BEGSIM output unit = 7 file = inca.doc version=NMHC_AER COMMENTS INCA version 4.2 NMHC-AER with NH3 cycle and nitrates particles Didier Hauglustaine, LSCE, 2013 ENDPAR SPECIES Solution *----------------------------- *--- species from INCA CH4 --- *----------------------------- [rn222] Rn222 [pb210] Pb210 [mcf] MCF -> CH3CCl3 [o3l] O3L -> O3 [o3i] O3I -> O3 [o3s] O3S -> O3 [cold] COLD -> @28.9644 *---------------------------- *--- species from INCA NMHC -- *---------------------------- * inorganics [h2] H2 [o3] O3 [o] O [o1d] O1D -> O [h] H [oh] OH [ho2] HO2 [h2o2] H2O2 [n2o] N2O [n] N [no] NO [no2] NO2 [no3] NO3 [hno2] HNO2 [hno3] HNO3 [hno4] HNO4 [n2o5] N2O5 [ch3] CH3 [hco] HCO * methane cycle [ch4] CH4 [co] CO [ch3o2] CH3O2 [ch3o] CH3O [ch3ooh] CH3OOH [ch3oh] CH3OH [ch2o] CH2O * NMHCs [c2h6] C2H6 [c2h4] C2H4 [c3h8] C3H8 [c3h6] C3H6 [c2h2] C2H2 [isop] ISOP -> C5H8 [apin] APIN -> C10H16 [c2h5o2] C2H5O2 [c3h7o2] C3H7O2 [propeo2] PROPEO2 -> C3H6OHO2 [propao2] PROPAO2 -> CH3COCH2O2 [isopo2] ISOPO2 -> C5H8OHO2 [macro2] MACRO2 -> CH3COCHO2CH2OH [c2h5oh] C2H5OH [ch3cho] CH3CHO [ch3cooh] CH3COOH [ch3coooh] CH3COOOH [ch3cocho] CH3COCHO [ch3co3] CH3CO3 [ch3coch3] CH3COCH3 [c2h5ooh] C2H5OOH [c3h7ooh] C3H7OOH [propeooh] PROPEOOH -> C3H6OHOOH [propaooh] PROPAOOH -> CH3COCH2OOH [pan] PAN -> CH3CO3NO2 [mpan] MPAN -> CH2CCH3CO3NO2 [macr] MACR -> CH2CCH3CHO [mvk] MVK -> CH2CHCOCH3 [mco3] MCO3 -> CH2CCH3CO3 [o3olsb] O3OLSB -> O3 [mek] MEK -> CH3CH2COCH3 [pcho] PCHO -> C10H16 [pco3] PCO3 -> C [isopno3] ISOPNO3 -> C [apino3] APINO3 -> C [apinpan] APINPAN -> C [pco3pan] PCO3PAN -> C [onitu] ONITU -> C3H7ONO2 [onitr] ONITR -> C5H8ONO2 [onituo2] ONITUO2 -> C [alkan] ALKAN -> @80.970 [alken] ALKEN -> @63.28 [arom] AROM -> @97.80 [xo2] XO2 -> C [alkano2] ALKANO2 -> @111.954 [alkeno2] ALKENO2 -> @94.28 [apino2] APINO2 -> C [aromo2] AROMO2 -> C [meko2] MEKO2 -> C4H7OO2 [macrooh] MACROOH -> C4H8O4 [mekooh] MEKOOH -> C4H8OO2 [alkanooh] ALKANOOH -> @112.964 [alkenooh] ALKENOOH -> @95.28 [aromooh] AROMOOH -> @129.8 [xooh] XOOH -> C * biomass burning CO * Aerosols [so2] SO2 [h2s] H2S [dms] DMS ->CH3SCH3 [dmso] DMSO ->CH3SOCH3 [nh3] NH3 [nh2] NH2 [nh2o] NH2O * SOA species. Nomenclature: * AS: Accumulation Soluble mode * AP (AR): APIN (AROM) is the parent hydrocarbon * p1 and p2: product 1 (less volatile) and product 2 (more volatile) * g: in the gas-phase, a: in the aerosol-phase * gas and aerosol phases must be in corresponding order, anywhere in the declaration * of the species, but gas-phase prior to aerosol-phase. APp1g and ASAPp1a always first APp1g -> @170. APp2g -> @170. ARp1g -> @150. ARp2g -> @150. * nous n'utilisons pas de masse molaire pour cidustm - le travail est fait tout le temps * avec mmr - pour eviter que le preproc se plante nous lui indiquons une masse molaire * de 0. - idem pour CIN et cie. [dustci] CIDUSTM -> @0. [no3ci] CINO3M ->NO3 [ci] CIN -> @0. * AIBCM is for the hydrophobic part of BC, resp. AIPOMM hydrophobic part of POM [bcai] AIBCM -> C [oaai] AIPOMM -> C [ai] AIN -> @0. [sscs] CSSSM ->NaCl [so4cs] CSSO4M ->SO4 [nh4cs] CSNH4M ->NH4 [msacs] CSMSAM ->CH3SO3H [no3cs] CSNO3M ->NO3 [cs] CSN -> @0. [ssas] ASSSM ->NaCl [bcas] ASBCM ->C [oaas] ASPOMM ->C ASAPp1a -> @170. ASAPp2a -> @170. ASARp1a -> @150. ASARp2a -> @150. [so4as] ASSO4M ->SO4 [nh4as] ASNH4M ->NH4 [msaas] ASMSAM ->CH3SO3H [no3as] ASNO3M ->NO3 [as] ASN -> @0. [ssss] SSSSM ->NaCl [ss] SSN -> @0. [cairfuel] CAIRFUEL -> @28.9644 [mairfuel] MAIRFUEL -> @28.9644 Endlst Fixed M N2 O2 H2O CO2 Endlst Col-int O3 = 0. O2 = 0. O3L = 0. Endent ENDPAR SOLUTION CLASSES Explicit Rn222 Pb210 MCF CH4 N2O CO H2 CIDUSTM CIN AIBCM AIPOMM AIN CSSSM CSSO4M CSNH4M CSMSAM CSN ASSSM ASMSAM ASPOMM ASN SSSSM SSN CAIRFUEL MAIRFUEL *WARNING O3I and O3S always last explicit species unless * exp_slv is modified O3L, COLD, O3I, O3S Endlst QSSA Endlst Rodas Endlst EBI Endlst Implicit O3 O O1D H OH HO2 H2O2 N NO NO2 NO3 HNO2 HNO3 HNO4 N2O5 CH3O2 CH3O CH3OOH CH3OH CH2O C2H6 C2H4 C3H8 C3H6 C2H2 ISOP APIN C2H5O2 C3H7O2 PROPEO2 PROPAO2 ISOPO2 MACRO2 C2H5OH CH3CHO CH3COOH CH3COOOH CH3COCHO CH3CO3 CH3COCH3 C2H5OOH C3H7OOH PROPEOOH PROPAOOH PAN MPAN MACR MVK MCO3 O3OLSB MEK PCHO PCO3 ISOPNO3 APINO3 APINPAN PCO3PAN ONITU ONITR ONITUO2 ALKAN ALKEN AROM XO2 ALKANO2 ALKENO2 APINO2 AROMO2 MEKO2 MACROOH MEKOOH ALKANOOH ALKENOOH AROMOOH XOOH SO2 H2S DMS DMSO ASSO4M CINO3M CSNO3M ASNH4M ASNO3M ASBCM NH3 NH2 NH2O APp1g,APp2g,ARp1g,ARp2g CH3 HCO Endlst ENDPAR CHEMISTRY Photolysis *** base reactions; calculated by TUV [jO2] O2 + hv -> 2.0*O [jO3O1D] O3 + hv -> O1D + O2 [jO3O] O3 + hv -> O + O2 [jNO2] NO2 + hv -> NO + O [jNO3NO] NO3 + hv -> NO + O2 [jNO3NO2] NO3 + hv -> NO2 + O [jN2O5] N2O5 + hv -> NO2 + NO3 [jHNO2] HNO2 + hv -> NO + OH [jHNO3] HNO3 + hv -> NO2 + OH [jHNO4] HNO4 + hv -> NO2 + HO2 [jCH3OOH] CH3OOH + hv -> CH3O + OH [jCH2OHCOH] CH2O + hv -> HCO + H [jCH2OCOH2] CH2O + hv -> CO + H2 [jH2O2] H2O2 + hv -> 2.0 * OH [jN2O] N2O + hv -> O1D + N2 [jMCF] MCF + hv -> [jH2O] H2O + hv -> OH + H [jCH3CHO] CH3CHO + hv -> CH3O2 + CO + HO2 [jCH3COCH3] CH3COCH3 + hv -> CH3CO3 + CH3O2 [jCH3COCHO] CH3COCHO + hv -> CH3CO3 + CO + HO2 [jMVK] MVK + hv -> 0.3*CH3CO3+0.7*C3H6+0.7*CO+0.3*CH3O2 [jPAN] PAN + hv -> CH3CO3 + NO2 *** end of base reactions *** Next reaction in 2 lines (products doubled) [jMACR1] MACR + hv -> 1.34*HO2+0.66*MCO3+1.34*CH2O+1.34*CH3CO3 [jMACR2] MACR + hv -> 0.66*OH+1.34*CO *** Next reaction in 2 lines (products doubled) [jONITU1] ONITU + hv -> 2.0*NO2+1.306*HO2+0.666*CH3COCH3+1.024*MEK [jONITU2] ONITU + hv -> 0.692*C2H5O2 [jPCHO] PCHO + hv -> HO2 + CO + XO2 + PROPEO2 [jMEK] MEK + hv -> CH3CO3 + C2H5O2 [jMPAN] MPAN + hv -> MCO3 + NO2 [jAPINPAN] APINPAN + hv -> APINO3 + NO2 [jPCO3PAN] PCO3PAN + hv -> PCO3 + NO2 [jONITR] ONITR + hv -> HO2+CO+NO2+CH2O [jPROPEOOH] PROPEOOH + hv -> CH3CHO + CH2O + HO2 + OH [jC2H5OOH] C2H5OOH + hv -> CH3CHO + HO2 + OH [jC3H7OOH] C3H7OOH + hv -> 0.218*CH3CHO+0.782*CH3COCH3+OH+HO2 [jPROPAOOH] PROPAOOH + hv -> CH2O+CH3CO3+OH [jXOOH] XOOH + hv -> OH [jCH3COOOH] CH3COOOH + hv -> CH3O2 + OH + CO2 *** Next reaction in 2 lines (products doubled) [jMARCROOHOH1] MACROOH + hv -> 2.0*OH+1.68*CO+0.32*CH2O+2.0*HO2 [jMARCROOHOH2] MACROOH + hv -> 0.32*CH3COCHO+1.68*CH3COCHO *** Next reaction in 2 lines (products doubled) [jMACROOHHO21] MACROOH + hv -> 2.32*HO2+2.0*CO+1.68*OH+1.68*CH3COCHO [jMACROOHHO22] MACROOH + hv -> 0.32*PROPAOOH *** Next reaction in 2 lines (products doubled) [jMEKOOH1] MEKOOH + hv -> 2.0*OH+1.86*CH3CHO+1.2*CH3CO3+0.14*CH2O [jMEKOOH2] MEKOOH + hv -> 0.4*MEK *** Next reaction in 2 lines (products doubled) [jALKENOOH1] ALKENOOH + hv -> 2.0*OH+2.0*HO2+0.33*CH2O+1.36*CH3CHO [jALKENOOH2] ALKENOOH + hv -> 0.31*CH3COCH3 *** Next reaction in 2 lines (products doubled) [jALKANOOH1] ALKANOOH + hv -> 2.0*OH+1.124*HO2+0.668*XO2+0.2*CH3O2 [jALKANOOH2] ALKANOOH + hv -> 0.716*CH3COCH3+1.028*MEK+0.012*CH2O+0.908*CH3CHO *** Next reaction in 2 lines (products doubled) [jAROMOOH1] AROMOOH + hv -> 2.0*OH + 0.846*CH3COCHO+3.316*HO2+1.316*CO [jAROMOOH2] AROMOOH + hv -> 1.316*CH3CO3 *** NO + hv always has to be the last [jNO] NO + hv -> N + O Endent Reactions * ============================================= * === reactions with special rate constants === * ============================================= [kCH3O] CH3 + O -> CH2O + H ; 1.1e-10 [kCH3O3] CH3 + O3 -> CH2O + HO2 ; 5.4e-12, -220 [kHCOO2] HCO + O2 -> CO + HO2 ; 5.2e-12 * === inorganic species === [kHNO3OH] HNO3 + OH -> NO3 + H2O [kCOOH] CO + OH -> CO2 + H [kHO2HO2] HO2 + HO2 -> H2O2 [kHO2M] H + O2 + M -> HO2 + M [kNO2OM] NO2 + O + M -> NO3 + M [kSO2OHM] SO2 + OH + M -> ASSO4M + HO2 + M [kDMSOHDMSO] DMS + OH -> 0.6*SO2 + 0.4*DMSO + 1.2*CH2O [kOO2M] O + O2 + M -> O3 + M [kOOM] O + O + M -> O2 + M [kNO2NO3M] NO2 + NO3 + M -> N2O5 + M [kN2O5M] N2O5 + M -> NO2 + NO3 + M [kNOOHM] NO + OH + M -> HNO2 + M [kNO2OHM] NO2 + OH + M -> HNO3 + M [kNO2HO2M] NO2 + HO2 + M -> HNO4 + M [kHNO4M] HNO4 + M -> HO2 + NO2 + M * === organic species === * ==================== * === ethane cycle === * ==================== [kC2H6OH] C2H6 + OH -> C2H5O2 + H2O [kC2H5OOHOHCH3CH] C2H5OOH + OH -> H2O + CH3CHO + OH * === end of ethane cylce === * ===================== * === propane cycle === * ===================== [kC3H8OH] C3H8 + OH -> C3H7O2 + H2O [kC3H7OOHOHOH] C3H7OOH + OH -> H2O + OH + CH3CHO [kPROPAOOHOHOH] PROPAOOH + OH -> OH + CH3COCHO + H2O * === end of propane cycle === * =============================== * === ethene & propene cycles === * =============================== [kC3H6OHM] C3H6 + OH + M -> PROPEO2 + M [kC2H4OHM] C2H4 + OH + M -> 0.6667*PROPEO2 + M [kPROPEOOHOH1] PROPEOOH + OH -> H2O + OH + CH3COCHO [kPROPEOOHOH2] PROPEOOH + OH -> H2O + OH + CH3COCHO [kPROPEOOHOHCH3C] PROPEOOH + OH -> H2O + HO2 + CH3COCHO [kPROPEOOHOHPROP] PROPEOOH + OH -> H2O + HO2 + PROPAOOH [kCH3CO3NO2M] CH3CO3 + NO2 + M -> PAN + M [kPANM] PAN + M -> CH3CO3 + NO2 + M * === end of ethene & propene cycles === * ======================= * === ethine reactions === * ======================= [kC2H2OHMCO] C2H2 + OH + M -> 0.72*CO + 0.72*HO2 + 1.28*CH3CHO + M [kC2H2OHMOH] C2H2 + OH + M -> 1.28*OH + M * === end of ethin reactions === * ====================== * === isoprene cycle === * ====================== * === end of isoprene cycle === * ========================== * === alpha-pinene cycle === * ========================== * O3 reaction in three lines total, products tripled * IMPORTANT: Remember to change this reaction rate in usrrxt.F if you change it here! * Increased reactivity due to SOA: 1.1615*1.72=1.9978, 1.9978/3=0.666 due to tripled reaction [kAPINO31] APIN + O3 -> 3.0*APp1g [kAPINO32] APIN + O3 -> 3.0*APp2g [kAPINO33] APIN + O3 -> 0.375*O3OLSB + 1.68*OH + 1.68*APINO3 ; 0.666e-15, -732 [kAPINO3NO2M] APINO3 + NO2 + M -> APINPAN + M [kAPINPANM] APINPAN + M -> APINO3 + NO2 + M * === end of alpha-pinene cycle === * ================================================ * === oxidation cycle of organic intermediates === * ================================================ [kMACROOHOHOH] MACROOH + OH -> H2O + OH + 2.0*CH3CHO [kMACROOHOHMCO3] MACROOH + OH -> H2O + MCO3 [kMACROOHOHHO2] MACROOH + OH -> H2O + HO2 + 0.4*CH3CHO + 0.6*C2H5OOH [kMCO3NO2M] MCO3 + NO2 + M -> MPAN + M [kMPANM] MPAN + M -> MCO3 + NO2 + M [kC2H5OHOH] C2H5OH + OH -> CH3CHO + HO2 + H2O [kPCO3NO2M] PCO3 + NO2 + M -> PCO3PAN + M [kPCO3PANM] PCO3PAN + M -> PCO3 + NO2 + M * === end of organic intermediates === * ================================= * === methyl-ethyl-ketone cycle === * ================================= [kMEKOH] MEK + OH -> MEKO2 [kMEKOOHOHMEK] MEKOOH + OH -> H2O + OH + MEK [kMEKOOHOHCH3CHO] MEKOOH + OH -> H2O + OH + CH3CHO + 0.5*MEK [kMEKOOHOHCH3COC] MEKOOH + OH -> H2O + OH + CH3COCHO * === end of methyl-ethyl-ketone cycle === * =================================== * === lumped alkene species cycle === * =================================== [kALKENOOHOHCH3C] ALKENOOH + OH -> H2O + OH + CH3COCHO * === end of lumped alkene species cycle === * =================================== * === lumped alkane species cycle === * =================================== [kALKANOH] ALKAN + OH -> ALKANO2 [kALKANOOHOHCH3C] ALKANOOH + OH -> H2O + OH + CH3CHO [kALKANOOHOHMEK] ALKANOOH + OH -> H2O + OH + MEK * === end of lumped alkane species cycle === * ===================================== * === lumped aromatic species cycle === * ===================================== [kAROMOOHOHOH] AROMOOH + OH -> H2O + OH *** Next reaction in 2 lines (products doubled) [kAROMOOHOH1] AROMOOH + OH -> 2.0*H2O + 2.0*OH + 2.0*HO2 + 2.0*CO [kAROMOOHOH2] AROMOOH + OH -> 2.0*CH3CO3 * === end of lumped aromatic species cycle === * ===================================== * === extra organic peroxy radicals === * ===================================== [kXOOHOHOH] XOOH + OH -> H2O + OH * === end of extra organic peroxy radicals === * First set of heterogeneous reactions on sulfates (see below for the second set) * ============================= * === reactions on aerosols === * ============================= [kN2O5SO4] N2O5 -> 2 * HNO3 [kNO2SO4] NO2 -> 0.5*HNO3+0.5*HNO2 [kNO3SO4] NO3 -> HNO3 [kHO2SO4] HO2 -> 0.5*H2O2+0.5*O2 * ================================================== * === end of section with special rate constants === * ================================================== * ================================ * === Arrhenius-type reactions === * ================================ [kRn222] Rn222 -> Pb210 ; 2.100e-06 [kMCFOH] MCF + OH -> H2O ; 1.800e-12, -1550 * === inorganic species === [kOO3] O + O3 -> 2.0*O2 ; 8.0e-12, -2060 [kO1DO3] O1D + O3 -> 2.0*O2 ; 1.2e-10 * Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) [kO1DN2] O1D + N2 -> O + N2 ; 1.8e-11, 107 * Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) [kO1DO2] O1D + O2 -> O + O2 ; 3.2e-11, 67 [kO1DH2O] O1D + H2O -> 2 * OH ; 2.2e-10 [kO1DH2] O1D + H2 -> OH + H ; 1.1e-10 [kN2OO1D2NO] N2O + O1D -> 2.0*NO ; 6.7e-11 * Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) [kN2OO1DN2] N2O + O1D -> N2 + O2 ; 4.4e-11 [kNOHO2] NO + HO2 -> NO2 + OH ; 3.5e-12, 250 * Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) [kNOO3] NO + O3 -> NO2 + O2 ; 1.80e-12, -1370 [kNO2O] NO2 + O -> NO + O2 ; 6.5e-12, 120 * DeMore,W.B. et al.; JPL Publication 97-4 , (1997) [kNO2O3] NO2 + O3 -> NO3 + O2 ; 1.2e-13, -2450 * Hall, I.W.; Wayne, R.P.; Cox, R.A.; Jenkin, M.E.; Hayman, G.D. [kNO3HO2] NO3 + HO2 -> 0.4*HNO3 + 0.6*OH + 0.6*NO2 ; 2.3e-12, 170 * Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) [kNO3NO] NO3 + NO -> 2.0*NO2 ; 1.8e-11, 110 * DeMore,W.B. et al.; JPL Publication 02-25 , (2003) [kHNO2OH] HNO2 + OH -> H2O + NO2 ; 1.80e-11, -390 * DeMore,W.B. et al.; JPL Publication 97-4 , (1997) [kHNO4OH] HNO4 + OH -> H2O + NO2 + O2 ; 1.30e-12, 380 [kOOH] O + OH -> H + O2 ; 2.2e-11, 120 [kHO2O] HO2 + O -> OH + O2 ; 3.0e-11, 200 * Atkinson,R.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) [kOHO3] OH + O3 -> HO2 + O2 ; 1.90e-12, -1000 [kHO2O3] HO2 + O3 -> OH + 2.0*O2 ; 1.1e-14, -500 [kH2O2OH] H2O2 + OH -> H2O + HO2 ; 2.9e-12, -160 [kOHHO2] OH + HO2 -> H2O + O2 ; 4.8e-11, 250 [kOHOH] OH + OH -> H2O + O ; 4.2e-12, -240 * DeMore,W.B. et al.; JPL Publication 97-4 , (1997) [kH2OH] H2 + OH -> H2O + H; 5.5e-12, -2000 [kNO2NO] N + O2 -> NO + O ; 1.5e-11, -3600 [kNNO] N + NO -> N2 + O ; 2.1e-11, 100 [kHO3] H + O3 -> OH + O2 ; 1.0e-10, -367 [kHNO2] H + NO2 -> OH + NO ; 4.0e-10, -340 [kHHO2OH] H + HO2 -> 2.0*OH ; 7.2e-11 [kHHO2H2] H + HO2 -> H2 + O2 ; 5.6e-12 [kHHO2H2O] H + HO2 -> H2O + O ; 2.4e-12 * === organic species === * ===================== * === methane cycle === * ===================== * DeMore,W.B. et al.; JPL Publication 97-4 , (1997) [kCH4OH] CH4 + OH -> CH3 + H2O ; 2.45e-12, -1775 [kCH4O1DCH3O2] CH4 + O1D -> CH3 + OH ; 2.25e-10 [kCH4O1DH2] CH4 + O1D -> H2 + CH2O ; 3.75e-11 [kCH4O1DCH3OH] CH4 + O1D -> CH3OH ; 4.98e-11 [kCH3O2NO] CH3O2 + NO -> CH3O + NO2 ; 3.0e-12, 280 [kCH3O2NO3] CH3O2 + NO3 -> CH3O + NO2 + O2 ; 3.1e-12 [kCH3OO2] CH3O + O2 -> CH2O + HO2 ; 3.9e-14, -900 [kCH3ONO2] CH3O + NO2 -> HNO2 + CH2O ; 1.1e-11, -1200 * Atkinson,R.