! 01/20/2010: B. Hutzell created based on SAPRC07T Mechanism, version "C" ! from William Carter dated 12-Jan-2010 09:56. The version from Carter ! incoporates comments from CARB peer review and corrects errors ! explained in Appendix E of the SAPRC07 report. ! 1) Added species and reactions for secondary organic aerosol ! production as represented in the CMAQ AERO5 alogrithm. ! 2) Added reactive tracers for HCHO, CCHO, and ACROLEIN emissions ! 01/26/2010 B. Hutzell corrected rate constants for reactions 11, 12, 20, BR18 ! and BR19 noticed by Sharon Shearer at UC Berkeley on Jan 22, 2010 ! For reactions 11 and 12, the fall off parameter changed from &1.0 ! to &1.33. For reaction 20, the rate constant went from 1.63e-10 to ! 1.63e-10@-60. For reactions BR18 and BR19, the fall off parameter ! changed from &1.0 to &1.41. ! 11/09/2011 Y. Xie added updated isprene oxidation (OH, NO3) scheme ! 02/10/2012 B. Hutzell changed the rate constant for N2O5 and H2O termmolecular ! reactions to zero and cut the bimolecular rate constant for N2O5 and H2O ! to 1.0e-22 from 2.2e-22 based on preferences in IUPAC 2010 data sheet ! 06/07/2012 B. Hutzell corrected Reaction TR10 so product is CL not HCL ! 06/07/2012 B. Hutzell changed OH + NO2 rate constant to recommndations given ! in supplementary material for Mollner et al. (2010), Science 330, 646. ! 08/21/2012 B. Hutzell turned off NO2EX cycle to setting EX1 rate constant to zero ! Note that EXOH originally used rate constant of zero by insert a blank ! in the appropriate space. A zero has replaced the blank to remove ! ambiguities. ! 12/20/2012 H. Pye Added later generation isoprene products formed under high NOx ! conditions. Includes separation of some previously lumped species (MACO3, ! MAPAN) and inclusion of new species such as MAE and HMML. For MAE and HMML ! formation, see Kjaergaard et al. (2012), J Phys Chem A and Lin et al. ! (2012) submitted to PNAS. ! B.Hutzell 07/10/14 ! added 1) inorganic heterogeneous reactions for N2O5 and NO2, 2) oligomerization reactions for ! SOA species, excluding species derived from isoprene and 3) aging reactions for primary ! organic carbon and non-carbon aerosol species ! Golam Sarwar 12/02/14 ! -Added ozone loss representing a simplification halogen reactions chemistry over sea-water ! B.Hutzell 01/27/15 ! 1) implemented the nonaromatic changes found in the supplementary material for the paper: ! Carter and Gookyoung (2013), Development of revised SAPRC aromatics mechanisms, Atm. Env., ! vol. 77, pp 404-414, http://dx.doi.org/10.1016/j.atmosenv.2013.05.021. ! (http://www.sciencedirect.com/science/article/pii/S1352231013003646) ! a) modified reaction BR22, BR32, BR43, and IS70, the MECO3, RCO3, BZCO3, and MACO3 reactions ! with HO2 based on IUPAC (2009) recommendations for HO2 + acyl radical reactions: ! http://iupac.pole-ether.fr/htdocs/datasheets/pdf/HOx_VOC54_HO2_CH3CO3.pdf (last accessed Jan. 2015). ! b) corrected reaction BE10, ACETYLENE + NO3, by setting the temperature power for k0 to zero ! and setting temperature for kinf to -2 ! c) corrected reaction BE04, ETHENE + NO3, by setting the temperature power to zero ! d) revised GLY reactions with OH and NO3 based IUPAC (2008) recomendation that introduces a new ! peroxy radical species HCOCO3: ! http://iupac.pole-ether.fr/htdocs/datasheets/pdf/HOx_VOC16_HO_(CHO)2.pdf (last accessed Jan. 2015). ! 2) revised N2O5 + H2O heterogeneous reaction to yield HNO3 and CLNO2 mechanism based on Sarwar et al. (2014) ! Importance of tropospheric ClNO2 chemistry across the Northern Hemisphere, GRL. vol. 41, pp. 4050-4058. ! 3) changed the OH + NO2 reaction based on the recommendation of the IUPAC datasheet: ! http://iupac.pole-ether.fr/htdocs/datasheets/pdf/NOx13_HO_NO2.pdf (last accessed Jan. 2015). ! 4) removed species NO2EX, excited NO2, and its reactions ! 01/29/2015 H. Pye ! 1) updated isoprene nitrate reaction rates with OH, NO, O3 following ! Lee et al. J. Phys. Chem. A (2014) dx.doi.org/10.1021/jp4107603. ! 2) Added isomerization of MACR+OH peroxy radical (addition channel) following ! Crounse et al. J. Phys. Chem. A. (2012) http://pubs.acs.org/doi/abs/10.1021/jp211560u. ! 3) Minor update to MACR+OH peroxy radical product yields following Crounse et al. ! -MACROO (product from addition channel): ~43-48% of MACR oxidation is addition ! to external olefinic carbon, ~0-9% is addition to internal olefinic carbon ! -IMACO3 (product from abstraction channel leading to MPAN): ~45-50% of MACR oxidation ! 04-06/2015 H. Pye Retained TERP (monoterpene) nitrate species identity ! by renaming RNO3, zRNO3 to MTNO3, zMTNO3 in ! monoterpene reaction. APIN does not form SOA, so its RNO3 was not renamed. ! Reclassified ROOH from TERP+NO3+HO2 as MTNO3 (it has both -OOH and -ONO2) ! MTNO3 is semivolatile and forms SOA via partitioning ! 04/21/2015 H. Pye Updated chemistry to track isoprene nitrate aerosol precursors: ! 1) Renamed PROPNNB from NIT1NO3OOA (from ISOPRENE+NO3+NO3 ) ! to PROPNN where PROPNN refers to isoprene nitrates with only ONE nitrate functional group ! 2) PROPNNB from ISOPRENE+NO3,+NO3 leading to dinitrates renamed ISOPNN (C5O9N2H10, MW=226 g/mol). ! 