12, 1.5d0, 0.6d0); +MEKPN + OH = GLYC + CO + NO2 : 4.51E-12; +MEKCO3 + NO = NO2 + ETOO + CO2 : GCARR_ac(7.50d-12, 290.0d0); +MEKCO3 + HO2 = 0.150O3 + 0.150RCOOH + + 0.440CO2 + 0.440OH + 0.440ETOO + + 0.410RP : GCARR_ac(5.20d-13, 980.0d0); +// MO2 + ETO2 = 0.750CH2O + 0.750ALD2 + HO2 + 0.250MOH + 0.250EOH : 3.00d-13; MO2 + OTHRO2 = 0.750CH2O + 0.750ALD2 + @@ -603,6 +715,19 @@ GLYC + OH = 0.732CH2O + 0.361CO2 + 0.505CO + 0.227OH + 0.773HO2 + 0.134GLYX + 0.134HCOOH : GC_GLYCOH_A_a(8.00d-12); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE} GLYC + OH = HCOOH + OH + CO : GC_GLYCOH_B_a(8.00d-12); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE} +// --- GLYC chemistry --> PHAN - currenty no RO2 RO2 +GLYC + OH = 0.200GLYX + 0.200HO2 + + 0.800GCO3 : 1.0d-11; {krt, MCM} +GLYC + NO3 = GCO3 + HNO3 : GCARR_ac(1.44d-12,-1862.0d0); {krt, MCM} +GCO3 + NO2 {+M} = PHAN : GCJPLPR_abab(9.70d-29, 5.6d+00, 9.3d-12, 1.5d0, 0.6d0); {JPL Eval 17} +PHAN = GCO3 + NO2 : GCJPLEQ_acabab(9.30d-29, 14000.0d0, 9.7d-29, 5.6d0, 9.3d-12, 1.5d0, 0.6d0); +GCO3 + NO = NO2 + HO2 + CH2O : GCARR_ac(7.5d-12,290d0); {krt, MCM} +GCO3 + HO2 = 0.440HO2 + 0.440CH2O + + 0.440OH + 0.560HACTA + 0.150O3 + 0.440CO2 : GCARR_ac(5.2d-13,980d0); {krt,MCM} +GCO3 + NO3 = CH2O + HO2 + NO2 : 4.0d-12; +PHAN + OH = CH2O + CO + NO2 : 1.12d-12; {krt, MCM} +HACTA + OH = CH2O + HO2 : 2.73d-12; {krt, MCM} +// PRPE + NO3 = PRN1 : GCARR_ac(4.59d-13, -1156.0d0); GLYX + OH = HO2 + 2.000CO : GCARR_ac(3.10d-12, 340.0d0); {2013/03/22; Paulot2009; FP,EAM,JMAO,MJE} MGLY + OH = MCO3 + CO : GCARR_ac(1.90d-12, 575.0d0); {2023/04/18; Atkinson2006; KHB} @@ -864,46 +989,126 @@ CH3CHOO + NO2 = ALD2 + NO3 : 4.25d-12; CH3CHOO + SO2 = ALD2 + SO4 + PH2SO4 : 2.65d-11; {2015/09/25; Millet2015; DBM,EAM; 2023/04/18; JPL 19-5; KHB} CH3CHOO + H2O = ALD2 + H2O2 : 6.00d-18; {2015/09/25; Millet2015; DBM,EAM} CH3CHOO + H2O = ACTA : 1.00d-17; {2015/09/25; Millet2015; DBM,EAM} -MTPA + OH = PIO2 : GCARR_ac(1.21d-11, 440.0d0); {2017/03/23; IUPAC2010; EVF} -MTPO + OH = PIO2 : GCARR_ac(1.21d-11, 440.0d0); {2017/03/23; IUPAC2010; EVF} -PIO2 + NO = 0.820HO2 + 0.820NO2 + - 0.230CH2O + 0.430RCHO + 0.110ACET + - 0.440MEK + 0.070HCOOH + 0.120MONITS + - 0.060MONITU : 4.00d-12; {2017/07/14; Browne2014; KRT,JAF,CCM,EAM,KHB,RHS} -PIO2 + HO2 = PIP : 1.50d-11; {2017/03/23; Roberts1992; EVF} -PIO2 + MO2 = HO2 + 0.750CH2O + 0.250MOH + - 0.250ROH + 0.750RCHO + 0.750MEK : GCARR_ac(3.56d-14, 708.0d0); {2017/07/14; Roberts1992; KRT,JAF,CCM,EAM,KHB,RHS} -PIO2 + MCO3 = 0.500HO2 + 0.500MO2 + CO2 + - RCHO + 1.125MEK + RCOOH : GCARR_ac(7.40d-13, 765.0d0); {2017/03/23; Roberts1992; EVF; 2022/07/01; 2023/04/18; Bates2023; KHB} -PIO2 + NO3 = HO2 + NO2 + RCHO + MEK : 1.20d-12; {2017/03/23; Roberts1992; EVF} -MTPA + O3 = 0.850OH + 0.100HO2 + - 0.620KO2 + 0.140CO + 0.020H2O2 + - 0.650RCHO + 0.530MEK : GCARR_ac(5.00d-16, -530.0d0); {2017/07/14; Atkinson2003; KRT,JAF,CCM,EAM,KHB,RHS} -MTPO + O3 = 0.850OH + 0.100HO2 + - 0.620KO2 + 0.140CO + 0.020H2O2 + - 0.650RCHO + 0.530MEK : GCARR_ac(5.00d-16, -530.0d0); {2017/07/14; Atkinson2003; KRT,JAF,CCM,EAM,KHB,RHS} +// Updated Monoterpene chemistry MTPA + NO3 = 0.100OLNN + 0.900OLND : GCARR_ac(8.33d-13, 490.0d0); {2017/07/14; Fisher2016; KRT,JAF,CCM,EAM,KHB,RHS} MTPO + NO3 = 0.100OLNN + 0.900OLND : GCARR_ac(8.33d-13, 490.0d0); {2017/07/14; Fisher2016; KRT,JAF,CCM,EAM,KHB,RHS} -LIMO + OH = LIMO2 : GCARR_ac(4.20d-11, 401.0d0); {2017/07/14; Gill2002; KRT,JAF,CCM,EAM,KHB,RHS} -LIMO + O3 = 0.850OH + 0.100HO2 + - 0.160OTHRO2 + 0.420KO2 + 0.020H2O2 + - 0.140CO + 0.460PRPE + 0.040CH2O + - 0.790MACR + 0.010HCOOH + 0.070RCOOH : GCARR_ac(2.95d-15, -783.0d0); {2017/07/14; Atkinson2003; KRT,JAF,CCM,EAM,KHB,RHS} LIMO + NO3 = 0.500OLNN + 0.500OLND : 1.22d-11; {2017/07/14; Fry2014,Atkinson2003; KRT,JAF,CCM,EAM,KHB,RHS} -LIMO2 + NO = 0.686HO2 + 0.780NO2 + - 0.220MONITU + 0.289PRPE + 0.231CH2O + - 0.491RCHO + 0.058HAC + 0.289MEK : 