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) [kCH3OHOH] CH3OH + OH -> CH2O + HO2 + H2O ; 3.10e-12, -360 [kCH3O2CH3O2CH2O] CH3O2 + CH3O2 -> CH3OH + CH2O + O2 ; 1.5e-13, 190 [kCH3O2CH3O2CH3O] CH3O2 + CH3O2 -> 2.0*CH3O + O2 ; 1.0e-13, 190 [kCH3O2HO2] CH3O2 + HO2 -> CH3OOH + O2 ; 3.8e-13, 800 [kCH3OOHOHCH2O] CH3OOH + OH -> CH2O + OH + H2O ; 1.0e-12, 190 [kCH3OOHOHCH3O2] CH3OOH + OH -> CH3O2 + H2O ; 1.9e-12, 190 * Atkinson,R. et al.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) [kCH2OOH] CH2O + OH -> HCO + H2O ; 8.59e-12, 20 [kCH2OO] CH2O + O -> OH + HCO ; 3.4e-11, -1600. [kCH2ONO3] CH2O + NO3 -> HCO + HNO3 ; 5.8e-16 * === end of methane cycle === [kCH3O2M] CH3 + O2 + M -> CH3O2 + M * ==================== * === ethane cycle === * ==================== [kC2H5O2NO] C2H5O2 + NO -> CH3CHO + HO2 + NO2 ; 2.7e-12, 360 [kC2H5O2NO3] C2H5O2 + NO3 -> CH3CHO + HO2 + NO2 ; 2.4e-12 [kC2H5O2HO2] C2H5O2 + HO2 -> C2H5OOH + O2 ; 4.40e-13, 900 *** Next reaction in 2 lines (products doubled) [kC2H5O2CH3O21] C2H5O2 + CH3O2 -> 1.48*CH2O + 1.48*CH3CHO + 1.92*HO2 + 0.52*CH3OH ; 1.0e-13 [kC2H5O2CH3O22] C2H5O2 + CH3O2 -> 0.52*C2H5OH ; 1.0e-13 [kC2H5O2C2H5O2] C2H5O2 + C2H5O2 -> 1.63*CH3CHO + 1.26*HO2 + 0.37*C2H5OH ; 9.8e-14, 100 [kC2H5OOHOHC2H5O] C2H5OOH + OH -> H2O + C2H5O2 ; 1.9e-12, 190 * === end of ethane cylce === * ===================== * === propane cycle === * ===================== *** Next reaction in 2 lines (products doubled) [kC3H7O2NO1] C3H7O2 + NO -> 1.44*CH3COCH3 + 0.44*CH3CHO + 1.88*NO2 + 1.88*HO2 ; 1.35e-12, 360 [kC3H7O2NO2] C3H7O2 + NO -> 0.12*ONITU ; 1.35e-12, 360 [kC3H7O2NO3] C3H7O2 + NO3 -> 0.766*CH3COCH3 + 0.234*CH3CHO + NO2 + HO2 ; 2.4e-12 [kC3H7O2HO2] C3H7O2 + HO2 -> C3H7OOH + O2 ; 1.9e-13, 1300 *** Next reaction in 2 lines (products doubled) [kC3H7O2CH3O21] C3H7O2 + CH3O2 -> 1.39*CH2O + 1.56*HO2 + 0.256*CH3COCH3 + 0.61*CH3OH ; 2.5916e-12 [kC3H7O2CH3O22] C3H7O2 + CH3O2 -> 1.134*CH3CHO ; 2.5916e-12 [kC3H7OOHOHC3H7O] C3H7OOH + OH -> H2O + C3H7O2 ; 1.9e-12, 190 * Atkinson,R.; J. Phys. Chem. Ref. Data 26, 1329-1499 (1997) [kCH3COCH3OH] CH3COCH3 + OH -> PROPAO2 + H2O ; 2.81e-12, -760 [kPROPAO2NO] PROPAO2 + NO -> NO2 + CH2O + CH3CO3 ; 2.7e-12, 360 [kPROPAO2NO3] PROPAO2 + NO3 -> NO2 + CH2O + CH3CO3 ; 2.4e-12 [kPROPAO2HO2] PROPAO2 + HO2 -> PROPAOOH + O2 ; 1.9e-13, 1300 *** Next reaction in 2 lines (products doubled) [kPROPAO2CH3O11] PROPAO2 + CH3O2 -> 0.46*CH3OH + 1.08*HO2 + 2.62*CH2O + 0.46*CH3COCHO ; 1.9e-12 [kPROPAO2CH3O22] PROPAO2 + CH3O2 -> 1.08*CH3CO3 ; 1.9e-12 [kPROPAOOHOHPROP] PROPAOOH + OH -> PROPAO2 + H2O ; 1.9e-12, 190 * === end of propane cycle === * =============================== * === ethene & propene cycles === * =============================== *** Next reaction in 2 lines (products doubled) * DeMore,W.B.; Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, JPL Publication 97-4 , (1997) [kC2H4O31] C2H4 + O3 -> 2.0*CH2O + 0.92*CO + 0.32*HO2 + 0.16*OH ; 6.0e-15, -2630 [kC2H4O32] C2H4 + O3 -> 0.34*CO2 + 0.74*O3OLSB ; 6.0e-15, -2630 *** Next reaction in 3 lines (products tripled) * DeMore,W.B.; Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, JPL Publication 97-4 , (1997) [kC3H6O31] C3H6 + O3 -> 1.8972*CH2O+1.023*CH3O2+0.2604*CH4+1.2498*CO ; 2.17e-15, -1900 [kC3H6O32] C3H6 + O3 -> 0.0372*CH3OH+0.6288*HO2+0.7422*OH+1.14*CH3CHO ; 2.17e-15, -1900 [kC3H6O33] C3H6 + O3 -> 0.8262*CO2+0.924*O3OLSB ; 2.17e-15, -1900 [kPROPEO2NO] PROPEO2 + NO -> CH3CHO + CH2O + HO2 + NO2 ; 2.7e-12, 360 [kPROPEO2NO3] PROPEO2 + NO3 -> CH3CHO + CH2O + HO2 + NO2 ; 2.4e-12 [kPROPEO2HO2] PROPEO2 + HO2 -> PROPEOOH + O2 ; 1.9e-13, 1300 *** Next reaction in 2 lines (products doubled) [kPROPEO2CH3O21] PROPEO2 + CH3O2 -> 0.61*CH3OH + 1.56*HO2 + 2.17*CH2O + 0.064*CH3COCHO ; 3.7915e-13 [kPROPEO2CH3O22] PROPEO2 + CH3O2 -> 0.78*CH3CHO + 0.546*CH3COCH3; 3.7915e-13 [kPROPEOOHOH] PROPEOOH + OH -> H2O + PROPEO2 ; 1.9e-12 , 190 * DeMore,W.B.; Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, JPL Publication 97-4 , (1997) [kCH3CHOOH] CH3CHO + OH -> CH3CO3 + H2O ; 5.6e-12, 270 [kCH3CHONO3] CH3CHO + NO3 -> CH3CO3 + HNO3 ; 1.4e-12, -1860 [kCH3CO3NO] CH3CO3 + NO -> CH3O2 + CO2 + NO2 ; 5.3e-12, 360 [kCH3CO3NO3] CH3CO3 + NO3 -> CH3O2 + CO2 + NO2 ; 5.0e-12 [kCH3CO3HO2] CH3CO3 + HO2 -> 0.7*CH3COOOH + 0.3*CH3COOH + 0.3*O3 + 0.7*O2 ; 4.3e-13, 1040 [kCH3CO3CH3CO3] CH3CO3 + CH3CO3 -> 2.0*CH3O2 + 2.0*CO2 ; 2.3e-12, 530 *** Next reaction in 2 lines (products doubled and rate constant/2) [kCH3CO3CH3O21] CH3CO3 + CH3O2 -> 1.72*CH3O2 + 1.72*CH2O + 1.72*HO2 + 1.72*CO2 ; 6.5e-13, 640 [kCH3CO3CH3O22] CH3CO3 + CH3O2 -> 0.28*CH3COOH + 0.28*CH2O + 2.0*O2 ; 6.5e-13, 640 [kCH3COOOHOH] CH3COOOH + OH -> CH3CO3 + H2O ; 1.9e-12, 190 * === end of ethene & propene cycles === * ====================== * === isoprene cycle === now includes SOA production (0.2% molar yield, Claeys et al., 2004; added to ASPOMM) * ====================== * linear fit to all existing data, reduces rate coeff. [kISOPOH] ISOP + OH -> ISOPO2 + 0.002*ASPOMM ; 2.89e-11, 335 *** Next