3) PROPNNB from ISOPRENE+NO3,+OH with one nitrate and one OH named PROPNN ! 4) Nitrate from ISOPRENE+NO3,+O3 is relabeled PROPNN ! 5) ISOPNN is semivolatile and forms SOA via partitioning ! See Rollins et al. 2009 ACP for info on second generation isoprene nitrates. ! 04-06/2015 H. Pye Added hydrolysis of particle-phase nitrates (AMTNO3, AISOPNN) with 3 hour lifetime. ! 06/2015 H. Pye Added uptake of GLY and MGLY to particles to form SOA ! 07/2015 H. Pye Corrected NO2, XC, and XN in MTNO3 forming reactions. See Pye et al. 2015 in prep. SAPRC07TIC_AE6I_AQ ELIMINATE = XN; XC; END ELIMINATE REACTIONS [CM] = <1> NO2 = NO + O3P # 1.0/; <2> O3P + O2 + M = O3 # 5.68e-34^-2.60; <3> O3P + O3 = # 8.00e-12@2060; <4> O3P + NO = NO2 # 9.00e-32^-1.50&3.00e-11&0.60&1.0; <5> O3P + NO2 = NO # 5.50e-12@-188; <6> O3P + NO2 = NO3 # 2.50e-31^-1.80&2.20e-11^-0.70&0.60&1.0; <7> O3 + NO = NO2 # 3.00e-12@1500; <8> O3 + NO2 = NO3 # 1.40e-13@2470; <9> NO + NO3 = 2*NO2 # 1.80e-11@-110; <10> NO + NO + O2 = 2*NO2 # 3.30e-39@-530; <11> NO2 + NO3 = N2O5 # 3.60e-30^-4.10&1.90e-12^0.20&0.35&1.33; <12> N2O5 = NO2 + NO3 # 1.30e-03^-3.50@11000&9.70e+14^0.10@11080&0.35&1.33; <13> N2O5 + H2O = 2*HNO3 # 1.00e-22; <14> N2O5 + H2O + H2O = 2*HNO3 # 0.00e+00; !<14> N2O5 + H2O + H2O = 2*HNO3 # 1.80e-39; <15> NO2 + NO3 = NO + NO2 # 4.50e-14@1260; <16> NO3 = NO # 1.0/; <17> NO3 = NO2 + O3P # 1.0/; <18> O3 = O1D # 1.0/; <19> O3 = O3P # 1.0/; <20> O1D + H2O = 2*OH # 1.63e-10@-60; <21> O1D + M = O3P # 2.38e-11@-96; <22> OH + NO = HONO # 7.00e-31^-2.60&3.60e-11^-0.10&0.60&1.0; <23> HONO = OH + NO # 1.0/; <24> OH + HONO = NO2 # 2.50e-12@-260; <25> OH + NO2 = HNO3 # 3.2e-30^-4.50&3.0e-11&0.41&1.24; <26> OH + NO3 = HO2 + NO2 # 2.00e-11; <27> OH + HNO3 = NO3 %2 # 2.40e-14@-460&2.70e-17@-2199&6.50e-34@-1335; <28> HNO3 = OH + NO2 # 1.0/; <29> OH + CO = HO2 + CO2 %3 # 1.44e-13@0&3.43e-33@0; <30> OH + O3 = HO2 # 1.70e-12@940; <31> HO2 + NO = OH + NO2 # 3.60e-12@-270; <32> HO2 + NO2 = HNO4 # 2.00e-31^-3.40&2.90e-12^-1.10&0.60&1.0; <33> HNO4 = HO2 + NO2 # 3.72e-05^-2.40@10650&5.42e+15^-2.30@11170&0.60&1.0; <34> HNO4 = 0.61*HO2 + 0.61*NO2 + 0.39*OH + 0.39*NO3 # 1.0/; <35> HNO4 + OH = NO2 # 1.30e-12@-380; <36> HO2 + O3 = OH # 2.03e-16^4.57@-693; <37> HO2 + HO2 = HO2H %3 # 2.20e-13@-600&1.90e-33@-980; <38> HO2 + HO2 + H2O = HO2H %3 # 3.08e-34@-2800&2.66e-54@-3180; <39> NO3 + HO2 = 0.8*OH + 0.8*NO2 + 0.2*HNO3 # 4.00e-12; <40> NO3 + NO3 = 2*NO2 # 8.50e-13@2450; <41> HO2H = 2*OH # 1.0/; <42> HO2H + OH = HO2 # 1.80e-12; <43> OH + HO2 = # 4.80e-11@-250; <44> OH + SO2 = HO2 + SULF + SULRXN # 3.30e-31^-4.30&1.60e-12&0.60&1.0; <45> OH + H2 = HO2 # 7.70e-12@2100; MEO2 + NO = NO2 + HCHO + HO2 # 2.30e-12@-360; MEO2 + HO2 = COOH # 3.46e-13^0.36@-780; MEO2 + HO2 = HCHO # 3.34e-14^-3.53@-780; MEO2 + NO3 = HCHO + HO2 + NO2 # 1.30e-12; MEO2 + MEO2 = MEOH + HCHO # 6.39e-14^-1.80@-365; MEO2 + MEO2 = 2*HCHO + 2*HO2 # 7.40e-13@520; RO2C + NO = NO2 # 2.60e-12@-380; RO2C + HO2 = # 3.80e-13@-900; RO2C + NO3 = NO2 # 2.30e-12; RO2C + MEO2 = 0.5*HO2 + 0.75*HCHO + 0.25*MEOH # 2.00e-13; RO2C + RO2C = # 3.50e-14; RO2XC + NO = XN # 1.0*K; RO2XC + HO2 = # 1.0*K; RO2XC + NO3 = NO2 # 1.0*K; RO2XC + MEO2 = 0.5*HO2 + 0.75*HCHO + 0.25*MEOH # 1.0*K; RO2XC + RO2C = # 1.0*K; RO2XC + RO2XC = # 1.0*K; MECO3 + NO2 = PAN # 2.70e-28^-7.10&1.21e-11^-0.90&0.30&1.41; PAN = MECO3 + NO2 # 4.90e-03@12100&4.00e+16@13600&0.30&1.41; PAN = 0.6*MECO3 + 0.6*NO2 + 0.4*MEO2 + 0.4*CO2 + 0.4*NO3 # 1.0/; MECO3 + NO = MEO2 + CO2 + NO2 # 7.50e-12@-290; !revised acyl peroxy reaction with HO2 but splitting organic acid into two parts MECO3 + HO2 = 0.105*CCOOOH + 0.045*CCOOH + 0.15*O3 + 0.44*OH + 0.44*MEO2 + 0.44*CO2 # 5.20e-13@-980; MECO3 + NO3 = MEO2 + CO2 + NO2 # 1.0*K; MECO3 + MEO2 = 0.1*CCOOH + 0.1*HCHO + 0.9*HCHO + 0.9*HO2 + 0.9*MEO2 + 0.9*CO2 # 2.00e-12@-500; MECO3 + RO2C = MEO2 + CO2 # 4.40e-13@-1070; MECO3 + RO2XC = MEO2 + CO2 # 1.0*K; MECO3 + MECO3 = 2*MEO2 + 2*CO2 # 2.90e-12@-500; RCO3 + NO2 = PAN2 # 1.21e-11^-1.07@0; PAN2 = RCO3 + NO2 # 8.30e+16@13940; PAN2 = 0.6*RCO3 + 0.6*NO2 + 0.4*RO2C + 0.4*xHO2 + 0.4*yROOH + 0.4*xCCHO + 0.4*CO2 + 0.4*NO3 # 1.0/; RCO3 + NO = NO2 + RO2C + xHO2 + yROOH + xCCHO + CO2 # 6.70e-12@-340; !revised acyl peroxy reaction with HO2 but splitting organic acid into two parts RCO3 + HO2 = 0.3075*RCOOOH + .1025*RCOOH + 0.15*O3 + 0.44*OH + 0.44*xHO2 + 0.44*RO2C + 0.44*CO2 + 0.44*xCCHO + 0.44*yROOH # 1.0*K; RCO3 + NO3 = NO2 + RO2C + xHO2 + yROOH + xCCHO + CO2 # 1.0*K; RCO3 + MEO2 = HCHO + HO2 + RO2C + xHO2 + xCCHO + yROOH + CO2 # 1.0*K; RCO3 + RO2C = RO2C + xHO2 + xCCHO + yROOH + CO2 # 1.0*K; RCO3 + RO2XC = RO2C + xHO2 + xCCHO + yROOH + CO2 # 1.0*K; RCO3 + MECO3 = 2*CO2 + MEO2 + RO2C + xHO2 + yROOH + xCCHO # 1.0*K; RCO3 + RCO3 = 2*RO2C + 2*xHO2 + 2*xCCHO + 2*yROOH + 2*CO2 # 1.0*K; BZCO3 + NO2 = PBZN # 1.37e-11; PBZN = BZCO3 + NO2 # 7.90e+16@14000; PBZN = 0.6*BZCO3 + 0.6*NO2 + 0.4*CO2 + 0.4*BZO + 0.4*RO2C + 0.4*NO3 # 1.0/; BZCO3 + NO = NO2 + CO2 + BZO + RO2C # 1.0*K; !revised acyl peroxy reaction with HO2 but splitting organic acid into two parts BZCO3 + HO2 = .3075*RCOOOH + 0.1025*RCOOH + 0.15*O3 + 0.44*OH + 0.44*BZO + 0.44*RO2C + 0.44*CO2 # 1.0*K; BZCO3 + NO3 = NO2 + CO2 + BZO + RO2C # 1.0*K; BZCO3 + MEO2 = HCHO + HO2 + RO2C + BZO + CO2 # 1.0*K; BZCO3 + RO2C = RO2C + BZO + CO2 # 1.0*K; BZCO3 + RO2XC = RO2C + BZO + CO2 # 1.0*K; BZCO3 + MECO3 = 2*CO2 + MEO2 + BZO + RO2C # 1.0*K; BZCO3 + RCO3 = 2*CO2 + RO2C + xHO2 + yROOH + xCCHO + BZO + RO2C # 1.0*K; BZCO3 + BZCO3 = 2*BZO + 2*RO2C + 2*CO2 # 1.0*K; MACO3 + NO2 = MAPAN # 1.0*K; MAPAN = MACO3 + NO2 # 1.60e+16@13486; MAPAN = 0.6*MACO3 + 0.6*NO2 + 0.4*CO2 + 0.4*HCHO + 0.4*MECO3 + 0.4*NO3 # 1.0/; TBUO + NO2 = RNO3 - 2*XC # 2.40e-11; TBUO = ACETONE + MEO2 # 7.50e+14@8152; BZO + NO2 = NPHE # 2.30e-11@-150; BZO + HO2 = CRES - 1*XC # 1.0*K; BZO = CRES + RO2C + xHO2 - 1*XC # 1.00e-03; xHO2 + NO = NO + HO2 # 1.0*K; xHO2 + HO2 = HO2 # 1.0*K; xHO2 + NO3 = NO3 + HO2 # 1.0*K; xHO2 + MEO2 = MEO2 + 0.5*HO2 # 1.0*K; xHO2 + RO2C = RO2C + 0.5*HO2 # 1.0*K; xHO2 + RO2XC = RO2XC + 0.5*HO2 # 1.0*K; xHO2 + MECO3 = MECO3 + HO2 # 1.0*K; xHO2 + RCO3 = RCO3 + HO2 # 1.0*K; xHO2 + BZCO3 = BZCO3 + HO2 # 1.0*K; xHO2 + MACO3 = MACO3 + HO2 # 1.0*K; xOH + NO = NO + OH # 1.0*K; xOH + HO2 = HO2 # 1.0*K; xOH + NO3 = NO3 + OH # 1.0*K; xOH + MEO2 = MEO2 + 0.5*OH # 1.0*K; xOH + RO2C = RO2C + 0.5*OH # 1.0*K; xOH + RO2XC = RO2XC + 0.5*OH # 1.0*K; xOH + MECO3 = MECO3 + OH # 1.0*K; xOH + RCO3 = RCO3 + OH # 1.0*K; xOH + BZCO3 = BZCO3 + OH # 1.0*K; xOH + MACO3 = MACO3 + OH # 1.0*K; xNO2 + NO = NO + NO2 # 1.0*K; xNO2 + HO2 = HO2 + XN # 1.0*K; xNO2 + NO3 = NO3 + NO2 # 1.0*K; xNO2 + MEO2 = MEO2 + 0.5*NO2 + 0.5*XN # 1.0*K; xNO2 + RO2C = RO2C + 0.5*NO2 + 0.5*XN # 1.0*K; xNO2 + RO2XC = RO2XC + 0.5*NO2 + 0.5*XN # 1.0*K; xNO2 + MECO3 = MECO3 + NO2 # 1.0*K; xNO2 + RCO3 = RCO3 + NO2 # 1.0*K; xNO2 + BZCO3 = BZCO3 + NO2 # 1.0*K; xNO2 + MACO3 = MACO3 + NO2 # 1.0*K; xMEO2 + NO = NO + MEO2 # 1.0*K; xMEO2 + HO2 = HO2 + XC # 1.0*K; xMEO2 + NO3 = NO3 + MEO2 # 1.0*K; xMEO2 + MEO2 = MEO2 + 0.5*MEO2 + 0.5*XC # 1.0*K; xMEO2 + RO2C = RO2C + 0.5*MEO2 + 0.5*XC # 1.0*K; xMEO2 + RO2XC = RO2XC + 0.5*MEO2 + 0.5*XC # 1.0*K; xMEO2 + MECO3 = MECO3 + MEO2 # 1.0*K; xMEO2 + RCO3 = RCO3 + MEO2 # 1.0*K; xMEO2 + BZCO3 = BZCO3 + MEO2 # 1.0*K; xMEO2 + MACO3 = MACO3 + MEO2 # 1.0*K; xMECO3 + NO = NO + MECO3 # 1.0*K; xMECO3 + HO2 = HO2 + 2*XC # 1.0*K; xMECO3 + NO3 = NO3 + MECO3 # 1.0*K; xMECO3 + MEO2 = MEO2 + 0.5*MECO3 + XC # 1.0*K; xMECO3 + RO2C = RO2C + 0.5*MECO3 + XC # 1.0*K; xMECO3 + RO2XC = RO2XC + 0.5*MECO3 + XC # 1.0*K; xMECO3 + MECO3 = MECO3 + MECO3 # 1.0*K; xMECO3 + RCO3 = RCO3 + MECO3 # 1.0*K; xMECO3 + BZCO3 = BZCO3 + MECO3 # 1.0*K; xMECO3 + MACO3 = MACO3 + MECO3 # 1.0*K; xRCO3 + NO = NO + RCO3 # 1.0*K; xRCO3 + HO2 = HO2 + 3*XC # 1.0*K; xRCO3 + NO3 = NO3 + RCO3 # 1.0*K; xRCO3 + MEO2 = MEO2 + 0.5*RCO3 + 1.5*XC # 1.0*K; xRCO3 + RO2C = RO2C + 0.5*RCO3 + 1.5*XC # 1.0*K; xRCO3 + RO2XC = RO2XC + 0.5*RCO3 + 1.5*XC # 1.0*K; xRCO3 + MECO3 = MECO3 + RCO3 # 1.0*K; xRCO3 + RCO3 = RCO3 + RCO3 # 1.0*K; xRCO3 + BZCO3 = BZCO3 + RCO3 # 1.0*K; xRCO3 + MACO3 = MACO3 + RCO3 # 1.0*K; xMACO3 + NO = NO + MACO3 # 1.0*K; xMACO3 + HO2 = HO2 + 4*XC # 1.0*K; xMACO3 + NO3 = NO3 + MACO3 # 1.0*K; xMACO3 + MEO2 = MEO2 + 0.5*MACO3 + 2*XC # 1.0*K; xMACO3 + RO2C = RO2C + 0.5*MACO3 + 2*XC # 1.0*K; xMACO3 + RO2XC = RO2XC + 0.5*MACO3 + 2*XC # 1.0*K; xMACO3 + MECO3 = MECO3 + MACO3 # 1.0*K; xMACO3 + RCO3 = RCO3 + MACO3 # 1.0*K; xMACO3 + BZCO3 = BZCO3 + MACO3 # 1.0*K; xMACO3 + MACO3 = MACO3 + MACO3 # 1.0*K; xTBUO + NO = NO + TBUO # 1.0*K; xTBUO + HO2 = HO2 + 4*XC # 1.0*K; xTBUO + NO3 = NO3 + TBUO # 1.0*K; xTBUO + MEO2 = MEO2 + 0.5*TBUO + 2*XC # 1.0*K; xTBUO + RO2C = RO2C + 0.5*TBUO + 2*XC # 1.0*K; xTBUO + RO2XC = RO2XC + 0.5*TBUO + 2*XC # 1.0*K; xTBUO + MECO3 = MECO3 + TBUO # 1.0*K; xTBUO + RCO3 = RCO3 + TBUO # 1.0*K; xTBUO + BZCO3 = BZCO3 + TBUO # 1.0*K; xTBUO + MACO3 = MACO3 + TBUO # 1.0*K; xCO + NO = NO + CO # 1.0*K; xCO + HO2 = HO2 + XC # 1.0*K; xCO + NO3 = NO3 + CO # 1.0*K; xCO + MEO2 = MEO2 + 0.5*CO + 0.5*XC # 1.0*K; xCO + RO2C = RO2C + 0.5*CO + 0.5*XC # 1.0*K; xCO + RO2XC = RO2XC + 0.5*CO + 0.5*XC # 1.0*K; xCO + MECO3 = MECO3 + CO # 1.0*K; xCO + RCO3 = RCO3 + CO # 1.0*K; xCO + BZCO3 = BZCO3 + CO # 1.0*K; xCO + MACO3 = MACO3 + CO # 1.0*K; HCHO = 2*HO2 + CO # 1.0/; HCHO = CO # 1.0/; HCHO + OH = HO2 + CO # 5.40e-12@-135; HCHO + NO3 = HNO3 + HO2 + CO # 2.00e-12@2431; CCHO + OH = MECO3 # 4.40e-12@-365; CCHO = CO + HO2 + MEO2 # 1.0/; CCHO + NO3 = HNO3 + MECO3 # 1.40e-12@1860; RCHO + OH = 0.965*RCO3 + 0.035*RO2C + 0.035*xHO2 + 0.035*xCO + 0.035*xCCHO + 0.035*yROOH # 5.10e-12@-405; RCHO = RO2C + xHO2 + yROOH + xCCHO + CO + HO2 # 1.0/; RCHO + NO3 = HNO3 + RCO3 # 1.40e-12@1601; ACETONE + OH = RO2C + xMECO3 + xHCHO + yROOH # 4.56e-14^3.65@-429; ACETONE = 0.62*MECO3 + 1.38*MEO2 + 0.38*CO # 5.00e-1/; MEK + OH = 0.967*RO2C + 0.039*RO2XC + 0.039*zRNO3 + 0.376*xHO2 + 0.51*xMECO3 + 0.074*xRCO3 + 0.088*xHCHO + 0.504*xCCHO + 0.376*xRCHO + yROOH + 0.3*XC # 1.30e-12^2.00@25; MEK = MECO3 + RO2C + xHO2 + xCCHO + yROOH # 1.75e-1/; MEOH + OH = HCHO + HO2 # 2.85e-12@345; HCOOH + OH = HO2 + CO2 # 4.50e-13; CCOOH + OH = 0.509*MEO2 + 0.491*RO2C + 0.509*CO2 + 0.491*xHO2 + 0.491*xMGLY + 0.491*yROOH - 0.491*XC # 4.20e-14@-855; RCOOH + OH = RO2C + xHO2 + 0.143*CO2 + 0.142*xCCHO + 0.4*xRCHO + 0.457*xBACL + yROOH - 0.455*XC # 1.20e-12; COOH + OH = 0.3*HCHO + 0.3*OH + 0.7*MEO2 # 3.80e-12@-200; COOH = HCHO + HO2 + OH # 1.0/; ROOH + OH = 0.744*OH + 0.251*RO2C + 0.004*RO2XC + 0.004*zRNO3 + 0.744*RCHO + 0.239*xHO2 + 0.012*xOH + 0.012*xHCHO + 0.012*xCCHO + 0.205*xRCHO + 0.034*xPROD2 + 0.256*yROOH - 0.115*XC # 2.50e-11; ROOH = RCHO + HO2 + OH # 1.0/; R6OOH + OH = 0.84*OH + 0.222*RO2C + 0.029*RO2XC + 0.029*zRNO3 + 0.84*PRD2 + 0.09*xHO2 + 0.041*xOH + 0.02*xCCHO + 0.075*xRCHO + 0.084*xPROD2 + 0.16*yROOH + 0.02*XC # 5.60e-11; R6OOH = OH + 0.142*HO2 + 0.782*RO2C + 0.077*RO2XC + 0.077*zRNO3 + 0.085*RCHO + 0.142*PRD2 + 0.782*xHO2 + 0.026*xCCHO + 0.058*xRCHO + 0.698*xPROD2 + 0.858*yR6OOH + 0.017*XC # 1.0/; RAOOH + OH = 0.139*OH + 0.148*HO2 + 0.589*RO2C + 0.124*RO2XC + 0.124*zRNO3 + 0.074*PRD2 + 0.147*MGLY + 0.139*IPRD + 0.565*xHO2 + 0.024*xOH + 0.448*xRCHO + 0.026*xGLY + 0.03*xMEK + 0.252*xMGLY + 0.073*xAFG1 + 0.073*xAFG2 + 0.713*yR6OOH + 2.674*XC # 1.41e-10; RAOOH = OH + HO2 + 0.5*GLY + 0.5*MGLY + 0.5*AFG1 + 0.5*AFG2 + 0.5*XC # 1.0/; GLY = 2*CO + 2*HO2 # 1.0/; GLY = HCHO + CO # 1.0/; ! changed GLY reactions with OH and NO3 GLY + OH = 0.70*HO2 + 1.40*CO + 0.3*HCOCO3 # 3.10e-12@-342.2; GLY + NO3 = HNO3 + 0.70*HO2 + 1.40*CO + 0.3*HCOCO3 # 2.80e-12@2390; MGLY = HO2 + CO + MECO3 # 1.0/; MGLY + OH = CO + MECO3 # 1.50e-11; MGLY + NO3 = HNO3 + CO + MECO3 # 1.40e-12@1895; BACL = 2*MECO3 # 1.0/; CRES + OH = 0.2*BZO + 0.8*RO2C + 0.8*xHO2 + 0.8*yR6OOH + 0.25*xMGLY + 5.05*XC # 1.70e-12@-950; CRES + NO3 = HNO3 + BZO + XC # 1.40e-11; NPHE + OH = BZO + XN # 3.50e-12; NPHE = HONO + 6*XC # 1.50e-3/; NPHE = 6*XC + XN # 1.50e-2/; BALD + OH = BZCO3 # 1.20e-11; BALD = 7*XC # 6.00e-2/; BALD + NO3 = HNO3 + BZCO3 # 1.34e-12@1860; AFG1 + OH = 0.217*MACO3 + 0.723*RO2C + 0.06*RO2XC + 0.06*zRNO3 + 0.521*xHO2 + 0.201*xMECO3 + 0.334*xCO + 0.407*xRCHO + 0.129*xMEK + 0.107*xGLY + 0.267*xMGLY + 0.783*yR6OOH + 0.284*XC # 7.40e-11; AFG1 + O3 = 0.826*OH + 0.522*HO2 + 0.652*RO2C + 0.522*CO + 0.174*CO2 + 0.432*GLY + 0.568*MGLY + 0.652*xRCO3 + 0.652*xHCHO + 0.652*yR6OOH - 0.872*XC # 9.66e-18; AFG1 = 1.023*HO2 + 0.173*MEO2 + 0.305*MECO3 + 0.5*MACO3 + 0.695*CO + 0.195*GLY + 0.305*MGLY + 0.217*XC # 1.0/; AFG2 + OH = 0.217*MACO3 + 0.723*RO2C + 0.06*RO2XC + 0.06*zRNO3 + 0.521*xHO2 + 0.201*xMECO3 + 0.334*xCO + 0.407*xRCHO + 0.129*xMEK + 0.107*xGLY + 0.267*xMGLY + 0.783*yR6OOH + 0.284*XC # 7.40e-11; AFG2 + O3 = 0.826*OH + 0.522*HO2 + 0.652*RO2C + 0.522*CO + 0.174*CO2 + 0.432*GLY + 0.568*MGLY + 0.652*xRCO3 + 0.652*xHCHO + 0.652*yR6OOH - 0.872*XC # 9.66e-18; AFG2 = PRD2 - 1*XC # 1.0/; AFG3 + OH = 0.206*MACO3 + 0.733*RO2C + 0.117*RO2XC + 0.117*zRNO3 + 0.561*xHO2 + 0.117*xMECO3 + 0.114*xCO + 0.274*xGLY + 0.153*xMGLY + 0.019*xBACL + 0.195*xAFG1 + 0.195*xAFG2 + 0.231*xIPRD + 0.794*yR6OOH + 0.938*XC # 9.35e-11; AFG3 + O3 = 0.471*OH + 0.554*HO2 + 0.013*MECO3 + 0.258*RO2C + 0.007*RO2XC + 0.007*zRNO3 + 0.58*CO + 0.19*CO2 + 0.366*GLY + 0.184*MGLY + 0.35*AFG1 + 0.35*AFG2 + 0.139*AFG3 + 0.003*MACR + 0.004*MVK + 0.003*IPRD + 0.095*xHO2 + 0.163*xRCO3 + 0.163*xHCHO + 0.095*xMGLY + 0.264*yR6OOH - 0.575*XC # 1.43e-17; MACR + O3 = 0.208*OH + 0.108*HO2 + 0.1*RO2C + 0.45*CO + 0.117*CO2 + 0.1*HCHO + 0.9*MGLY + 0.333*HCOOH + 0.1*xRCO3 + 0.1*xHCHO + 0.1*yROOH - 0.1*XC # 1.40e-15@2100; MACR + O3P = RCHO + XC # 6.34e-12; MVK + O3 = 0.164*OH + 0.064*HO2 + 0.05*RO2C + 0.05*xHO2 + 0.475*CO + 0.124*CO2 + 0.05*HCHO + 0.95*MGLY + 0.351*HCOOH + 0.05*xRCO3 + 0.05*xHCHO + 0.05*yROOH - 0.05*XC # 8.50e-16@1520; MVK + O3P = 0.45*RCHO + 0.55*MEK + 0.45*XC # 4.32e-12; MVK = 0.4*MEO2 + 0.6*CO + 0.6*PRD2 + 0.4*MACO3 - 2.2*XC # 1.0/; IPRD + OH = 0.289*MACO3 + 0.67*RO2C + 0.67*xHO2 + 0.041*RO2XC + 0.041*zRNO3 + 0.336*xCO + 0.055*xHCHO + 0.129*xHOCCHO + 0.013*xRCHO + 0.15*xMEK + 0.332*xPROD2 + 0.15*xGLY + 0.174*xMGLY + 0.711*yR6OOH - 0.504*XC # 6.19e-11; IPRD + O3 = 0.285*OH + 0.4*HO2 + 0.048*RO2C + 0.048*xRCO3 + 0.498*CO + 0.14*CO2 + 0.124*HCHO + 0.21*MEK + 0.023*GLY + 0.742*MGLY + 0.1*HCOOH + 0.372*RCOOH + 0.047*xHOCCHO + 0.001*xHCHO + 0.048*yR6OOH - 0.329*XC # 4.18e-18; IPRD + NO3 = 0.15*MACO3 + 0.15*HNO3 + 0.799*RO2C + 0.799*xHO2 + 0.051*RO2XC + 0.051*zRNO3 + 0.572*xCO + 0.227*xHCHO + 0.218*xRCHO + 0.008*xMGLY + 0.572*xRNO3 + 0.85*yR6OOH + 0.278*XN - 0.815*XC # 1.00e-13; IPRD = 1.233*HO2 + 0.467*MECO3 + 0.3*RCO3 + 1.233*CO + 0.3*HCHO + 0.467*HOCCHO + 0.233*MEK - 0.233*XC # 1.0/; PRD2 + OH = 0.472*HO2 + 0.379*xHO2 + 0.029*xMECO3 + 0.049*xRCO3 + 0.473*RO2C + 0.071*RO2XC + 0.071*zRNO3 + 0.002*HCHO + 0.211*xHCHO + 0.001*CCHO + 0.083*xCCHO + 0.143*RCHO + 0.402*xRCHO + 0.115*xMEK + 0.329*PRD2 + 0.007*xPROD2 + 0.528*yR6OOH + 0.877*XC # 1.55e-11; PRD2 = 0.913*xHO2 + 0.4*MECO3 + 0.6*RCO3 + 1.59*RO2C + 0.087*RO2XC + 0.087*zRNO3 + 0.303*xHCHO + 0.163*xCCHO + 0.78*xRCHO + yR6OOH - 0.091*XC # 4.86e-3/; RNO3 + OH = 0.189*HO2 + 0.305*xHO2 + 0.019*NO2 + 0.313*xNO2 + 0.976*RO2C + 0.175*RO2XC + 0.175*zRNO3 + 0.011*xHCHO + 0.429*xCCHO + 0.001*RCHO + 0.036*xRCHO + 0.004*xACETONE + 0.01*MEK + 0.17*xMEK + 0.008*PRD2 + 0.031*xPROD2 + 0.189*RNO3 + 0.305*xRNO3 + 0.157*yROOH + 0.636*yR6OOH + 0.174*XN + 0.04*XC # 7.20e-12; RNO3 = 0.344*HO2 + 0.554*xHO2 + NO2 + 0.721*RO2C + 0.102*RO2XC + 0.102*zRNO3 + 0.074*HCHO + 0.061*xHCHO + 0.214*CCHO + 0.23*xCCHO + 