4.00d-12; {2017/07/14; Browne2014,Roberts1992; KRT,JAF,CCM,EAM,KHB,RHS} -LIMO2 + HO2 = PIP : 1.50d-11; {2017/07/14; Roberts1992; KRT,JAF,CCM,EAM,KHB,RHS} -LIMO2 + MO2 = HO2 + 0.192PRPE + - 1.040CH2O + 0.308MACR + 0.250MOH + - 0.250ROH : GCARR_ac(3.56d-14, 708.0d0); {2017/07/14; Roberts1992; KRT,JAF,CCM,EAM,KHB,RHS} -LIMO2 + MCO3 = 0.500HO2 + 0.500MO2 + - 0.192PRPE + 0.385CH2O + 0.308MACR + - 0.500RCOOH : GCARR_ac(7.40d-13, 765.0d0); {2017/07/14; Roberts1992; KRT,JAF,CCM,EAM,KHB,RHS} -LIMO2 + NO3 = HO2 + NO2 + 0.385PRPE + - 0.385CH2O + 0.615MACR : 1.20d-12; {2017/07/14; Roberts1992; KRT,JAF,CCM,EAM,KHB,RHS} -PIP + OH = 0.490OH + 0.440R4O2 + - 0.080RCHO + 0.410MEK : GCARR_ac(3.40d-12, 190.0d0); {2017/07/14; Goliff2013; KRT,JAF,CCM,EAM,KHB,RHS} +LIMO + OH = LIMO2 : GCARR_ac(4.20d-11, 401.0d0); +LIMO + O3 = 0.865OH + 0.15CO + 0.15AROMRO2 + + 0.27LIMAL + 0.715LIMO3 : GCARR_ac(2.95d-15, -783.0d0); +MTPO + OH = 0.15APINO2 + 0.15BPINO2 + + 0.2LIMO2 + 0.5PIO2 : GCARR_ac(1.21d-11, 440.0d0); +MTPO + O3 = 0.5ACET + 0.8OH + 0.1CH2O + + 0.5MEK + 0.15MVK + 0.4MYRCO + 0.5AROMRO2 + + 0.05HO2 + 0.3KO2 + 0.3RCHO : GCARR_ac(2.7d-15, -520.0d0); +MTPA + OH = 0.075LIMO2 + 0.67APINO2 + + 0.255BPINO2 : GCARR_ac(1.34d-11, 410.0d0); +MTPA + O3 = 0.65OH + 0.5APINO2 + + 0.1BPINOO2 + 0.2BPINO + 0.2PINAL + + 0.1CH2OO + 0.1CO + 0.1CH2O : GCARR_ac(8.22d-16, -640.0d0); +APINO2 + HO2 = APINP : GCARR_ac(2.66d-13, 1300.0d0); +APINO2 + NO = 0.25APINN + 0.75PINAL + + 0.75NO2 + 0.75HO2 : GCARR_ac(2.7d-12, 360.0d0); +APINO2 + NO3 = PINAL + NO2 + HO2 : 2.3d-12 ; +APINP + OH = 0.4PINO3 + 0.6APINO2 : 1.83d-11 ; +APINN + OH = 0.5PINAL + 0.5NO2 + 0.5HO2 + + 0.5C96N + 0.5CH2O + 0.5AROMRO2 : 5.50d-12 ; +PINAL + NO3 = HNO3 + PINO3 : 2.0d-14 ; +PINAL + OH = PINO3 : GCARR_ac(5.2d-12, 600.0d0); +PINO3 + HO2 = 0.44OH + 0.15O3 + 0.44C96O2 + + 0.41PINO3H + 0.15PINONIC : GCARR_ac(2.66d-13, 1300.0d0); +PINO3 + NO = NO2 + CO2 + C96O2 : GCARR_ac(2.7d-12, 360.0d0); +PINO3 + NO2 = PINPAN : GCJPLPR_abab(9.70d-29, 5.6d+00, 9.3d-12, 1.5d0, 0.6d0); +PINPAN = PINO3 + NO2 : GCJPLEQ_acabab(9.30d-29, 14000.0d0, 9.7d-29, 5.6d0, 9.3d-12, 1.5d0, 0.6d0); +PINO3 + NO3 = NO2 + CO2 + C96O2 : 2.3d-12 ; +PINO3H + OH = PINO3 : 9.73d-12 ; +PINONIC + OH = CO2 + C96O2 : 6.65d-12 ; +C96O2 + HO2 = C96O2H : GCARR_ac(2.66d-13, 1300.0d0); +C96O2 + NO = 0.16C96N + 0.84NO2 + + 0.84AROMRO2 + 0.84ACET + 0.84CH2O + + 0.84RCO3 + 0.42MEK : GCARR_ac(2.7d-12, 360.0d0); +C96O2 + NO3 = NO2 + AROMRO2 + ACET + CH2O + + RCO3 + 0.5MEK : 2.3d-12 ; +C96O2 + MO2 = HO2 + 0.75CH2O + 0.25MOH + + 0.25C96O2H + 0.75AROMRO2 + 0.75ACET + + 0.75CH2O + 0.75RCO3 + 0.375MEK : GCARR_ac(3.75d-13, 500.0d0); +C96O2H + OH = 0.5C96O2 + 0.5AROMRO2 + + 0.5ACET + 0.5CH2O + 0.5RCO3 + 0.25MEK : 2.6d-11 ; +C96N + OH = 0.5NO2 + 0.5MONITS + + 0.55AROMRO2 + 0.4ACET + 0.4CH2O + 0.4RCO3 + + 0.3MEK : 2.88d-12 ; +BPINO2 + HO2 = BPINP : GCARR_ac(2.66d-13, 1300.0d0); +BPINO2 + NO = 0.25BPINN + 0.75CH2O + + 0.75NO2 + 0.75HO2 + 0.75BPINO : GCARR_ac(2.7d-12, 360.0d0); +BPINO2 + NO3 = CH2O + NO2 + HO2 + BPINO : 2.3d-12 ; +BPINN + OH = 0.5BPINON + 0.5AROMRO2 + CH2O + + 0.5NO2 + 0.5HO2 + 0.5BPINO : 4.7d-12 ; +BPINP + OH = BPINO2 : 1.33d-11 ; +BPINO + OH = BPINOO2 : 1.55d-11 ; +BPINOO2 + HO2 = BPINOOH : GCARR_ac(2.66d-13, 1300.0d0); +BPINOO2 + NO = BPINON : GCARR_ac(4.32d-13, 360.0d0); +BPINOO2 + NO = NO2 + HO2 + 0.27LIMO3 + + 0.6ACET + 0.6RCHO + 0.6R4O2 : GCARR_ac(2.27d-12, 360.0d0); +BPINOO2 + MO2 = HO2 + 0.23LIMO3 + 0.4ACET + + 0.4RCHO + 0.4R4O2 + 0.75CH2O + 0.25MOH + + 0.25BPINOOH : GCARR_ac(3.75d-13, 500.0d0); +BPINOO2 + NO3 = NO2 + HO2 + 0.27LIMO3 + + 0.6ACET + 0.6RCHO + 0.6R4O2 : 2.3d-12 ; +BPINOOH + OH = BPINOO2 : 8.59d-11 ; +BPINON + OH = 0.5MONITS + 0.5NO2 + + 0.085LIMO3 + 0.3ACET + 0.3RCHO + 0.3R4O2 : 3.24d-12 ; +LIMO2 + HO2 = 0.37LIMKET + 0.63LIMAL : GCARR_ac(2.66d-13, 1300.0d0); +LIMO2 + NO = 0.25LIMN + 0.75NO2 + 0.75HO2 + 0.28LIMKET + 0.47LIMAL : GCARR_ac(2.7d-12, 360.0d0); +LIMO2 + NO3 = NO2 + HO2 + 0.37LIMKET + 