reaction in 3 lines (products tripled) * Treacy,J.; El Hag,M.; O'Farrell,D.; Sidebottom,H., 1992 * 20% increased [kISOPO31] ISOP + O3 -> 1.26*MACR+0.48*MVK+0.54*OH+0.15*C3H6 ; 3.12e-15, -1913 [kISOPO32] ISOP + O3 -> 1.26*CH2O+0.81*CO+0.27*HO2+1.32*O3OLSB ; 3.12e-15, -1913 [kISOPO33] ISOP + O3 -> 0.21*H2+0.45*CO2 ; 3.12e-15, -1913 [kISOPNO3] ISOP + NO3 -> ISOPNO3 ; 3.03e-12, -446 *** Next reaction in 2 lines (products doubled) [kISOPO2NO1] ISOPO2 + NO -> 0.808*MACR+0.708*MVK+1.216*CH2O+1.52*HO2 ; 1.35e-12, 360 [kISOPO2NO2] ISOPO2 + NO -> 1.76*NO2+0.24*ONITR+0.24*XO2 ; 1.35e-12, 360 *** Next reaction in 2 lines (products doubled) [kISOPO2NO31] ISOPO2 + NO3 -> 0.92*MACR+0.806*MVK+1.38*CH2O+1.728*HO2 ; 1.2e-12 [kISOPO2NO32] ISOPO2 + NO3 -> 2.0*NO2+0.272*XO2 ; 1.2e-12 *** Next reaction in 2 lines (products doubled) [kISOPO2HO21] ISOPO2 + HO2 -> 0.858*MVK+1.012*MACR+1.478*CH2O+1.734*HO2 ; 9.5e-14, 1300 [kISOPO2HO22] ISOPO2 + HO2 -> 2.0*XOOH+0.266*XO2 ; 9.5e-14, 1300 *** Next reaction in 2 lines (products doubled) [kISOPO2CH3O21] ISOPO2 + CH3O2 -> 0.41*MVK+0.702*MACR+1.82*CH2O+1.406*HO2 ; 6.65e-13 [kISOPO2CH3O22] ISOPO2 + CH3O2 -> 0.274*XO2+0.61*CH3OH ; 6.65e-13 *** Next reaction in 2 lines (products doubled) [kISOPO2CH3CO31] ISOPO2 + CH3CO3 -> 0.592*MVK+1.008*MACR+0.794*CH2O+1.16*HO2 ; 3.98e-12 [kISOPO2CH3CO32] ISOPO2 + CH3CO3 -> 0.396*XO2+0.55*CH3COOH+1.45*CH3O2+1.45*CO ; 3.98e-12 *** Next reaction in 2 lines (products doubled) [kISOPNO3NO1] ISOPNO3 + NO -> 2.412*NO2+1.588*HO2+0.144*CH2O+0.334*MACR ; 1.35e-12, 360 [kISOPNO3NO2] ISOPNO3 + NO -> 0.078*MVK+1.588*ONITR ; 1.35e-12, 360 *** Next reaction in 2 lines (products doubled) [kISOPNO3NO31] ISOPNO3 + NO3 -> 2.412*NO2+1.588*HO2+0.144*CH2O+0.334*MACR ; 1.2e-12 [kISOPNO3NO32] ISOPNO3 + NO3 -> 0.078*MVK+1.588*ONITR ; 1.2e-12 *** Next reaction in 2 lines (products doubled) [kISOPNO3HO21] ISOPNO3 + HO2 -> 2.0*XOOH+0.412*NO2+1.588*HO2+0.016*CH2O ; 9.5e-14, 1300 [kISOPNO3HO22] ISOPNO3 + HO2 -> 0.334*MACR+0.078*MVK+1.588*ONITR ; 9.5e-14, 1300 *** Next reaction in 2 lines (products doubled) [kISOPNO3CH3O21] ISOPNO3 + CH3O2 -> 0.12*NO2+1.422*HO2+1.394*CH2O+0.118*MACR ; 8.74549e-13 [kISOPNO3CH3O22] ISOPNO3 + CH3O2 -> 0.002*MVK+1.27*ONITR+0.61*CH3OH ; 8.74549e-13 * === end of isoprene cycle === * ========================== * === alpha-pinene cycle === * ========================== * 10% reduced [kAPINOH] APIN + OH -> APINO2; 2.0736e-11, 444 * APIN + O3 -> 0.125*O3OLSB + 0.56*OH + 0.56*APINO3 ; 1.01e-15, -732 * 15% increased * Now is above with SOA formation * [kAPINO3] APIN + O3 -> 0.125*O3OLSB + 0.56*OH + 0.56*APINO3 ; 1.1615e-15, -732 * Increased reactivity due to SOA: 1.19*1.59=1.8921 [kAPINNO3] APIN + NO3 -> APINO2 + NO2 ; 1.8921e-12, 490 [kAPINO2NO] APINO2 + NO -> NO2 + HO2 + PCHO ; 2.70e-12, 360 [kAPINO2NO3] APINO2 + NO3 -> NO2 + HO2 + PCHO ; 2.40e-12 [kAPINO2HO2] APINO2 + HO2 -> XOOH + HO2 + PCHO ; 1.9e-13, 1300 [kAPINO2CH3O2] APINO2 + CH3O2 -> 0.305*CH3OH + 1.085*CH2O + 0.39*PCHO + 0.39*HO2 ; 1.22e-13 *** Next reaction in 2 lines (products doubled) [kAPINO2CH3CO31] APINO2 + CH3CO3 -> 1.45*CO2+1.45*CH3O2+1.45*PCHO+1.45*HO2 ; 3.685e-13 [kAPINO2CH3CO32] APINO2 + CH3CO3 -> 0.55*CH3COOH ; 3.685e-13 [kAPINO3NO] APINO3 + NO -> 1.0*NO2 + 1.0*CO2 + 1.0*CH3COCH3 + 2.0*PROPEO2 ; 5.3e-12, 360 [kAPINO3NO3] APINO3 + NO3 -> 1.0*NO2 + 1.0*CO2 + 1.0*CH3COCH3 + 2.0*PROPEO2 ; 5.0e-12 [kAPINO3HO2] APINO3 + HO2 -> 0.3*O3+0.3*CH3COOH+0.7*CH3COOOH+0.7*O2 ; 4.3e-13, 1040 *** Next reaction in 2 lines (products doubled) [kAPINO3CH3O21] APINO3 + CH3O2 -> 0.67*CH2O+2.0*CO2+1.33*CH2O+1.33*HO2 ; 2.26e-12 [kAPINO3CH3O22] APINO3 + CH3O2 -> 1.33*CH3COCH3+2.66*PROPEO2 ; 2.26e-12 [kAPINO3CH3CO3] APINO3 + CH3CO3 -> 2.0*CO2 + 1.0*CH3O2 + 1.0*CH3COCH3 + 2.0*PROPEO2 ;4.6e-12, 530 [kAPINO3APINO3] APINO3 + APINO3 -> 2.0*CO2 + 2.0*CH3COCH3 + 4.0*PROPEO2 ; 2.3e-12, 530 * === end of alpha-pinene cycle === * ================================================ * === oxidation cycle of organic intermediates === * ================================================ [kMACROH] MACR + OH -> 0.5*MACRO2 + 0.5*MCO3 + 0.5*H2O ; 1.86e-11, 175 *** Next reaction in 2 lines (products trippled) [kMACRO31] MACR + O3 -> 1.6*CH3COCHO + 0.26*HO2 + 0.74*CO + 0.2*H2 ; 6.795e-16, -2112 [kMACRO32] MACR + O3 -> 0.68*CH2O + 0.4*OH + 0.28*CO2 + 0.7*O3OLSB ; 6.795e-16, -2112 [kMVKOH] MVK + OH -> MACRO2 ; 2.67e-12, 452 *** Next reaction in 2 lines (products trippled)) [kMVKO31] MVK + O3 -> 0.1*CH2O + 1.9*CH3COCHO + 0.16*OH + 0.3*HO2 ; 3.75495e-16, -1521 [kMVKO32] MVK + O3 -> 0.88*CO + 0.32*CO2 + 0.7*O3OLSB + 0.24*H2 ; 3.75495e-16, -1521 *** Next reaction in 2 lines (products doubled) [kMACRO2NO1] MACRO2 + NO -> 0.03*ONITR+1.97*NO2+1.97*HO2+0.316*CH2O ; 1.35e-12, 360 [kMACRO2NO2] MACRO2 + NO -> 0.316*CH3COCHO+1.656*CO+1.656*CH3COCHO ; 1.35e-12, 360 *** Next reaction in 2 lines (products doubled) [kMACRO2NO31] MACRO2 + NO3 -> 2.0*NO2+2.0*HO2+0.32*CH2O+0.32*CH3COCHO ; 1.2e-12 [kMACRO2NO32] MACRO2 + NO3 -> 1.68*CO+1.68*CH3COCHO ; 1.2e-12 [kMACRO2HO2] MACRO2 + HO2 -> MACROOH ; 1.9e-13, 1300 *** Next reaction in 2 lines (products doubled) [kMACRO2CH3O21] MACRO2 + CH3O2 -> 1.832*HO2+2.126*CH2O+0.916*CO+0.916*CH3COCHO ; 2.0644e-13 [kMACRO2CH3O22] MACRO2 + CH3O2 -> 0.458*CH3OH+0.916*CH3CHO ; 2.0644e-13 *** Next reaction in 2 lines (products trippled) [kMACRO2CH3CO31] MACRO2 + CH3CO3 -> 1.588*CO2 + 1.588*CH3O2 + 0.5*CO + 1.588*HO2 ; 1.2375e-12 [kMACRO2CH3CO32] MACRO2 + CH3CO3 -> 1.588*CH3COCHO + 0.412*CH3COOH + 0.824*CH3CHO + 1.088*CH2O ; 1.2375e-12 [kMACROOHOH] MACROOH + OH -> H2O + MACRO2 ; 1.9e-12, 190 [kMCO3NO] MCO3 + NO -> NO2 + CH2O + CH3CO3 ; 5.3e-12, 360 [kMCO3NO3] MCO3 + NO3 -> NO2 + CH2O + CH3CO3 ; 5.0e-12 [kMCO3HO2] MCO3 + HO2 -> 0.3*O3+0.3*CH3COOH+0.7*CH3COOOH+0.7*O2 ; 4.3e-13, 1040 [kMCO3CH3O2] MCO3 + CH3O2 -> 1.665*CH2O + 0.665*HO2 + 0.665*CH3CO3 + 0.665*CO2 ; 4.52e-12 [kMCO3CH3CO3] MCO3 + CH3CO3 -> 2.0*CO2 + 1.0*CH3O2 + 1.0*CH2O + 1.0*CH3CO3 ; 4.6e-12, 530 [kMCO3MCO3] MCO3 + MCO3 -> 2.0*CO2 + 2.0*CH2O + 2.0*CH3CO3 ; 2.3e-12, 530 * Tyndall,G.S. et al.; Int. J. Chem. Kinet. 27, 1009-1020 (1995) [kCH3COCHOOH] CH3COCHO + OH -> CH3CO3 + CO + H2O ; 8.4e-13, 830 [kCH3COCHONO3] CH3COCHO + NO3 -> HNO3 + CO + CH3CO3 ; 1.4e-12, -1860 [kPCHOOH] PCHO + OH -> PCO3 + H2O ; 9.1e-11 [kPCHONO3] PCHO + NO3 -> PCO3 + HNO3 ; 5.4e-14 [kPCO3NO] PCO3 + NO -> 1.0*NO2 + 1.0*CO2 + 1.0*XO2 + 1.0*PROPEO2 ; 5.3e-12, 360 [kPCO3NO3] PCO3 + NO3 -> 1.0*NO2 + 1.0*CO2 + 1.0*XO2 + 1.0*PROPEO2 ; 5.0e-12 [kPCO3HO2] PCO3 + HO2 -> 0.3*O3+0.7*O2+0.3*CH3COOH+0.7*CH3COOOH ; 4.3e-13, 1040 [kPCO3CH3O2] PCO3 + CH3O2 -> CH2O + 0.665*HO2 + 0.665*XO2 + 0.665*PROPEO2 ; 4.52e-12 [kPCO3CH3CO3] PCO3 + CH3CO3 -> 2.0*CO2 + 1.0*PROPEO2 + 1.0*XO2 + 1.0*CH3O2 ; 4.6e-12, 530 [kPCO3PCO3] PCO3 + PCO3 -> 2.0*CO2 + 2.0*PROPEO2 + 2.0*XO2 ; 2.3e-12, 530 * === end of organic intermediates === * ======================== * === organic nitrates === * ======================== *** Next reaction in 2 lines (products doubled) [kONITUOH1] ONITU + OH -> 1.388*ONITUO2+0.5*HNO3+0.5*HO2+0.6*CH3COCH3 ; 9.15e-13 [kONITUOH2] ONITU + OH -> 0.1*NO2 ; 9.15e-13 *** Next reaction in 2 lines (products doubled) [kONITUO2NO1] ONITUO2 + NO -> 2.588*NO2+0.8*HO2+0.79*XO2+1.412*ONITR ; 1.35e-12, 360 [kONITUO2NO2] ONITUO2 + NO -> 0.232*CH2O+0.772*CH3CHO+0.418*MEK ; 1.35e-12, 360 *** Next reaction in 2 lines (products doubled) [kONITUO2NO31] ONITUO2 + NO3 -> 2.588*NO2+0.8*HO2+0.79*XO2+1.412*ONITR ; 1.2e-12 [kONITUO2NO32] ONITUO2 + NO3 -> 0.232*CH2O+0.772*CH3CHO+0.418*MEK ; 1.2e-12 [kONITUO2HO2] ONITUO2 + HO2 -> 0.7*ONITR+0.3*ONITUO2 ; 1.9e-13, 1300 [kONITROH] ONITR + OH -> MCO3 + 0.75*HNO3 + 0.25*NO2 + 0.25*H2O; 1.5e-11 [kONITRNO3] ONITR + NO3 -> MCO3 + 0.4*HNO3 + 0.8*NO2 + 0.5*NO; 1.4e-12, -1860 * === end of organic nitrates === * ================================= * === methyl-ethyl-ketone cycle === * ================================= *** Next reaction in 2 lines (products doubled) [kMEKO2NO1] MEKO2 + NO -> 2.0*NO2+2.658*CH3CHO+1.2*CH3CO3+0.14*CH2O ; 1.35e-12, 360 [kMEKO2NO2] MEKO2 + NO -> 0.8*HO2+0.394*MEK ; 1.35e-12, 360 *** Next reaction in 2 lines (products doubled) [kMEKO2NO31] MEKO2 + NO3 -> 2.0*NO2+2.658*CH3CHO+1.2*CH3CO3+0.14*CH2O ; 1.2e-12 [kMEKO2NO32] MEKO2 + NO3 -> 0.8*HO2+0.394*MEK ; 1.2e-12 [kMEKO2HO2] MEKO2 + HO2 -> MEKOOH ; 1.9e-13, 1300 *** Next reaction in 2 lines (products doubled) [kMEKO2CH3O21] MEKO2 + CH3O2 -> 0.61*CH3OH+1.398*HO2+1.5*CH2O+0.16*CH3CO3 ; 4.882e-13 [kMEKO2CH3O22] MEKO2 + CH3O2 -> 0.59*MEK+0.084*CH3COCHO+1.29*CH3CHO ; 4.882e-13 [kMEKOOHOH] MEKOOH + OH -> H2O + MEKO2; 1.9e-12, 190 * === end of methyl-ethyl-ketone cycle === * =================================== * === lumped alkene species cycle === * =================================== [kALKENOH] ALKEN + OH -> ALKENO2 ; 9.19e-12, -522.22 *** Next reaction in 3 lines (products tripled) [kALKENO31] ALKEN + O3 -> 2.7*CH3CHO + 0.27*CH3COCH3 + 1.26*OH + 0.84*O3OLSB ; 1.64e-15, -1054.84 [kALKENO32] ALKEN + O3 -> 0.69*ALKENO2 + 0.24*CH4 + 0.06*C2H6 + 0.9*CO ; 1.64e-15, -1054.84 [kALKENO33] ALKEN + O3 -> 0.03*CH3OH + 1.02*CH3O2 ; 1.64e-15, -1054.84 [kALKENNO3] ALKEN + NO3 -> ALKENO2 + NO2 ; 3.95e-12, -327.93 *** Next reaction in 2 lines (products doubled) [kALKENO2NO1] ALKENO2 + NO -> 0.068*ONITU+1.932*NO2+1.932*HO2+0.812*CH2O ; 1.35e-12, 360 [kALKENO2NO2] ALKENO2 + NO -> 3.332*CH3CHO+0.76*CH3COCH3 ; 1.35e-12, 360 *** Next reaction in 2 lines (products doubled) [kALKENO2NO31] ALKENO2 + NO3 -> 2.0*NO2+2.0*HO2+0.84*CH2O+1.448*CH3CHO ; 1.2e-12, 360 [kALKENO2NO32] ALKENO2 + NO3 -> 0.786*CH3COCH3 ; 1.2e-12, 360 [kALKENO2HO2] ALKENO2 + HO2 -> ALKENOOH ; 1.9e-13, 1300 *** Next reaction in 2 lines (products doubled) [kALKENO2CH3O21] ALKENO2 + CH3O2 -> 0.61*CH3OH+0.78*HO2+1.39*CH2O+0.78*HO2 ; 6.1e-14 [kALKENO2CH3O22] ALKENO2 + CH3O2 -> 0.128*CH2O+0.53*CH3CHO+0.12*CH3COCH3+0.61*CH3COCHO ; 6.1e-14 [kALKENOOHOH] ALKENOOH + OH -> H2O + ALKENO2 ; 1.9e-12, 190 * === end of lumped alkene species cycle === * =================================== * === lumped alkane species cycle === * =================================== *** Next reaction in 3 lines (products tripled) [kALKANO2NO1] ALKANO2 + NO -> 0.021*CH2O+1.086*CH3CHO+0.867*CH3COCH3+1.236*MEK ; 9.0e-13, 360 [kALKANO2NO2] ALKANO2 + NO -> 0.246*CH3O2+0.804*XO2+2.397*NO2+1.347*HO2 ; 9.0e-13, 360 [kALKANO2NO3] ALKANO2 + NO -> 0.6*ONITU ; 9.0e-13, 360 *** Next reaction in 2 lines (products doubled) [kALKANO2NO31] ALKANO2 + NO3 -> 2.0*NO2+1.124*HO2+0.672*XO2+0.202*CH3O2 ; 1.2e-12 [kALKANO2NO32] ALKANO2 + NO3 -> 1.034*MEK+0.002*CH2O+0.908*CH3CHO ; 1.2e-12 [kALKANO2HO2] ALKANO2 + HO2 -> ALKANOOH ; 1.9e-13, 1300 *** Next reaction in 2 lines (products doubled) [kALKANO2CH3O21] ALKANO2 + CH3O2 -> 0.61*CH3OH+1.252*HO2+1.392*CH2O+0.63*MEK ; 1.88262e-13 [kALKANO2CH3O22] ALKANO2 + CH3O2 -> 0.28*XO2+0.024*CH3O2+0.09*CH3COCH3+0.884*CH3CHO ; 1.88262e-13 [kALKANOOHOH] ALKANOOH + OH -> H2O + ALKANO2 ; 1.9e-12, 190 * === end of lumped alkane species cycle === * ===================================== * === lumped aromatic species cycle === * ===================================== * For SOA species, factors 0.032 and 0.116 are the mass based yields 0.049 and 0.178 * corrected based on molecular weights, 97.80/150 [kAROMOH] AROM + OH -> 0.77*AROMO2+0.212*HO2+0.032*ARp1g+0.116*ARp2g ; 1.01e-11, 58.45 *** Next reaction in 2 lines (products doubled) [kAROMO2NO1] AROMO2 + NO -> 2.0*NO2+3.316*HO2+0.846*CH3COCHO+1.316*CO ; 1.35e-12, 360 [kAROMO2NO2] AROMO2 + NO -> 1.316*CH3CO3 ; 1.35e-12, 360 *** Next reaction in 2 lines (products doubled) [kAROMO2NO31] AROMO2 + NO3 -> 2.0*NO2+3.316*HO2+0.846*CH3COCHO+1.316*CO ; 1.2e-12 [kAROMO2NO32] AROMO2 + NO3 -> 1.316*CH3CO3 ; 1.2e-12 [kAROMO2HO2] AROMO2 + HO2 -> AROMOOH ; 1.9e-13, 1300 *** Next reaction in 2 lines (products doubled) [kAROMO2CH3O21] AROMO2 + CH3O2 -> 0.61*CH3OH+1.83*HO2+1.39*CH2O+0.174*CH3COCHO ; 1.155e-13 [kAROMO2CH3O22] AROMO2 + CH3O2 -> 0.27*CO+0.27*CH3CO3 ; 1.155e-13 [kAROMOOHOHAROMO] AROMOOH + OH -> H2O + AROMO2 ; 1.9e-12, 190 * === end of lumped aromatic species cycle === * ===================================== * === extra organic peroxy radicals === * ===================================== [kXO2NO] XO2 + NO -> NO2 + HO2 ; 2.7e-12, 360 [kXO2NO3] XO2 + NO3 -> NO2 + HO2 ; 2.4e-12 [kXO2HO2] XO2 + HO2 -> XOOH ; 1.9e-13, 1300 [kXO2CH3O2] XO2 + CH3O2 -> 0.305*CH3OH + 0.39*HO2 + 0.695*CH2O ; 1.22e-13 [kXO2CH3CO3] XO2 + CH3CO3 -> 0.275*CH3COOH + 0.725*CO2 + 0.725*CH3O2 ; 7.37e-13 [kXOOHOHXO2] XOOH + OH -> H2O + XO2 ; 1.9e-12, 190 * === end of extra organic peroxy radicals === * other reactions (mostly for testing) * N + NO2 -> N2O + O ; 5.8e-12, 220 * ========================================================= * === end of section with Arrhenius type rate constants === * ========================================================= [kH2SOH] H2S + OH -> SO2 + HO2 ; 6.e-12, -75. [kDMSOHCH2O] DMS + OH -> SO2 + 2 CH2O ; 9.6e-12, -234. [kDMSNO3] DMS + NO3 -> SO2 +NO2 + 2 CH2O ; 1.9e-13,500 [kDMSOOH] DMSO + OH -> 0.6*SO2 + 0.4*ASMSAM + 1.5*CH2O ; 5.8e-11, 0. [kAIBCM] AIBCM -> ASBCM ; 9.645e-06 [kAIPOMM] AIPOMM -> ASPOMM ; 9.645e-06 [kAIN] AIN -> ASN ; 9.645e-06 * PLUME fuel tracers [kCAIRFUEL] CAIRFUEL -> ; 1.38889e-4 [kMAIRFUEL] MAIRFUEL -> ; 1.38889e-4 * see usrrxt.F for these reactions [kCAIRFUELNO] CAIRFUEL -> CAIRFUEL + NO [kMAIRFUELNO] MAIRFUEL -> MAIRFUEL + NO [kCAIRFUELO31] CAIRFUEL -> CAIRFUEL + O3 [kMAIRFUELO31] MAIRFUEL -> MAIRFUEL + O3 [kCAIRFUELO32] CAIRFUEL + O3 -> CAIRFUEL [kMAIRFUELO32] MAIRFUEL + O3 -> MAIRFUEL [kCAIRFUELHNO3] CAIRFUEL -> CAIRFUEL + HNO3 [kMAIRFUELHNO3] MAIRFUEL -> MAIRFUEL + HNO3 * New set of gas phase reactions for NH3/NH4/NO3. DH. [kNH3OH] NH3 + OH -> NH2 + H2O ; 1.7e-12, -710. [kNH3O1D] NH3 + O1D -> NH2 + OH ; 2.5e-10 [kNH2NO2] NH2 + NO2 -> N2O + H2O ; 2.1e-12, 650. [kNH2HO2] NH2 + HO2 -> NH3 + O2 ; 3.4e-11 [kNH2NO] NH2 + NO -> N2 + H2O ; 4.0e-12, 450. [kNH2O3] NH2 + O3 -> NH2O + O2 ; 4.3e-12, -930. [kNH2O2] NH2 + O2 -> NO + H2O ; 6.0e-21 [kNH2OO3] NH2O + O3 -> NH2 + 2 O2 ; 4.3e-12, -930. [kNH2ONO] NH2O + NO -> NH2 + NO2 ; 4.0e-12, 450. * Second set of heterogeneous reactions. DH. * On sulfates [kNH3SO4] NH3 -> ASNH4M * On seasalt [kN2O5SS] N2O5 -> [kHNO3SS1] HNO3 -> CSNO3M [kHNO3SS2] HNO3 -> CSNO3M [kNO2SS] NO2 -> 0.5*HNO3+0.5*HNO2 [kNO3SS] NO3 -> HNO3 [kHO2SS] HO2 -> 0.5*H2O2 + 0.5*O2 [kO3SS] O3 -> [kSO2SS] SO2 -> CSSO4M * On dust [kN2O5DUST] N2O5 -> 2 * HNO3 [kNO2DUST] NO2 -> 0.5*HNO3+0.5*HNO2 [kNO3DUST] NO3 -> HNO3 [kHO2DUST] HO2 -> 0.5*H2O2 + 0.5*O2 [kO3DUST] O3 -> [kSO2DUST] SO2 -> CSSO4M [kHNO3DUST] HNO3 -> CINO3M * On carbonaceaous aerosols [kN2O5BC] N2O5 -> 2 * HNO3 [kNO2BC] NO2 -> HNO2 [kNO3BC] NO3 -> HNO3 [kHO2BC] HO2 -> 0.5*H2O2 + 0.5*O2 [kO3BC] O3 -> [kSO2BC] SO2 -> [kHNO3BC] HNO3 -> HNO2 * Note the following reactions do not appear in this list but are hard coded in INCA since they involve * equilibrium with the aqueous phase. DH. * * SO2 + O3 -> ASSO4M * SO2 + H2O2 -> ASSO4M * NH3 + HNO3 -> ASNH4M + ASNO3M Endent Heterogeneous HNO3 H2O2 HNO2 HNO4 CH3OOH CH3OH CH2O C2H5OH CH3CHO