0.074*RCHO + 0.063*xRCHO + 0.008*xACETONE + 0.124*MEK + 0.083*xMEK + 0.19*PRD2 + 0.261*xPROD2 + 0.066*yROOH + 0.591*yR6OOH + 0.396*XC # 1.0/; HOCCHO = CO + 2*HO2 + HCHO # 1.0/; HOCCHO + NO3 = HNO3 + MECO3 # 1.0*K; ACROLEIN + OH = 0.25*xHO2 + 0.75*MACO3 + 0.25*RO2C + 0.167*xCO + 0.083*xHCHO + 0.167*xCCHO + 0.083*xGLY + 0.25*yROOH - 0.75*XC # 1.99e-11; ACROLEIN + O3 = 0.83*HO2 + 0.33*OH + 1.005*CO + 0.31*CO2 + 0.5*HCHO + 0.185*HCOOH + 0.5*GLY # 1.40e-15@2528; ACROLEIN + NO3 = 0.031*xHO2 + 0.967*MACO3 + 0.031*RO2C + 0.002*RO2XC + 0.002*zRNO3 + 0.967*HNO3 + 0.031*xCO + 0.031*xRNO3 + 0.033*yROOH + 0.002*XN - 1.097*XC # 1.18e-15; ACROLEIN + O3P = RCHO # 2.37e-12; ACROLEIN = 1.066*HO2 + 0.178*OH + 0.234*MEO2 + 0.33*MACO3 + 1.188*CO + 0.102*CO2 + 0.34*HCHO + 0.05*CCOOH - 0.284*XC # 1.0/; CCOOOH + OH = 0.98*MECO3 + 0.02*RO2C + 0.02*CO2 + 0.02*xOH + 0.02*xHCHO + 0.02*yROOH # 5.28e-12; CCOOOH = MEO2 + CO2 + OH # 1.0/; RCOOOH + OH = 0.806*RCO3 + 0.194*RO2C + 0.194*yROOH + 0.11*CO2 + 0.11*xOH + 0.11*xCCHO + 0.084*xHO2 + 0.084*xRCHO # 6.42e-12; RCOOOH = xHO2 + xCCHO + yROOH + CO2 + OH # 1.0/; !added reactions for HCOCO3, the Peroxy radical from H-abstraction of glyoxal, GLY HCOCO3 + NO = HO2 + CO + CO2 + NO2 # 1.0*K; HCOCO3 + NO2 = HO2 + CO + CO2 + NO3 # 1.0*K; HCOCO3 + HO2 = 0.44*OH + 0.44*HO2 + 0.44*CO + 0.44*CO2 + 0.56*GLY + 0.15*O3 # 1.0*K; xHCHO + NO = NO + HCHO # 1.0*K; xHCHO + HO2 = HO2 + XC # 1.0*K; xHCHO + NO3 = NO3 + HCHO # 1.0*K; xHCHO + MEO2 = MEO2 + 0.5*HCHO + 0.5*XC # 1.0*K; xHCHO + RO2C = RO2C + 0.5*HCHO + 0.5*XC # 1.0*K; xHCHO + RO2XC = RO2XC + 0.5*HCHO + 0.5*XC # 1.0*K; xHCHO + MECO3 = MECO3 + HCHO # 1.0*K; xHCHO + RCO3 = RCO3 + HCHO # 1.0*K; xHCHO + BZCO3 = BZCO3 + HCHO # 1.0*K; xHCHO + MACO3 = MACO3 + HCHO # 1.0*K; xCCHO + NO = NO + CCHO # 1.0*K; xCCHO + HO2 = HO2 + 2*XC # 1.0*K; xCCHO + NO3 = NO3 + CCHO # 1.0*K; xCCHO + MEO2 = MEO2 + 0.5*CCHO + XC # 1.0*K; xCCHO + RO2C = RO2C + 0.5*CCHO + XC # 1.0*K; xCCHO + RO2XC = RO2XC + 0.5*CCHO + XC # 1.0*K; xCCHO + MECO3 = MECO3 + CCHO # 1.0*K; xCCHO + RCO3 = RCO3 + CCHO # 1.0*K; xCCHO + BZCO3 = BZCO3 + CCHO # 1.0*K; xCCHO + MACO3 = MACO3 + CCHO # 1.0*K; xRCHO + NO = NO + RCHO # 1.0*K; xRCHO + HO2 = HO2 + 3*XC # 1.0*K; xRCHO + NO3 = NO3 + RCHO # 1.0*K; xRCHO + MEO2 = MEO2 + 0.5*RCHO + 1.5*XC # 1.0*K; xRCHO + RO2C = RO2C + 0.5*RCHO + 1.5*XC # 1.0*K; xRCHO + RO2XC = RO2XC + 0.5*RCHO + 1.5*XC # 1.0*K; xRCHO + MECO3 = MECO3 + RCHO # 1.0*K; xRCHO + RCO3 = RCO3 + RCHO # 1.0*K; xRCHO + BZCO3 = BZCO3 + RCHO # 1.0*K; xRCHO + MACO3 = MACO3 + RCHO # 1.0*K; xACETONE + NO = NO + ACETONE # 1.0*K; xACETONE + HO2 = HO2 + 3*XC # 1.0*K; xACETONE + NO3 = NO3 + ACETONE # 1.0*K; xACETONE + MEO2 = MEO2 + 0.5*ACETONE + 1.5*XC # 1.0*K; xACETONE + RO2C = RO2C + 0.5*ACETONE + 1.5*XC # 1.0*K; xACETONE + RO2XC = RO2XC + 0.5*ACETONE + 1.5*XC # 1.0*K; xACETONE + MECO3 = MECO3 + ACETONE # 1.0*K; xACETONE + RCO3 = RCO3 + ACETONE # 1.0*K; xACETONE + BZCO3 = BZCO3 + ACETONE # 1.0*K; xACETONE + MACO3 = MACO3 + ACETONE # 1.0*K; xMEK + NO = NO + MEK # 1.0*K; xMEK + HO2 = HO2 + 4*XC # 1.0*K; xMEK + NO3 = NO3 + MEK # 1.0*K; xMEK + MEO2 = MEO2 + 0.5*MEK + 2*XC # 1.0*K; xMEK + RO2C = RO2C + 0.5*MEK + 2*XC # 1.0*K; xMEK + RO2XC = RO2XC + 0.5*MEK + 2*XC # 1.0*K; xMEK + MECO3 = MECO3 + MEK # 1.0*K; xMEK + RCO3 = RCO3 + MEK # 1.0*K; xMEK + BZCO3 = BZCO3 + MEK # 1.0*K; xMEK + MACO3 = MACO3 + MEK # 1.0*K; xPROD2 + NO = NO + PRD2 # 1.0*K; xPROD2 + HO2 = HO2 + 6*XC # 1.0*K; xPROD2 + NO3 = NO3 + PRD2 # 1.0*K; xPROD2 + MEO2 = MEO2 + 0.5*PRD2 + 3*XC # 1.0*K; xPROD2 + RO2C = RO2C + 0.5*PRD2 + 3*XC # 1.0*K; xPROD2 + RO2XC = RO2XC + 0.5*PRD2 + 3*XC # 1.0*K; xPROD2 + MECO3 = MECO3 + PRD2 # 1.0*K; xPROD2 + RCO3 = RCO3 + PRD2 # 1.0*K; xPROD2 + BZCO3 = BZCO3 + PRD2 # 1.0*K; xPROD2 + MACO3 = MACO3 + PRD2 # 1.0*K; xGLY + NO = NO + GLY # 1.0*K; xGLY + HO2 = HO2 + 2*XC # 1.0*K; xGLY + NO3 = NO3 + GLY # 1.0*K; xGLY + MEO2 = MEO2 + 0.5*GLY + XC # 1.0*K; xGLY + RO2C = RO2C + 0.5*GLY + XC # 1.0*K; xGLY + RO2XC = RO2XC + 0.5*GLY + XC # 1.0*K; xGLY + MECO3 = MECO3 + GLY # 1.0*K; xGLY + RCO3 = RCO3 + GLY # 1.0*K; xGLY + BZCO3 = BZCO3 + GLY # 1.0*K; xGLY + MACO3 = MACO3 + GLY # 1.0*K; xMGLY + NO = NO + MGLY # 1.0*K; xMGLY + HO2 = HO2 + 3*XC # 1.0*K; xMGLY + NO3 = NO3 + MGLY # 1.0*K; xMGLY + MEO2 = MEO2 + 0.5*MGLY + 1.5*XC # 1.0*K; xMGLY + RO2C = RO2C + 0.5*MGLY + 1.5*XC # 1.0*K; xMGLY + RO2XC = RO2XC + 0.5*MGLY + 1.5*XC # 1.0*K; xMGLY + MECO3 = MECO3 + MGLY # 1.0*K; xMGLY + RCO3 = RCO3 + MGLY # 1.0*K; xMGLY + BZCO3 = BZCO3 + MGLY # 1.0*K; xMGLY + MACO3 = MACO3 + MGLY # 1.0*K; xBACL + NO = NO + BACL # 1.0*K; xBACL + HO2 = HO2 + 4*XC # 1.0*K; xBACL + NO3 = NO3 + BACL # 1.0*K; xBACL + MEO2 = MEO2 + 0.5*BACL + 2*XC # 1.0*K; xBACL + RO2C = RO2C + 0.5*BACL + 2*XC # 1.0*K; xBACL + RO2XC = RO2XC + 0.5*BACL + 2*XC # 1.0*K; xBACL + MECO3 = MECO3 + BACL # 1.0*K; xBACL + RCO3 = RCO3 + BACL # 1.0*K; xBACL + BZCO3 = BZCO3 + BACL # 1.0*K; xBACL + MACO3 = MACO3 + BACL # 1.0*K; xBALD + NO = NO + BALD # 1.0*K; xBALD + HO2 = HO2 + 7*XC # 1.0*K; xBALD + NO3 = NO3 + BALD # 1.0*K; xBALD + MEO2 = MEO2 + 0.5*BALD + 3.5*XC # 1.0*K; xBALD + RO2C = RO2C + 0.5*BALD + 3.5*XC # 1.0*K; xBALD + RO2XC = RO2XC + 0.5*BALD + 3.5*XC # 