0.63LIMAL : 2.3d-12 ; +LIMAL + OH = LIMO3 : 1.1d-10 ; +LIMAL + O3 = 0.3LIMKB + 0.33CH2OO + 0.67CH2O + 0.6LIMO3 + 0.6OH : 8.3d-18 ; +LIMAL + NO3 = AROMRO2 + LIMNB : 2.6d-13 ; +LIMKET + OH = LIMKO2 : 9.97d-11 ; +LIMKET + O3 = 0.27LIMKO2 + 0.865OH + 0.73LIMO3 : 1.5d-16 ; +LIMKET + NO3 = LIMNB + AROMRO2 : 9.4d-12 ; +LIMN + OH = 0.5LIMNB + 0.32LIMO3 + 0.18LIMKO2 + 0.5NO2 : 1.1d-10 ; +LIMN + O3 = CH2O + 0.5NO2 + 0.4LIMO3 + 0.5LIMNB : 8.3d-18 ; +LIMN + NO3 = NO2 + LIMNB + AROMRO2 : 2.6d-13 ; +LIMKO2 + NO = 0.16LIMNB + 0.84NO2 + 0.84LIMKB + 0.84HO2 : GCARR_ac(2.7d-12, 360.0d0); +LIMKO2 + HO2 = LIMO3H : GCARR_ac(2.66d-13, 1300.0d0); +LIMKO2 + NO3 = NO2 + LIMKB + HO2 : 2.3d-12 ; +LIMKO2 + MO2 = 0.75LIMKB + 0.25LIMO3H + 0.75CH2O + 0.25MOH + HO2 : GCARR_ac(3.75d-13, 500.0d0); +LIMKB + OH = LIMO3 : 3.6d-11 ; +LIMKB + NO3 = NO2 + LIMO3 : GCARR_ac(1.22d-11, -1862.0d0); +LIMNB + OH = 0.5MONITS + 0.5NO2 + 0.5LIMO3 : 6.3d-12 ; +LIMO3 + HO2 = 0.44OH + 0.15O3 + 0.44CO2 + 0.44MCO3 + 0.44RCHO + 0.176CH2O + 0.352R4O2 + 0.41LIMO3H + 0.15LIMO2H : GCARR_ac(2.66d-13, 1300.0d0); +LIMO3 + NO = NO2 + CO2 + MCO3 + RCHO + 0.4CH2O + 0.8R4O2 : GCARR_ac(2.7d-12, 360.0d0); +LIMO3 + NO2 = LIMPAN : GCJPLPR_abab(9.70d-29, 5.6d+00, 9.3d-12, 1.5d0, 0.6d0); +LIMPAN = LIMO3 + NO2 : GCJPLEQ_acabab(9.30d-29, 14000.0d0, 9.7d-29, 5.6d0, 9.3d-12, 1.5d0, 0.6d0); +LIMO3 + NO3 = NO2 + CO2 + MCO3 + RCHO + 0.4CH2O + 0.8R4O2 : 2.3d-12 ; +LIMO3H + OH = LIMO3 : 9.73d-12 ; +LIMO2H + OH = CO2 + MCO3 + RCHO + 0.4CH2O + 0.8R4O2 : 6.65d-12 ; +PIO2 + HO2 = PIP : GCARR_ac(2.66d-13, 1300.0d0); +PIO2 + NO = PIN : GCARR_ac(6.75d-13, 360.0d0); +PIO2 + NO = NO2 + HO2 + 0.45MVK + 0.45ACET + 0.1CH2O + 0.675MYRCO : GCARR_ac(2.03d-12, 360.0d0); +PIO2 + NO3 = NO2 + HO2 + 0.45MVK + 0.45ACET + 0.1CH2O + 0.675MYRCO : 2.3d-12 ; +PIP + OH = 0.3OH + 0.7AROMRO2 + 0.3MVK + 0.3ACET + 0.1CH2O + 0.78MYRCO : GCARR_ac(6.05d-12, 440.0d0); +PIP + O3 = 0.3OH + 0.7AROMRO2 + 0.3MVK + 0.3ACET + 0.1CH2O + 0.78MYRCO : GCARR_ac(1.35d-15, -520.0d0); +PIP + NO3 = 0.5OLNN + 0.5NO2 + 0.15OH + 0.35AROMRO2 + 0.15MVK + 0.15ACET + 0.05CH2O + 0.39MYRCO : GCARR_ac(1.06d-12, 490.0d0); +PIN + OH = 0.7AROMRO2 + 0.7MONITU + 0.3NO2 + 0.3MYRCO : GCARR_ac(6.05d-12, 440.0d0); +PIN + O3 = 0.7AROMRO2 + 0.7MONITU + 0.3NO2 + 0.3MYRCO : GCARR_ac(1.35d-15, -520.0d0); +PIN + NO3 = 0.5OLNN + 1.15NO2 + 0.35AROMRO2 + 0.35MONITU + 0.15MYRCO : GCARR_ac(1.06d-12, 490.0d0); +MYRCO + OH = HO2 + AROMRO2 + 1.5CH2O + MEK + 0.5ACET + 0.5MVK + 0.5GLYC : GCARR_ac(6.05d-12, 440.0d0); +MYRCO + O3 = OH + AROMRO2 + 1.5CH2O + MEK + 0.5ACET + 0.5MVK + 0.5GLYC : GCARR_ac(1.35d-15, -520.0d0); +MYRCO + NO3 = 0.5OLNN + 0.5NO2 + 0.5HO2 + 0.5AROMRO2 + 0.75CH2O + 0.5MEK + 0.25ACET + 0.25MVK + 0.25GLYC: GCARR_ac(1.06d-12, 490.0d0); +APINO2 + MO2 = PINAL + 1.75HO2 + 0.25MOH + 0.75CH2O : GCARR_ac(3.75d-13, 500.0d0); +APINO2 + MCO3 = PINAL + HO2 + 0.1ACTA + 0.9CO2 + 0.9MO2 : GCARR_ac(1.87d-12, 500.0d0); +BPINO2 + MO2 = 1.75HO2 + 0.25MOH + 1.75CH2O + BPINO : GCARR_ac(3.75d-13, 500.0d0); +BPINO2 + MCO3 = BPINO + CH2O + HO2 + 0.1ACTA + 0.9CO2 + 0.9MO2 : GCARR_ac(1.87d-12, 500.0d0); +LIMO2 + MO2 = 0.37LIMKET + 0.63LIMAL + 1.75HO2 + 0.25MOH + 0.75CH2O : GCARR_ac(3.75d-13, 500.0d0); +LIMO2 + MCO3 = 0.37LIMKET + 0.63LIMAL + HO2 + 0.1ACTA + 0.9CO2 + 0.9MO2 : GCARR_ac(1.87d-12, 500.0d0); +PIO2 + MO2 = 0.45MVK + 0.45ACET + 0.675MYRCO + 1.75HO2 + 0.25MOH + 0.85CH2O : GCARR_ac(3.75d-13, 500.0d0); +PIO2 + MCO3 = 0.45MVK + 0.45ACET + 0.1CH2O + 0.675MYRCO + HO2 + 0.1ACTA + 0.9CO2 + 0.9MO2 : GCARR_ac(1.87d-12, 500.0d0); +PINO3 + MO2 = CH2O + 0.75HO2 + 0.25PINONIC + 0.75C96O2 + 0.75CO2 : GCARR_ac(1.87d-12, 500.0d0); +PINO3 + MCO3 = C96O2 + 2CO2 + MO2 : GCARR_ac(3.75d-14, 500.0d0); +LIMO3 + MO2 = 0.75HO2 + CH2O + 0.75CO2 + 0.75MCO3 + 0.75RCHO + 0.3CH2O + 0.6R4O2 + 0.25LIMO2H : GCARR_ac(1.87d-12, 500.0d0); +LIMO3 + MCO3 = CO2 + MO2 + MCO3 + RCHO + 0.4CH2O + 0.8R4O2 : GCARR_ac(3.75d-14, 500.0d0); +// OLNN + NO = HO2 + NO2 + MONITS : 4.00d-12; {2017/07/14; Browne2014,Goliff2013; KRT,JAF,CCM,EAM,KHB,RHS} OLND + NO = 2.000NO2 + 0.287CH2O + 1.240RCHO + 0.464MEK : 4.00d-12; {2017/07/14; Goliff2013; KRT,JAF,CCM,EAM,KHB,RHS} @@ -1314,6 +1519,34 @@ NAP + OH = NRO2 + OH : GCARR_ac(1.56d-11, 117.0d0); NRO2 + HO2 = LNRO2H + HO2 : GCARR_ac(1.40d-12, 700.0d0); {2013/08/12; Pye2010; HOTP} NRO2 + NO = LNRO2N + NO : GCARR_ac(2.60d-12, 350.0d0); {2013/08/12; Pye2010; HOTP} // +// --- RCOOH chemistry (KRT) +RCOOH + OH = ETO2 + CO2 + H2O : 1.20d-12; {2022/10/22; krt} +// +// ----- STYR/EBZ/TMB chemistry (Bates et al., 2021) +STYR + OH = 0.300ZRO2 + 0.700AROMRO2 + + 0.700HO2 + CH2O + 0.700BALD : 5.8d-11; {krt, Bates et al., 2021} +STYR + NO3 = AROMRO2 + NO2 + CH2O + BALD : 1.5d-12; {krt, Bates et al., 2021} +STYR + O3 = 0.500CH2OO + 0.500CH2O + + 0.620BALD + 0.100BENZ + 0.280BENZO2 + + 0.180CO + 0.180OH + 0.100HO2 : 1.7d-17; {krt, Bates et al., 2021} +EBZ + OH = 0.813AROMRO2 + 0.250CH2O + + 0.070ZRO2 + 0.180CSL + 0.400ALD2 + + 0.400AROMP5 + 0.800AROMP4 + 0.1800HO2 : 7.0d-12; {krt, Bates et al., 2021} +EBZ + NO3 = AROMRO2 + HNO3 + CH2O + BALD : 1.2d-16; {krt, Bates et al., 2021} +TMB + OH = 0.930AROMRO2 + 0.120CH2O + + 0.050ZRO2 + 0.030CSL + 0.600AROMP5 + + 0.375AROMP4 + 0.250MGLY + 0.100GLYX + + 0.500RCOOH + 0.120CO + 0.030HO2 + + 0.150TLFUONE : 3.92d-11; {krt, Bates et al., 2021} +TMB + NO3 = AROMRO2 + HNO3 + + 0.400AROMP5 + BALD : 1.4d-15; {krt, Bates et al., 2021} +// +// ------ Lumped aromatic nitrate ---- +ZRO2 + NO = 0.110RNO3 + 0.890BALD + + 0.890NO2 + HO2 : GCARR_ac(2.7d-12,360.0d0);{MCM} +ZRO2 + HO2 = BALD + OH : GCARR_ac(1.5d-13,1310.0d0);{MCM} +RNO3 + OH = BALD + NO2 + HO2 : 7.16d-11;{MCM} +// // --- C2H2 & C2H4 chemistry (per KHB) C2H4 + O3 = CH2O + CH2OO : GCARR_abc(1.20d-14, 0.0d0, -2630.0d0); {2021/09/22; Kwon2020; KHB,MSL; 2023/04/18; JPL 19-5; KHB} C2H4 + OH = ETOO : GCJPLPR_abab(1.10d-28, 3.5d+00, 8.4d-12, 1.75d0, 0.5d0); {2021/09/22; Kwon2020; KHB,MSL} @@ -1348,6 +1581,18 @@ AROMRO2 + NO = NO2 + HO2 : GCARR_abc(2.60d-12, 0.0d+00, 365.0d AROMRO2 + NO3 = NO2 + HO2 : 2.30d-12; {2021/09/29; Bates2021b; KHB,MSL} AROMRO2 + MO2 = CH2O + HO2 + HO2 : GCARR_abc(1.70d-14, 0.0d0, 220.0d0); {2021/09/29; Bates2021b; KHB,MSL} AROMRO2 + MCO3 = MO2 + HO2 + CO2 : GCARR_abc(4.20d-14, 0.0d0, 220.0d0); {2021/09/29; Bates2021b; KHB,MSL; 2022/07/01; fix C accounting; KHB} +//-----Lumped aromatic PN------ +TLFUONE + OH = TLFUO2 : 6.9d-11; +TLFUO2 + NO = NO2 + AROMCHO + HO2 : GCARR_abc(2.7d-12,0.0d0,360.0d0); +TLFUO2 + HO2 = AROMCHO : GCARR_abc(2.05d-13,0.0d0,1300.0d0); +AROMCHO + OH = AROMCO3 : 7.09E-11; +AROMCO3 + NO = NO2 + RCO3 + 2CO2 : GCARR_abc(7.50d-12,0.0d0,290.0d0); +AROMCO3 + HO2 = 0.15O3 + 0.15RCOOH + + 0.44CO2 + 0.44OH + 0.44RCO3+ 0.41RP : GCARR_abc(5.20d-13,0.0d0,980.0d0); +AROMCO3 + NO2 {+M} = AROMPN : GC_PAN_acac(3.28d-28, -6.87d0, 1.125d-11, -1.105d0, 0.3d0); {Same as BZPAN} +AROMPN = AROMCO3 + NO2 : GC_PAN_abab(1.10d-5, -10100.0d0, 1.90d+17, -14100.0d0, 0.3d0)*0.67d0; {Same as BZPAN} +AROMPN + OH = 2CO + NO2 + MCO3 + CH2O : 1.0d-14; {MCM for ACCOMEPAN} +//------ PHEN + OH = 0.06BENZO + 0.06GLYX + 0.18AROMP4 + 0.14AROMRO2 + 0.8MCT + 0.8HO2 : GCARR_abc(4.70d-13, 0.0d0, 1220.0d0); {2021/09/29; Bates2021b; KHB,MSL} @@ -1545,6 +1790,10 @@ 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} +APAN + hv = ACO3 + NO2 : PHOTOL(59); {2014/05/23; Eastham2014; JMAO,SDE} +ACR + hv = 0.700CO + 0.300HO2 + + 0.300CH2O + 0.400C2H4 + 0.300ACO3 : PHOTOL(66); +AROMCHO + hv = HO2 + CO + MCO3 + CH2O : PHOTOL(70); {2019/05/10; Fisher2018; JAF} 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); @@ -1568,12 +1817,16 @@ 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 + 1.500RCHO : PHOTOL(83); {2023/04/18; Bates2023; KHB} +R7P + hv = OH + HO2 + RCHO : PHOTOL(83); PP + hv = OH + HO2 + ALD2 + CH2O : PHOTOL(84); RP + hv = OH + HO2 + ALD2 + MO2 : PHOTOL(85); {2023/04/18; Bates2023; KHB} R4N2 + hv = NO2 + 0.340ACET + 0.190MEK + 0.190MO2 + 0.270HO2 + 0.340ALD2 + 0.150RCHO + 0.050A3O2 + 0.190B3O2 + 0.340OTHRO2 : PHOTOL(98); {2023/04/18; Bates2023; KHB} +R7N2 + hv = NO2 + 0.348ALD2 + 1.558RCHO + + 0.326MCO3 + 0.326RCO3 + 0.326HO2 : PHOTOL(98); +RNO3 + hv = BALD + NO2 + HO2 + H2O : PHOTOL(98); MAP + hv = OH + MO2 + CO2 : PHOTOL(99); {2023/04/18; Bates2023; KHB} Br2 + hv = 2.000Br : PHOTOL(23); {2012/06/07; Parrella2012; JPP} BrO + hv = Br + O : PHOTOL(28); {2014/02/03; Eastham2014; SDE} @@ -1726,3 +1979,19 @@ 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 } +PINAL + hv = CO + HO2 + C96O2 : PHOTOL(168) ; +PINO3H + hv = OH + CO2 + C96O2 : PHOTOL(169) ; +PINONIC + hv = OH + CO2 + C96O2 : PHOTOL(170) ; +C96O2H + hv = OH + AROMRO2 + ACET + + CH2O + RCO3 + 0.5MEK : PHOTOL(171) ; +BPINP + hv = OH + CH2O + HO2 + BPINO : PHOTOL(172) ; +BPINOOH + hv = OH + HO2 + 0.27LIMO3 + + 0.6ACET + 0.6RCHO + 0.6R4O2 : PHOTOL(173) ; +LIMO3H + hv = OH + CO2 + MCO3 + RCHO + + 0.4CH2O + 0.8R4O2 : PHOTOL(174) ; +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) ; \ No newline at end of file diff --git a/run/GCClassic/geoschem_config.yml.templates/geoschem_config.yml.fullchem b/run/GCClassic/geoschem_config.yml.templates/geoschem_config.yml.fullchem index a4af8ecd6..802e2a129 100644 --- a/run/GCClassic/geoschem_config.yml.templates/geoschem_config.yml.fullchem +++ b/run/GCClassic/geoschem_config.yml.templates/geoschem_config.yml.fullchem @@ -123,18 +123,29 @@ operations: transported_species: - ACET - ACTA + - ACR - AERI - ALD2 - ALK4 + - ALK7 - AONITA + - APAN + - APINP + - APINN - AROMP4 - AROMP5 + - AROMPN - ATOOH - BALD - BCPI - BCPO - BENZ - BENZP + - BPINO + - BPINN + - BPINP + - BPINOOH + - BPINON - Br - Br2 - BrCl @@ -144,12 +155,16 @@ operations: - BrSALA - BrSALC - BUTDI + - BUTN - BZCO3H - BZPAN + - C96O2H + - C96N - C2H2 - C2H4 - C2H6 - C3H8 + - C4H6 - CCl4 - CFC11 - CFC113 @@ -184,6 +199,7 @@ operations: - DST2 - DST3 - DST4 + - EBZ - EOH - ETHLN - ETHN @@ -259,7 +275,15 @@ operations: - ISOP - ITCN - ITHN + - LIMAL + - LIMKB + - LIMKET + - LIMN + - LIMNB - LIMO + - LIMO2H + - LIMO3H + - LIMPAN - LVOC - LVOCOA - MACR @@ -272,6 +296,7 @@ operations: - MCRHP - MCT - MEK + - MEKPN - MENO3 - MGLY - MOH @@ -291,6 +316,7 @@ operations: - MVKHP - MVKN - MVKPC + - MYRCO - N2O - N2O5 - NH3 @@ -310,7 +336,13 @@ operations: - OIO - PAN - pFe + - PHAN - PHEN + - PIN + - PINAL + - PINONIC + - PINO3H + - PINPAN - PIP - PP - PPN @@ -320,13 +352,17 @@ operations: - PYAC - R4N2 - R4P + - R7N2 + - R7P - RA3P - RB3P - RCHO + - RCOOH - RIPA - RIPB - RIPC - RIPD + - RNO3 - RP - SALA - SALAAL @@ -341,6 +377,8 @@ operations: - SOAIE - SOAP - SOAS + - STYR + - TMB - TOLU - XYLE diff --git a/run/shared/species_database.yml b/run/shared/species_database.yml index 7788822fb..6fa87c5a4 100644 --- a/run/shared/species_database.yml +++ b/run/shared/species_database.yml @@ -18,6 +18,18 @@ ACET: Is_Gas: true Is_Photolysis: true MW_g: 58.09 +ACR: + DD_F0: 1.0 + DD_Hstar: 7.3 + Formula: C3H4O + FullName: Acrolein + Henry_CR: 5100.0 + Henry_K0: 7.3 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + MW_g: 56.06 ACTA: DD_F0: 1.0 DD_Hstar: 4.1e+3 @@ -31,6 +43,16 @@ ACTA: Is_WetDep: true MW_g: 60.06 WD_RetFactor: 2.0e-2 +ACO3: + Formula: C3H3O3 + FullName: Peroxyacetyl radical for APAN + Is_Gas: true + MW_g: 87.054 +ACRO2: + Formula: C3H5O4 + FullName: Peroxy radical from ACR + Is_Gas: true + MW_g: 105.07 AERI: DD_DvzAerSnow: 0.03 DD_DvzMinVal: [0.01, 0.01] @@ -47,6 +69,20 @@ AERI: WD_KcScaleFac: [1.0, 0.5, 1.0] WD_RainoutEff: [1.0, 0.0, 1.0] WD_RainoutEff_Luo: [0.4, 0.0, 1.0] +APAN: + DD_F0: 1.0 + DD_Hstar: 3.6 + Formula: C3H3NO5 + FullName: Peroxyacryloyl nitrate + Henry_CR: 5700.0 + Henry_K0: 2.94 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 133.06 + WD_RetFactor: 2.0e-2 DST1_PROP: &DST1properties DD_DustDryDep: true DD_F0: 0.0 @@ -132,11 +168,17 @@ ALD2: MW_g: 44.06 WD_RetFactor: 2.0e-2 ALK4: - FullName: Lumped >= C4 Alkanes + FullName: Lumped C4+C5 Alkanes Is_Advected: true Is_Gas: true MW_g: 58.12 -aoa_PROP: &aoaproperties +ALK7: + FullName: Lumped >= C6 Alkanes + Is_Advected: true + Formula: C7H16 + Is_Gas: true + MW_g: 100.20 + aoa_PROP: &aoaproperties Is_Advected: true Is_Gas: true Is_Tracer: true @@ -213,6 +255,43 @@ AROMRO2: FullName: hydroxy-peroxy radical from aromatics Is_Gas: true MW_g: 127.00 +ZRO2: + Formula: C7H9O5 + FullName: RO2 for making lumped aromatic nitrate + Is_Gas: true + MW_g: 173.16 +AROMCHO: + DD_F0: 1.0 + DD_Hstar: 2.0e+6 + Formula: C5H6O4 + FullName: ACCOMECHO from MCM + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 130.10 + Henry_CR: 7500.0 + Henry_K0: 2.0e+6 + WD_RetFactor: 2.0e-2 +AROMCO3: + Formula: C5H5O6 + FullName: Lumped aromatic peroxyacetyl radical + Is_Gas: true + MW_g: 161.09 +AROMPN: + DD_F0: 1.0 + DD_Hstar: 3.6 + Formula: C5H5NO8 + FullName: Lumped PN from aromatics + Henry_CR: 5700.0 + Henry_K0: 2.94 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 207.1 + WD_RetFactor: 2.0e-2 AsF1: << : *DST1properties Formula: As @@ -478,6 +557,25 @@ BRO2: FullName: Peroxy radical from BENZ oxidation Is_Gas: true MW_g: 159.13 +BUTO2: + Formula: C4H7O3 + FullName: peroxy radical from C4H6 + Is_Gas: true + MW_g: 103.097 +BUTN: + DD_F0: 1.0 + DD_Hstar: 5.0e+4 + Formula: C4H7NO4 + FullName: C4H6 alkyl nitrate + Henry_CR: 0.0 + Henry_K0: 1.0e+3 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: false + Is_WetDep: true + MW_g: 133.10 + WD_RetFactor: 2.0e-2 SALA_PROP: &SALAproperties DD_AeroDryDep: true DD_F0: 0.0 @@ -589,6 +687,14 @@ C3H8: Is_Advected: true Is_Gas: true MW_g: 44.11 +C4H6: + Formula: C4H6 + FullName: 1,3-butadiene + Henry_CR: 4500.0 + Henry_K0: 1.40e-2 + Is_Advected: true + Is_Gas: true + MW_g: 54.09 C4HVP1: Formula: C4H7O3 FullName: C4 hydroxy-vinyl peroxy radicals from HPALDS @@ -1193,6 +1299,12 @@ e90_s: FullName: Constant burden Southern Hemisphere 90 day tracer Src_Horiz: lat_zone Src_Lats: [ -91.0, -40.0 ] +EBZ: + Formula: C8H10 + FullName: Ethylbenzene + Is_Advected: true + Is_Gas: true + MW_g: 106.167 EOH: DD_F0: 0.0 DD_Hstar: 1.9e+2 @@ -1325,6 +1437,11 @@ FURA: Is_WetDep: true MW_g: 68.07 WD_RetFactor: 2.0e-2 +GCO3: + Formula: HOCH2CO3 + FullName: Peroxyacetyl radical for PHAN + Is_Gas: true + MW_g: 91.0428 GLYC: DD_F0: 1.0 DD_Hstar: 4.1e+4 @@ -1423,6 +1540,19 @@ HAC: Is_WetDep: true MW_g: 74.08 WD_RetFactor: 2.0e-2 +HACTA: + DD_F0: 1.0 + DD_Hstar: 2.83e+4 + Formula: HOCH2CO2H + FullName: Hydroxyacetic/glycolic acid + Henry_CR: 4000.0 + Henry_K0: 2.83e+4 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 76.0514 + WD_RetFactor: 2.0e-2 HBr: DD_F0: 0.0 DD_Hstar: 7.1e+15 @@ -2772,6 +2902,359 @@ LCO: FullName: Dummy species to track loss rate of CO Is_Gas: true MW_g: 28.01 +APINP: + DD_F0: 1.0 + DD_Hstar: 1.0e+5 + Formula: C10H18O3 + FullName: Hydroperoxide from APIN + Henry_CR: 6039.0 + Henry_K0: 1.0e+5 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +APINN: + DD_F0: 1.0 + DD_Hstar: 2.0e+6 + Formula: C10H17NO4 + FullName: 1st gen organic nitrate from APIN + Henry_CR: 9200.0 + Henry_K0: 1.7e+4 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 215.28 + WD_RetFactor: 2.0e-2 +PINAL: + DD_F0: 1.0 + DD_Hstar: 1.0e+3 + Formula: C10H16O2 + FullName: Pinonaldehyde + Henry_CR: 6039.0 + Henry_K0: 1.0e+3 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +PINONIC: + DD_F0: 1.0 + DD_Hstar: 3.14e+5 + Formula: C10H18O3 + FullName: Pinonic acid + Henry_CR: 6039.0 + Henry_K0: 3.14e+5 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +PINPAN: + DD_F0: 1.0 + DD_Hstar: 2.0e+6 + Formula: C10H17NO4 + FullName: PAN from pinonaldehyde + Henry_CR: 9200.0 + Henry_K0: 1.7e+4 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 215.28 + WD_RetFactor: 2.0e-2 +PINO3H: + DD_F0: 1.0 + DD_Hstar: 1.0e+5 + Formula: C10H18O4 + FullName: Pinonic peracid + Henry_CR: 6039.0 + Henry_K0: 1.0e+5 