CH3COOH CH3COOOH CH3COCHO CH3COCH3 C2H5OOH MVK MEK PAN ONITR ONITU C3H7OOH PROPEOOH PROPAOOH PCHO MACROOH MEKOOH ALKANOOH ALKENOOH AROMOOH XOOH SO2 H2S DMS DMSO NH3 ASSO4M ASNH4M ASNO3M CSNO3M CINO3M APp1g APp2g ARp1g ARp2g Pb210 Endent Ext Forcing NO O3L COLD H2 CAIRFUEL MAIRFUEL SO2 ASBCM AIBCM ASPOMM AIPOMM ASSO4M ASN AIN N2O CH4 CO MCF CH3OH C2H5OH C2H6 C3H8 ALKAN C2H4 C3H6 C2H2 ALKEN AROM CH2O CH3CHO CH3COCH3 MEK MVK MACR CH3COOH ISOP APIN NH3 H2S Endent ENDPAR TRANSPORT hor-advect O3, O, O1D, Rn222, Pb210 MCF, O3I, O3S, H2 H2O2, N2O, NO NO2, NO3, HNO2 HNO3, HNO4, N2O5 CH4 CO,CH3OOH, CH3OH CH2O, C2H6, C2H4 C3H8, C3H6,C2H2 ISOP, APIN C2H5OH, CH3CHO CH3COOH, CH3COOOH CH3COCHO CH3COCH3, C2H5OOH C3H7OOH, PROPEOOH PROPAOOH, PAN, MPAN MACR, MVK O3OLSB, MEK, PCHO ISOPNO3, APINO3 APINPAN, PCO3PAN ONITU, ONITR ALKAN, ALKEN, AROM MACROOH, MEKOOH ALKANOOH, ALKENOOH AROMOOH, XOOH SO2, H2S, DMS, DMSO CIDUSTM, CIN AIBCM, AIPOMM, AIN CSSSM, CSSO4M CSMSAM, CSN ASSSM, ASBCM, ASPOMM ASSO4M, ASMSAM ASN, SSSSM, SSN CAIRFUEL MAIRFUEL O3L COLD * Stratospheric Version CH3 HCO NH3, NH2, NH2O CINO3M, CSNO3M ASNH4M, ASNO3M APp1g, APp2g ARp1g, ARp2g ASAPp1a, ASAPp2a ASARp1a, ASARp2a * All endlst ver-advect O3, O, O1D, Rn222, Pb210 MCF, O3I, O3S, H2 H2O2, N2O, NO NO2, NO3, HNO2 HNO3, HNO4, N2O5 CH4 CO,CH3OOH, CH3OH CH2O, C2H6, C2H4 C3H8, C3H6,C2H2 ISOP, APIN C2H5OH, CH3CHO CH3COOH, CH3COOOH CH3COCHO CH3COCH3, C2H5OOH C3H7OOH, PROPEOOH PROPAOOH, PAN, MPAN MACR, MVK O3OLSB, MEK, PCHO ISOPNO3, APINO3 APINPAN, PCO3PAN ONITU, ONITR ALKAN, ALKEN, AROM MACROOH, MEKOOH ALKANOOH, ALKENOOH AROMOOH, XOOH SO2, H2S, DMS, DMSO CIDUSTM, CIN AIBCM, AIPOMM, AIN CSSSM, CSSO4M CSMSAM, CSN ASSSM, ASBCM, ASPOMM ASSO4M, ASMSAM ASN, SSSSM, SSN CAIRFUEL MAIRFUEL O3L COLD * Stratospheric Version CH3 HCO NH3, NH2, NH2O CINO3M, CSNO3M ASNH4M, ASNO3M APp1g, APp2g ARp1g, ARp2g ASAPp1a, ASAPp2a ASARp1a, ASARp2a * All endlst convection O3, O, O1D, Rn222, Pb210 MCF, O3I, O3S, H2 H2O2, N2O, NO NO2, NO3, HNO2 HNO3, HNO4, N2O5 CH4 CO,CH3OOH, CH3OH CH2O, C2H6, C2H4 C3H8, C3H6,C2H2 ISOP, APIN C2H5OH, CH3CHO CH3COOH, CH3COOOH CH3COCHO CH3COCH3, C2H5OOH C3H7OOH, PROPEOOH PROPAOOH, PAN, MPAN MACR, MVK O3OLSB, MEK, PCHO ISOPNO3, APINO3 APINPAN, PCO3PAN ONITU, ONITR ALKAN, ALKEN, AROM MACROOH, MEKOOH ALKANOOH, ALKENOOH AROMOOH, XOOH SO2, H2S, DMS, DMSO CIDUSTM, CIN AIBCM, AIPOMM, AIN CSSSM, CSSO4M CSMSAM, CSN ASSSM, ASBCM, ASPOMM ASSO4M, ASMSAM ASN, SSSSM, SSN CAIRFUEL MAIRFUEL O3L COLD * Stratospheric Version CH3 HCO NH3, NH2, NH2O CINO3M, CSNO3M ASNH4M, ASNO3M APp1g, APp2g ARp1g, ARp2g ASAPp1a, ASAPp2a ASARp1a, ASARp2a * All endlst pblayer O3, O, O1D, Rn222, Pb210 MCF, O3I, O3S, H2 H2O2, N2O, NO NO2, NO3, HNO2 HNO3, HNO4, N2O5 CH4 CO,CH3OOH, CH3OH CH2O, C2H6, C2H4 C3H8, C3H6,C2H2 ISOP, APIN C2H5OH, CH3CHO CH3COOH, CH3COOOH CH3COCHO CH3COCH3, C2H5OOH C3H7OOH, PROPEOOH PROPAOOH, PAN, MPAN MACR, MVK O3OLSB, MEK, PCHO ISOPNO3, APINO3 APINPAN, PCO3PAN ONITU, ONITR ALKAN, ALKEN, AROM MACROOH, MEKOOH ALKANOOH, ALKENOOH AROMOOH, XOOH H2, SO2, H2S, DMS, DMSO CIDUSTM, CIN AIBCM, AIPOMM, AIN CSSSM, CSSO4M CSMSAM, CSN ASSSM, ASBCM, ASPOMM ASSO4M, ASMSAM ASN, SSSSM, SSN CAIRFUEL MAIRFUEL O3L COLD * Stratospheric Version CH3 HCO NH3, NH2, NH2O CINO3M, CSNO3M ASNH4M, ASNO3M APp1g, APp2g ARp1g, ARp2g ASAPp1a, ASAPp2a ASARp1a, ASARp2a * All endlst ENDPAR SIMULATION PARAMETERS Spatial Dimensions Longitude points = XNBPOINT Latitude points = 1 Vertical points = XLEV GCM long = XLON GCM lat = XLAT Endent Numerical Control Implicit Iterations = 30 EBI Iterations = 35 Endent Surface Flux N2O CH4 CO H2 NO MCF C2H5OH C2H6 C3H8 ALKAN C2H4 C3H6 ALKEN C2H2 AROM CH2O CH3CHO CH3COCH3 MEK MVK CH3COOH ISOP APIN SO2,H2S,DMS ASSO4M NH3 Endent Version Options machine = sx5 work dir = $QSUB_WORKDIR/run subfile = lmdz.job multitask = off norms = off fixer = off cpus = 1 relhum = on geoheight = on userhook = on namemod = on transmod = on tavgprnt = on modules = on netcdfdouble = on Endent Execution Options Qsub file = yes Endent Job Control Simulation length = 180d Simulation Time Step = 1200 Cray Time Limit = 200h Cray Memory = 120 Case = test Restart = true Crayque = reg Endent Inputs Start time = 2Y:01Mon:4d Dynamics MSS file = /STACY/ccm2/fo02/hist/h0023 Dynhisttape = short Multi level fields = 15 Single level fields = 6 Ic MSS file = /DIDIER/ctm/mozv1std/hist/h000 Endent Outputs Write frequency = 1d Start File Number = 001 Density = 4 Retention time = 1y Species Inst Endlst Avgr All Endlst Endent Group Members Inst Endlst Avgr All Endlst Endent Surface Flux Inst Endlst Avgr All Endlst Endent Deposition Flux Inst Endlst Avgr All Endlst Endent Deposition Velocity Inst Endlst Avgr All Endlst Endent Temperature = avgr, inst Watervapor = avgr, inst Surface Pressure = avgr, inst Photorates Inst Endlst Avgr Endlst Endent Reaction rates Inst Endlst Avgr Endlst Endent Washout rates Inst Endlst Avgr All Endlst Endent External forcing Inst Endlst Avgr All Endlst Endent Print time step = 24h Endent ENDPAR ENDSIM