1.0*K; xBALD + MECO3 = MECO3 + BALD # 1.0*K; xBALD + RCO3 = RCO3 + BALD # 1.0*K; xBALD + BZCO3 = BZCO3 + BALD # 1.0*K; xBALD + MACO3 = MACO3 + BALD # 1.0*K; xAFG1 + NO = NO + AFG1 # 1.0*K; xAFG1 + HO2 = HO2 + 5*XC # 1.0*K; xAFG1 + NO3 = NO3 + AFG1 # 1.0*K; xAFG1 + MEO2 = MEO2 + 0.5*AFG1 + 2.5*XC # 1.0*K; xAFG1 + RO2C = RO2C + 0.5*AFG1 + 2.5*XC # 1.0*K; xAFG1 + RO2XC = RO2XC + 0.5*AFG1 + 2.5*XC # 1.0*K; xAFG1 + MECO3 = MECO3 + AFG1 # 1.0*K; xAFG1 + RCO3 = RCO3 + AFG1 # 1.0*K; xAFG1 + BZCO3 = BZCO3 + AFG1 # 1.0*K; xAFG1 + MACO3 = MACO3 + AFG1 # 1.0*K; xAFG2 + NO = NO + AFG2 # 1.0*K; xAFG2 + HO2 = HO2 + 5*XC # 1.0*K; xAFG2 + NO3 = NO3 + AFG2 # 1.0*K; xAFG2 + MEO2 = MEO2 + 0.5*AFG2 + 2.5*XC # 1.0*K; xAFG2 + RO2C = RO2C + 0.5*AFG2 + 2.5*XC # 1.0*K; xAFG2 + RO2XC = RO2XC + 0.5*AFG2 + 2.5*XC # 1.0*K; xAFG2 + MECO3 = MECO3 + AFG2 # 1.0*K; xAFG2 + RCO3 = RCO3 + AFG2 # 1.0*K; xAFG2 + BZCO3 = BZCO3 + AFG2 # 1.0*K; xAFG2 + MACO3 = MACO3 + AFG2 # 1.0*K; xAFG3 + NO = NO + AFG3 # 1.0*K; xAFG3 + HO2 = HO2 + 7*XC # 1.0*K; xAFG3 + NO3 = NO3 + AFG3 # 1.0*K; xAFG3 + MEO2 = MEO2 + 0.5*AFG3 + 3.5*XC # 1.0*K; xAFG3 + RO2C = RO2C + 0.5*AFG3 + 3.5*XC # 1.0*K; xAFG3 + RO2XC = RO2XC + 0.5*AFG3 + 3.5*XC # 1.0*K; xAFG3 + MECO3 = MECO3 + AFG3 # 1.0*K; xAFG3 + RCO3 = RCO3 + AFG3 # 1.0*K; xAFG3 + BZCO3 = BZCO3 + AFG3 # 1.0*K; xAFG3 + MACO3 = MACO3 + AFG3 # 1.0*K; xMACR + NO = NO + MACR # 1.0*K; xMACR + HO2 = HO2 + 4*XC # 1.0*K; xMACR + NO3 = NO3 + MACR # 1.0*K; xMACR + MEO2 = MEO2 + 0.5*MACR + 2*XC # 1.0*K; xMACR + RO2C = RO2C + 0.5*MACR + 2*XC # 1.0*K; xMACR + RO2XC = RO2XC + 0.5*MACR + 2*XC # 1.0*K; xMACR + MECO3 = MECO3 + MACR # 1.0*K; xMACR + RCO3 = RCO3 + MACR # 1.0*K; xMACR + BZCO3 = BZCO3 + MACR # 1.0*K; xMACR + MACO3 = MACO3 + MACR # 1.0*K; xMVK + NO = NO + MVK # 1.0*K; xMVK + HO2 = HO2 + 4*XC # 1.0*K; xMVK + NO3 = NO3 + MVK # 1.0*K; xMVK + MEO2 = MEO2 + 0.5*MVK + 2*XC # 1.0*K; xMVK + RO2C = RO2C + 0.5*MVK + 2*XC # 1.0*K; xMVK + RO2XC = RO2XC + 0.5*MVK + 2*XC # 1.0*K; xMVK + MECO3 = MECO3 + MVK # 1.0*K; xMVK + RCO3 = RCO3 + MVK # 1.0*K; xMVK + BZCO3 = BZCO3 + MVK # 1.0*K; xMVK + MACO3 = MACO3 + MVK # 1.0*K; xIPRD + NO = NO + IPRD # 1.0*K; xIPRD + HO2 = HO2 + 5*XC # 1.0*K; xIPRD + NO3 = NO3 + IPRD # 1.0*K; xIPRD + MEO2 = MEO2 + 0.5*IPRD + 2.5*XC # 1.0*K; xIPRD + RO2C = RO2C + 0.5*IPRD + 2.5*XC # 1.0*K; xIPRD + RO2XC = RO2XC + 0.5*IPRD + 2.5*XC # 1.0*K; xIPRD + MECO3 = MECO3 + IPRD # 1.0*K; xIPRD + RCO3 = RCO3 + IPRD # 1.0*K; xIPRD + BZCO3 = BZCO3 + IPRD # 1.0*K; xIPRD + MACO3 = MACO3 + IPRD # 1.0*K; xRNO3 + NO = NO + RNO3 # 1.0*K; xRNO3 + HO2 = HO2 + 6*XC + XN # 1.0*K; xRNO3 + NO3 = NO3 + RNO3 # 1.0*K; xRNO3 + MEO2 = MEO2 + 0.5*RNO3 + 0.5*XN + 3*XC # 1.0*K; xRNO3 + RO2C = RO2C + 0.5*RNO3 + 0.5*XN + 3*XC # 1.0*K; xRNO3 + RO2XC = RO2XC + 0.5*RNO3 + 0.5*XN + 3*XC # 1.0*K; xRNO3 + MECO3 = MECO3 + RNO3 # 1.0*K; xRNO3 + RCO3 = RCO3 + RNO3 # 1.0*K; xRNO3 + BZCO3 = BZCO3 + RNO3 # 1.0*K; xRNO3 + MACO3 = MACO3 + RNO3 # 1.0*K; xMTNO3 + NO = NO + MTNO3 # 1.0*K; xMTNO3 + HO2 = HO2 + 6*XC + XN # 2.65e-13@-1300; xMTNO3 + NO3 = NO3 + MTNO3 # 1.0*K; xMTNO3 + MEO2 = MEO2 + 0.5*MTNO3 + 0.5*XN + 3*XC # 1.0*K; xMTNO3 + RO2C = RO2C + 0.5*MTNO3 + 0.5*XN + 3*XC # 1.0*K; xMTNO3 + RO2XC = RO2XC + 0.5*MTNO3 + 0.5*XN + 3*XC # 1.0*K; xMTNO3 + MECO3 = MECO3 + MTNO3 # 1.0*K; xMTNO3 + RCO3 = RCO3 + MTNO3 # 1.0*K; xMTNO3 + BZCO3 = BZCO3 + MTNO3 # 1.0*K; xMTNO3 + MACO3 = MACO3 + MTNO3 # 1.0*K; xMTNO3 + IMACO3 = MACO3 + MTNO3 # 1.0*K; yROOH + NO = NO # 1.0*K; yROOH + HO2 = HO2 + ROOH - 3*XC # 1.0*K; yROOH + NO3 = NO3 # 1.0*K; yROOH + MEO2 = MEO2 + 0.5*MEK - 2*XC # 1.0*K; yROOH + RO2C = RO2C + 0.5*MEK - 2*XC # 1.0*K; yROOH + RO2XC = RO2XC + 0.5*MEK - 2*XC # 1.0*K; yROOH + MECO3 = MECO3 # 1.0*K; yROOH + RCO3 = RCO3 # 1.0*K; yROOH + BZCO3 = BZCO3 # 1.0*K; yROOH + MACO3 = MACO3 # 1.0*K; yR6OOH + NO = NO # 1.0*K; yR6OOH + HO2 = HO2 + R6OOH - 6*XC # 1.0*K; yR6OOH + NO3 = NO3 # 1.0*K; yR6OOH + MEO2 = MEO2 + 0.5*PRD2 - 3*XC # 1.0*K; yR6OOH + RO2C = RO2C + 0.5*PRD2 - 3*XC # 1.0*K; yR6OOH + RO2XC = RO2XC + 0.5*PRD2 - 3*XC # 1.0*K; yR6OOH + MECO3 = MECO3 # 1.0*K; yR6OOH + RCO3 = RCO3 # 1.0*K; yR6OOH + BZCO3 = BZCO3 # 1.0*K; yR6OOH + MACO3 = MACO3 # 1.0*K; yRAOOH + NO = NO # 1.0*K; yRAOOH + HO2 = HO2 + RAOOH - 8*XC # 1.0*K; yRAOOH + NO3 = NO3 # 1.0*K; yRAOOH + MEO2 = MEO2 + 0.5*PRD2 - 3*XC # 1.0*K; yRAOOH + RO2C = RO2C + 0.5*PRD2 - 3*XC # 1.0*K; yRAOOH + RO2XC = RO2XC + 0.5*PRD2 - 3*XC # 1.0*K; yRAOOH + MECO3 = MECO3 # 1.0*K; yRAOOH + RCO3 = RCO3 # 1.0*K; yRAOOH + BZCO3 = BZCO3 # 1.0*K; yRAOOH + MACO3 = MACO3 # 1.0*K; zRNO3 + NO = NO + RNO3 - 1*XN # 1.0*K; zRNO3 + HO2 = HO2 + 6*XC # 1.0*K; zRNO3 + NO3 = NO3 + PRD2 + HO2 # 1.0*K; zRNO3 + MEO2 = MEO2 + 0.5*PRD2 + 0.5*HO2 + 3*XC # 1.0*K; zRNO3 + RO2C = RO2C + 0.5*PRD2 + 0.5*HO2 + 3*XC # 1.0*K; zRNO3 + RO2XC = RO2XC + 0.5*PRD2 + 0.5*HO2 + 3*XC # 1.0*K; zRNO3 + MECO3 = MECO3 + PRD2 + HO2 # 1.0*K; zRNO3 + RCO3 = RCO3 + PRD2 + HO2 # 1.0*K; zRNO3 + BZCO3 = BZCO3 + PRD2 + HO2 # 1.0*K; zRNO3 + MACO3 = MACO3 + PRD2 + HO2 # 1.0*K; zMTNO3 + NO = NO + MTNO3 - 1*XN # 1.0*K; zMTNO3 + HO2 = HO2 + 6*XC # 2.65e-13@-1300; zMTNO3 + NO3 = NO3 + PRD2 + HO2 # 1.0*K; zMTNO3 + MEO2 = MEO2 + 0.5*PRD2 + 0.5*HO2 + 3*XC # 1.0*K; zMTNO3 + RO2C = RO2C + 0.5*PRD2 + 0.5*HO2 + 3*XC # 1.0*K; zMTNO3 + RO2XC = RO2XC + 0.5*PRD2 + 0.5*HO2 + 3*XC # 1.0*K; zMTNO3 + MECO3 = MECO3 + PRD2 + HO2 # 1.0*K; zMTNO3 + RCO3 = RCO3 + PRD2 + HO2 # 1.0*K; zMTNO3 + BZCO3 = BZCO3 + PRD2 + HO2 # 1.0*K; zMTNO3 + MACO3 = MACO3 + PRD2 + HO2 # 1.0*K; zMTNO3 + IMACO3 = IMACO3 + PRD2 + HO2 # 1.0*K; xHOCCHO + NO = NO + HOCCHO # 1.0*K; xHOCCHO + HO2 = HO2 + 2*XC # 1.0*K; xHOCCHO + NO3 = NO3 + HOCCHO # 1.0*K; xHOCCHO + MEO2 = MEO2 + 0.5*HOCCHO + XC # 1.0*K; xHOCCHO + RO2C = RO2C + 0.5*HOCCHO + XC # 1.0*K; xHOCCHO + RO2XC = RO2XC + 0.5*HOCCHO + XC # 1.0*K; xHOCCHO + MECO3 = MECO3 + HOCCHO # 1.0*K; xHOCCHO + RCO3 = RCO3 + HOCCHO # 1.0*K; xHOCCHO + BZCO3 = BZCO3 + HOCCHO # 1.0*K; xHOCCHO + MACO3 = MACO3 + HOCCHO # 1.0*K; xACROLEIN + NO = NO + ACROLEIN # 1.0*K; xACROLEIN + HO2 = HO2 + 3*XC # 1.0*K; xACROLEIN + NO3 = NO3 + ACROLEIN # 1.0*K; xACROLEIN + MEO2 = MEO2 + 0.5*ACROLEIN + 1.5*XC # 1.0*K; xACROLEIN + RO2C = RO2C + 0.5*ACROLEIN + 1.5*XC # 1.0*K; xACROLEIN + RO2XC = RO2XC + 0.5*ACROLEIN + 1.5*XC # 1.0*K; xACROLEIN + MECO3 = MECO3 + ACROLEIN # 1.0*K; xACROLEIN + RCO3 = RCO3 + ACROLEIN # 1.0*K; xACROLEIN + BZCO3 = BZCO3 + ACROLEIN # 1.0*K; xACROLEIN + MACO3 = MACO3 + ACROLEIN # 1.0*K; CH4 + OH = MEO2 # 1.85e-12@1690; ETHENE + OH = xHO2 + RO2C + 1.61*xHCHO + 0.195*xHOCCHO + yROOH # 1.00e-28^-4.50&8.80e-12^-0.85&0.60&1.0; ETHENE + O3 = 0.16*HO2 + 0.16*OH + 0.51*CO + 0.12*CO2 + HCHO + 0.37*HCOOH # 9.14e-15@2580; !corrected temperature power ETHENE + NO3 = xHO2 + RO2C + xRCHO + yROOH + XN - 1*XC # 3.30e-12@2880; ETHENE + O3P = 0.8*HO2 + 0.29*xHO2 + 0.51*MEO2 + 0.29*RO2C + 0.51*CO + 0.278*xCO + 0.278*xHCHO + 0.1*CCHO + 0.012*xGLY + 0.29*yROOH + 0.2*XC # 1.07e-11@800; PROPENE + OH = 0.984*xHO2 + 0.984*RO2C + 0.016*RO2XC + 0.016*zRNO3 + 0.984*xHCHO + 0.984*xCCHO + yROOH - 0.048*XC # 4.85e-12@-504; PROPENE + O3 = 0.165*HO2 + 0.35*OH + 0.355*MEO2 + 0.525*CO + 0.215*CO2 + 0.5*HCHO + 0.5*CCHO + 0.185*HCOOH + 0.075*CCOOH + 0.07*XC # 5.51e-15@1878; PROPENE + NO3 = 0.949*xHO2 + 0.949*RO2C + 0.051*RO2XC + 0.051*zRNO3 + yROOH + XN + 2.694*XC # 4.59e-13@1156; PROPENE + O3P = 0.45*RCHO + 0.55*MEK - 0.55*XC # 1.02e-11@280; BUTADIENE13 + OH = 0.951*xHO2 + 1.189*RO2C + 0.049*RO2XC + 0.049*zRNO3 + 0.708*xHCHO + 0.58*xACROLEIN + 0.471*xIPRD + yROOH - 0.797*XC # 1.48e-11@-448; BUTADIENE13 + O3 = 0.08*HO2 + 0.08*OH + 0.255*CO + 0.185*CO2 + 0.5*HCHO + 0.185*HCOOH + 0.5*ACROLEIN + 0.375*MVK + 0.125*PRD2 - 0.875*XC # 1.34e-14@2283; BUTADIENE13 + NO3 = 0.815*xHO2 + 0.12*xNO2 + 1.055*RO2C + 0.065*RO2XC + 0.065*zRNO3 + 0.115*xHCHO + 0.46*xMVK + 0.12*xIPRD + 0.355*xRNO3 + yROOH + 0.525*XN - 1.075*XC # 1.00e-13; BUTADIENE13 + O3P = 0.25*HO2 + 0.117*xHO2 + 0.118*xMACO3 + 0.235*RO2C + 0.015*RO2XC + 0.015*zRNO3 + 0.115*xCO + 0.115*xACROLEIN + 0.001*xAFG1 + 0.001*xAFG2 + 0.75*PRD2 + 0.25*yROOH - 1.532*XC # 2.26e-11@40; ISOPRENE + O3 = 0.066*HO2 + 0.266*OH + 0.192*xMACO3 + 0.192*RO2C + 0.008*RO2XC + 0.008*zRNO3 + 0.275*CO + 0.122*CO2 + 0.4*HCHO + 0.192*xHCHO + 0.204*HCOOH + 0.39*MACR + 0.16*MVK + 0.15*IPRD + 0.1*PRD2 + 0.2*yR6OOH - 0.559*XC # 7.86e-15@1912; ISOPRENE + O3P = 0.25*MEO2 + 0.24*xMACO3 + 0.24*RO2C + 0.01*RO2XC + 0.01*zRNO3 + 0.24*xHCHO + 0.75*PRD2 + 0.25*yR6OOH - 1.01*XC # 3.50e-11; APIN + OH = 0.799*xHO2 + 0.004*xRCO3 + 1.042*RO2C + 0.197*RO2XC + 0.197*zRNO3 + 0.002*xCO + 0.022*xHCHO + 0.776*xRCHO + 0.034*xACETONE + 0.02*xMGLY + 0.023*xBACL + yR6OOH + TRPRXN + 6.2*XC # 1.21e-11@-436; APIN + O3 = 0.009*HO2 + 0.102*xHO2 + 0.728*OH + 0.001*xMECO3 + 0.297*xRCO3 + 1.511*RO2C + 0.337*RO2XC + 0.337*zRNO3 + 0.029*CO + 0.051*xCO + 0.017*CO2 + 0.344*xHCHO + 0.24*xRCHO + 0.345*xACETONE + 0.008*MEK + 0.002*xGLY + 0.081*xBACL + 0.255*PRD2 + 0.737*yR6OOH + TRPRXN + 2.999*XC # 5.00e-16@530; APIN + NO3 = 0.056*xHO2 + 0.643*xNO2 + 0.007*xRCO3 + 1.05*RO2C + 0.293*RO2XC + 0.293*zRNO3 + 0.005*xCO + 0.007*xHCHO + 0.684*xRCHO + 0.069*xACETONE + 0.002*xMGLY + 0.056*xRNO3 + yR6OOH + 0.301*XN + 5.608*XC # 1.19e-12@-490; APIN + O3P = PRD2 + TRPRXN + 4*XC # 3.20e-11; ! correct the below B10 rate constant so infinity rate has temperature depedence ACETYLENE + OH = 0.3*HO2 + 0.7*OH + 0.3*CO + 0.3*HCOOH + 0.7*GLY # 5.50e-30&8.30e-13^-2.00&0.60&1.0; ACETYLENE + O3 = 1.5*HO2 + 0.5*OH + 1.5*CO + 0.5*CO2 # 1.00e-14@4100; BENZENE + OH = 0.57*HO2 + 0.29*xHO2 + 0.116*OH + 0.29*RO2C + 0.024*RO2XC + 0.024*zRNO3 + 0.29*xGLY + 0.57*CRES + 0.029*xAFG1 + 0.261*xAFG2 + 0.116*AFG3 + 0.314*yRAOOH + BENZRO2 - 0.976*XC # 2.33e-12@193; TOLUENE + OH = 0.181*HO2 + 0.454*xHO2 + 0.312*OH + 0.454*RO2C + 0.054*RO2XC + 0.054*zRNO3 + 0.238*xGLY + 0.151*xMGLY + 0.181*CRES + 0.065*xBALD + 0.195*xAFG1 + 0.195*xAFG2 + 0.312*AFG3 + 0.073*yR6OOH + 0.435*yRAOOH + TOLRO2 - 0.109*XC # 1.81e-12@-338; MXYL + OH = 0.159*HO2 + 0.52*xHO2 + 0.239*OH + 0.52*RO2C + 0.082*RO2XC + 0.082*zRNO3 + 0.1*xGLY + 0.38*xMGLY + 0.159*CRES + 0.041*xBALD + 0.336*xAFG1 + 0.144*xAFG2 + 0.239*AFG3 + 0.047*yR6OOH + 0.555*yRAOOH + XYLRO2 + 0.695*XC # 2.31e-11; OXYL + OH = 0.161*HO2 + 0.554*xHO2 + 0.198*OH + 0.554*RO2C + 0.087*RO2XC + 0.087*zRNO3 + 0.084*xGLY + 0.238*xMGLY + 0.185*xBACL + 0.161*CRES + 0.047*xBALD + 0.253*xAFG1 + 0.253*xAFG2 + 0.198*AFG3 + 