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +C96O2H: + DD_F0: 1.0 + DD_Hstar: 3.14e+5 + Formula: C9H16O3 + FullName: Peroxide from APIN 2nd gen + Henry_CR: 6039.0 + Henry_K0: 3.14e+5 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +C96N: + DD_F0: 1.0 + DD_Hstar: 2.0e+6 + Formula: C9H15NO4 + FullName: Saturated 2nd gen monoterpene organic nitrate + Henry_CR: 9200.0 + Henry_K0: 1.7e+4 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 215.28 + WD_RetFactor: 2.0e-2 +BPINO: + DD_F0: 1.0 + DD_Hstar: 1.0e+3 + Formula: C9H14O + FullName: Ketone from BPIN + Henry_CR: 6039.0 + Henry_K0: 1.0e+3 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +BPINN: + DD_F0: 1.0 + DD_Hstar: 2.0e+6 + Formula: C10H17NO4 + FullName: Saturated 1st gen BPIN organic nitrate + Henry_CR: 9200.0 + Henry_K0: 1.7e+4 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 215.28 + WD_RetFactor: 2.0e-2 +BPINP: + DD_F0: 1.0 + DD_Hstar: 1.0e+5 + Formula: C10H18O3 + FullName: Peroxide from BPIN + Henry_CR: 6039.0 + Henry_K0: 1.0e+5 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +BPINOOH: + DD_F0: 1.0 + DD_Hstar: 1.0e+5 + Formula: C9H14O3 + FullName: 2nd-gen peroxide from BPIN + Henry_CR: 6039.0 + Henry_K0: 1.0e+5 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +BPINON: + DD_F0: 1.0 + DD_Hstar: 2.0e+6 + Formula: C9H13NO4 + FullName: Saturated 2nd gen BPIN organic nitrate + Henry_CR: 9200.0 + Henry_K0: 1.7e+4 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 215.28 + WD_RetFactor: 2.0e-2 +LIMAL: + DD_F0: 1.0 + DD_Hstar: 1.0e+3 + Formula: C10H16O2 + FullName: Aldehyde from limonene + Henry_CR: 6039.0 + Henry_K0: 1.0e+3 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +LIMN: + DD_F0: 1.0 + DD_Hstar: 2.0e+6 + Formula: C10H17NO4 + FullName: Saturated 1st gen limonene organic nitrate + Henry_CR: 9200.0 + Henry_K0: 1.7e+4 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 215.28 + WD_RetFactor: 2.0e-2 +LIMKET: + DD_F0: 1.0 + DD_Hstar: 1.0e+3 + Formula: C10H16O2 + FullName: Ketone from limonene + Henry_CR: 6039.0 + Henry_K0: 1.0e+3 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +LIMKB: + DD_F0: 1.0 + DD_Hstar: 1.0e+3 + Formula: C10H16O3 + FullName: 2nd gen ketone from limonene + Henry_CR: 6039.0 + Henry_K0: 1.0e+3 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +LIMNB: + DD_F0: 1.0 + DD_Hstar: 2.0e+6 + Formula: C10H15NO4 + FullName: Saturated 1st gen LIMO organic nitrate + Henry_CR: 9200.0 + Henry_K0: 1.7e+4 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 215.28 + WD_RetFactor: 2.0e-2 +LIMO2H: + DD_F0: 1.0 + DD_Hstar: 3.14e+5 + Formula: C10H18O3 + FullName: Acid from LIMO + Henry_CR: 6039.0 + Henry_K0: 3.14e+5 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +LIMPAN: + DD_F0: 1.0 + DD_Hstar: 2.0e+6 + Formula: C10H17NO4 + FullName: PAN from LIMO + Henry_CR: 9200.0 + Henry_K0: 1.7e+4 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 215.28 + WD_RetFactor: 2.0e-2 +LIMO3H: + DD_F0: 1.0 + DD_Hstar: 1.0e+5 + Formula: C10H18O4 + FullName: Peracid from LIMO + Henry_CR: 6039.0 + Henry_K0: 1.0e+5 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +MYRCO: + DD_F0: 1.0 + DD_Hstar: 1.0e+3 + Formula: C10H18O3 + FullName: Aldehyde or ketone from myrcene + Henry_CR: 6039.0 + Henry_K0: 1.0e+3 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 186.28 + WD_RetFactor: 2.0e-2 +PIN: + DD_F0: 1.0 + DD_Hstar: 2.0e+6 + Formula: C10H17NO4 + FullName: Saturated 1st gen monoterpene organic nitrate + Henry_CR: 9200.0 + Henry_K0: 1.7e+4 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 215.28 + WD_RetFactor: 2.0e-2 +APINO2: + Formula: C10H17O3 + FullName: Peroxy radical from APIN + Is_Gas: true + MW_g: 185.27 +PINO3: + Formula: C10H17O3 + FullName: Acylperoxy radical from APIN + Is_Gas: true + MW_g: 185.27 +C96O2: + Formula: C10H17O3 + FullName: 2nd-gen peroxy radical from APIN + Is_Gas: true + MW_g: 185.27 +BPINO2: + Formula: C10H17O3 + FullName: Peroxy radical from BPIN + Is_Gas: true + MW_g: 185.27 +BPINOO2: + Formula: C10H17O3 + FullName: 2nd-gen peroxy radical from BPIN + Is_Gas: true + MW_g: 185.27 +LIMKO2: + Formula: C10H17O3 + FullName: 2nd-gen peroxy radical from LIMO + Is_Gas: true + MW_g: 185.27 +LIMO3: + Formula: C10H17O3 + FullName: Acylperoxy radical from LIMO + Is_Gas: true + MW_g: 185.27 +LIMO2: + Formula: C10H17O3 + FullName: Peroxy radical from LIMO + Is_Gas: true + MW_g: 185.27 +PIO2: + Formula: C10H17O3 + FullName: Peroxy radical from MTPA + Is_Gas: true + MW_g: 185.27 LIMO: DD_F0: 0.0 DD_Hstar: 7.0e-2 @@ -2996,6 +3479,10 @@ MCT: Is_WetDep: true MW_g: 124.0 WD_RetFactor: 2.0e-2 +MEKCO3: + Formula: C3H5O4 + Is_Gas: true + MW_g: 105.07 MEK: Formula: RC(O)R FullName: Methyl Ethyl Ketone @@ -3007,6 +3494,20 @@ MEK: Is_WetDep: true MW_g: 72.11 WD_RetFactor: 2.0e-2 +MEKPN: + DD_F0: 1.0 + DD_Hstar: 3.6 + Formula: C3H5NO6 + FullName: MEK peroxyacetyl nitrate + Henry_CR: 5700.0 + Henry_K0: 2.94 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 151.07 + WD_RetFactor: 2.0e-2 MENO3: DD_F0: 0.1 DD_Hstar: 2.0 @@ -3840,6 +4341,20 @@ PH2SO4: FullName: SO4 from gas-phase chemistry Is_Gas: true MW_g: 96.06 +PHAN: + DD_F0: 1.0 + DD_Hstar: 3.6 + Formula: C2H3NO6 + FullName: Peroxyhydroxyacetic nitric anhydride + Henry_CR: 5700.0 + Henry_K0: 2.94 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 137.0483 + WD_RetFactor: 2.0e-2 PHEN: DD_F0: 1.0 DD_Hstar: 2.8e+3 @@ -4233,6 +4748,20 @@ R4N1: FullName: Peroxy radical from R4N2 Is_Gas: true MW_g: 150.13 +RNO3: + DD_F0: 1.0 + DD_Hstar: 1.7e+4 + Formula: RO2NO + FullName: Lumped alkyl nitrate + 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: 203.15 + WD_RetFactor: 2.0e-2 R4N2: DD_F0: 1.0 DD_Hstar: 1.7e+4 @@ -4247,6 +4776,25 @@ R4N2: Is_WetDep: true MW_g: 119.10 WD_RetFactor: 2.0e-2 +R7N1: + Formula: C7H15NO5 + FullName: Peroxy radical from R7N2 + Is_Gas: true + MW_g: 161.2 +R7N2: + DD_F0: 1.0 + DD_Hstar: 1.7e+4 + Formula: RO2NO + FullName: C7 Lumped alkyl nitrate + Henry_CR: 6700.0 + Henry_K0: 0.77 + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_Photolysis: true + Is_WetDep: true + MW_g: 161.2 + WD_RetFactor: 2.0e-2 R4O2: Formula: C4H9O2 FullName: Peroxy radical from ALK4 @@ -4266,6 +4814,25 @@ R4P: Is_WetDep: true MW_g: 90.14 WD_RetFactor: 2.0e-2 +R7O2: + Formula: C7H15O2 + FullName: Peroxy radical from ALK7 + Is_Gas: true + MW_g: 131.19 +R7P: + DD_F0: 1.0 + DD_Hstar: 2.94e+2 + Formula: C7H16O2 + FullName: Peroxide from R7O2 + 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: 132.20 + WD_RetFactor: 2.0e-2 RA3P: DD_F0: 1.0 DD_Hstar: 2.94e+2 @@ -4310,10 +4877,18 @@ RCO3: Is_Gas: true MW_g: 89.08 RCOOH: + DD_F0: 1.0 + DD_Hstar: 1.52e+3 Formula: C2H5C(O)OH FullName: '> C2 organic acids' + Henry_CR: 6800.0 + Henry_K0: 1.52e+3 + Is_Advected: true + Is_DryDep: true + Is_WetDep: true Is_Gas: true MW_g: 74.09 + WD_RetFactor: 2.0e-2 RIPA: DD_F0: 1.0 DD_Hstar: 1.7e+6 @@ -4370,6 +4945,20 @@ RIPD: Is_WetDep: true MW_g: 118.15 WD_RetFactor: 2.0e-2 +RNO3: + DD_F0: 1.0 + DD_Hstar: 1.7e+4 + Formula: RO2NO + FullName: Lumped aromatic nitrate + 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: 203.15 + WD_RetFactor: 2.0e-2 Rn222: Formula: Rn222 FullName: Radon-222 isotope @@ -4631,6 +5220,12 @@ stOX: Src_Horiz: all Src_Mode: model_field Src_Vert: stratosphere +STYR: + Formula: C8H8 + FullName: Styrene + Is_Advected: true + Is_Gas: true + MW_g: 104.1491 TiF1: << : *DST1properties Formula: Ti @@ -4642,6 +5237,28 @@ TiF2: Formula: Ti Fullname: Titanium on dust, Reff = 1.4 microns MW_g: 47.87 +TLFUO2: + Formula: C5H7O5 + Is_Gas:true + MW_g: 147.1 +TLFUONE: + DD_F0: 1.0 + DD_Hstar: 2.0e+6 + Formula: C5H6O2 + FullName: Aromatic furanones + Is_Advected: true + Is_DryDep: true + Is_Gas: true + Is_WetDep: true + MW_g: 98.10 + Henry_CR: 7500.0 + Henry_K0: 2.0e+6 + WD_RetFactor: 2.0e-2 +TMB: + Formula: C8H10 + FullName: Trimethylbenzenes + Is_Gas: true + MW_g: 106.167 TOLU: Formula: C7H8 FullName: Toluene