0.055*yR6OOH + 0.586*yRAOOH + XYLRO2 + 0.484*XC # 1.36e-11; PXYL + OH = 0.159*HO2 + 0.487*xHO2 + 0.278*OH + 0.487*RO2C + 0.076*RO2XC + 0.076*zRNO3 + 0.286*xGLY + 0.112*xMGLY + 0.159*CRES + 0.088*xBALD + 0.045*xAFG1 + 0.067*xAFG2 + 0.278*AFG3 + 0.286*xAFG3 + 0.102*yR6OOH + 0.461*yRAOOH + XYLRO2 + 0.399*XC # 1.43e-11; TRIMETH_BENZ124 + OH = 0.022*HO2 + 0.627*xHO2 + 0.23*OH + 0.627*RO2C + 0.121*RO2XC + 0.121*zRNO3 + 0.074*xGLY + 0.405*xMGLY + 0.112*xBACL + 0.022*CRES + 0.036*xBALD + 0.088*xAFG1 + 0.352*xAFG2 + 0.23*AFG3 + 0.151*xAFG3 + 0.043*yR6OOH + 0.705*yRAOOH + XYLRO2 + 1.19*XC # 3.25e-11; ETOH + OH = 0.95*HO2 + 0.05*xHO2 + 0.05*RO2C + 0.081*xHCHO + 0.95*CCHO + 0.01*xHOCCHO + 0.05*yROOH - 0.001*XC # 5.49e-13^2.00@-530; ALK1 + OH = xHO2 + RO2C + xCCHO + yROOH # 1.34e-12^2.00@499; ALK2 + OH = 0.965*xHO2 + 0.965*RO2C + 0.035*RO2XC + 0.035*zRNO3 + 0.261*xRCHO + 0.704*xACETONE + yROOH - 0.105*XC # 1.49e-12^2.00@87; ALK3 + OH = 0.695*xHO2 + 0.236*xTBUO + 1.253*RO2C + 0.07*RO2XC + 0.07*zRNO3 + 0.026*xHCHO + 0.445*xCCHO + 0.122*xRCHO + 0.024*xACETONE + 0.332*xMEK + 0.983*yROOH + 0.017*yR6OOH - 0.046*XC # 1.51e-12@-126; ALK4 + OH = 0.83*xHO2 + 0.01*xMEO2 + 0.011*xMECO3 + 1.763*RO2C + 0.149*RO2XC + 0.149*zRNO3 + 0.002*xCO + 0.029*xHCHO + 0.438*xCCHO + 0.236*xRCHO + 0.426*xACETONE + 0.106*xMEK + 0.146*xPROD2 + yR6OOH - 0.119*XC # 3.75e-12@-44; ALK5 + OH = 0.647*xHO2 + 1.605*RO2C + 0.353*RO2XC + 0.353*zRNO3 + 0.04*xHCHO + 0.106*xCCHO + 0.209*xRCHO + 0.071*xACETONE + 0.086*xMEK + 0.407*xPROD2 + yR6OOH + 2.004*XC # 2.70e-12@-374; SOAALK + OH = OH + 0.47*ALKRXN # 2.70e-12@-374; OLE1 + OH = 0.871*xHO2 + 0.001*xMEO2 + 1.202*RO2C + 0.128*RO2XC + 0.128*zRNO3 + 0.582*xHCHO + 0.01*xCCHO + 0.007*xHOCCHO + 0.666*xRCHO + 0.007*xACETONE + 0.036*xACROLEIN + 0.001*xMACR + 0.012*xMVK + 0.009*xIPRD + 0.168*xPROD2 + 0.169*yROOH + 0.831*yR6OOH + 0.383*XC # 6.72e-12@-501; OLE1 + O3 = 0.095*HO2 + 0.057*xHO2 + 0.128*OH + 0.09*RO2C + 0.005*RO2XC + 0.005*zRNO3 + 0.303*CO + 0.088*CO2 + 0.5*HCHO + 0.011*xCCHO + 0.5*RCHO + 0.044*xRCHO + 0.003*xACETONE + 0.009*MEK + 0.185*HCOOH + 0.159*RCOOH + 0.268*PRD2 + 0.011*yROOH + 0.052*yR6OOH + 0.11*XC # 3.19e-15@1701; OLE1 + NO3 = 0.772*xHO2 + 1.463*RO2C + 0.228*RO2XC + 0.228*zRNO3 + 0.013*xCCHO + 0.003*xRCHO + 0.034*xACETONE + 0.774*xRNO3 + 0.169*yROOH + 0.831*yR6OOH + 0.226*XN - 1.149*XC # 5.37e-13@1047; OLE1 + O3P = 0.45*RCHO + 0.39*MEK + 0.16*PRD2 + 1.13*XC # 1.61e-11@326; OLE2 + OH = 0.912*xHO2 + 0.953*RO2C + 0.088*RO2XC + 0.088*zRNO3 + 0.179*xHCHO + 0.835*xCCHO + 0.51*xRCHO + 0.144*xACETONE + 0.08*xMEK + 0.002*xMVK + 0.012*xIPRD + 0.023*xPROD2 + 0.319*yROOH + 0.681*yR6OOH + 0.135*XC # 1.26e-11@-488; OLE2 + O3 = 0.094*HO2 + 0.041*xHO2 + 0.443*OH + 0.307*MEO2 + 0.156*xMECO3 + 0.008*xRCO3 + 0.212*RO2C + 0.003*RO2XC + 0.003*zRNO3 + 0.299*CO + 0.161*CO2 + 0.131*HCHO + 0.114*xHCHO + 0.453*CCHO + 0.071*xCCHO + 0.333*RCHO + 0.019*xRCHO + 0.051*ACETONE + 0.033*MEK + 0.001*xMEK + 0.024*HCOOH + 0.065*CCOOH + 0.235*RCOOH + 0.037*PRD2 + 0.073*yROOH + 0.136*yR6OOH + 0.16*XC # 8.59e-15@1255; OLE2 + NO3 = 0.4*xHO2 + 0.426*xNO2 + 0.035*xMEO2 + 1.193*RO2C + 0.14*RO2XC + 0.14*zRNO3 + 0.072*xHCHO + 0.579*xCCHO + 0.163*xRCHO + 0.116*xACETONE + 0.002*xMEK + 0.32*xRNO3 + 0.319*yROOH + 0.681*yR6OOH + 0.254*XN + 0.13*XC # 2.31e-13@-382; OLE2 + O3P = 0.079*RCHO + 0.751*MEK + 0.17*PRD2 + 0.739*XC # 1.43e-11@-111; ARO1 + OH = 0.123*HO2 + 0.566*xHO2 + 0.202*OH + 0.566*RO2C + 0.11*RO2XC + 0.11*zRNO3 + 0.158*xGLY + 0.1*xMGLY + 0.123*CRES + 0.072*xAFG1 + 0.185*xAFG2 + 0.202*AFG3 + 0.309*xPROD2 + 0.369*yR6OOH + TOLRO2 + 0.31*XC # 7.84e-12; ARO2MN + OH = 0.077*HO2 + 0.617*xHO2 + 0.178*OH + 0.617*RO2C + 0.128*RO2XC + 0.128*zRNO3 + 0.088*xGLY + 0.312*xMGLY + 0.134*xBACL + 0.077*CRES + 0.026*xBALD + 0.221*xAFG1 + 0.247*xAFG2 + 0.178*AFG3 + 0.068*xAFG3 + 0.057*xPROD2 + 0.101*yR6OOH + XYLRO2 + 1.459*XC # 3.09e-11; NAPHTHAL + OH = 0.077*HO2 + 0.617*xHO2 + 0.178*OH + 0.617*RO2C + 0.128*RO2XC + 0.128*zRNO3 + 0.088*xGLY + 0.312*xMGLY + 0.134*xBACL + 0.077*CRES + 0.026*xBALD + 0.221*xAFG1 + 0.247*xAFG2 + 0.178*AFG3 + 0.068*xAFG3 + 0.057*xPROD2 + 0.101*yR6OOH + PAHRO2 + 1.459*XC # 3.09e-11; TERP + OH = 0.734*xHO2 + 0.064*xRCO3 + 1.211*RO2C + 0.201*RO2XC + 0.201*zMTNO3 + 0.001*xCO + 0.411*xHCHO + 0.385*xRCHO + 0.037*xACETONE + 0.007*xMEK + 0.003*xMGLY + 0.009*xBACL + 0.003*xMVK + 0.002*xIPRD + 0.409*xPROD2 + yR6OOH + TRPRXN + 4.375*XC # 2.27e-11@-435; TERP + O3 = 0.078*HO2 + 0.046*xHO2 + 0.499*OH + 0.202*xMECO3 + 0.059*xRCO3 + 0.49*RO2C + 0.121*RO2XC + 0.121*zMTNO3 + 0.249*CO + 0.063*CO2 + 0.127*HCHO + 0.033*xHCHO + 0.208*xRCHO + 0.057*xACETONE + 0.002*MEK + 0.172*HCOOH + 0.068*RCOOH + 0.003*xMGLY + 0.039*xBACL + 0.002*xMACR + 0.001*xIPRD + 0.502*PRD2 + 0.428*yR6OOH + TRPRXN + 3.852*XC # 8.28e-16@785; TERP + NO3 = TERPNRO2 # 1.33e-12@-490; TERPNRO2 + NO = 0.827*NO2 + 0.688*MTNO3 + 0.424*RO2C + 0.227*HO2 + 0.026*RCO3 + 0.012*CO + 0.023*HCHO + 0.002*HOCCHO + 0.403*RCHO + 0.239*ACETONE + 0.005*MACR + 0.001*MVK + 0.004*IPRD + 0.485*XN + 1.035*XC # 1.0*K; TERPNRO2 + HO2 = 1.0*MTNO3 # 2.65e-13@-1300; TERPNRO2 + NO3 = 1.531*NO2 + 0.422*MTNO3 + 0.786*RO2C + 0.420*HO2 + 0.048*RCO3 + 0.022*CO + 0.043*HCHO + 0.004*HOCCHO + 0.746*RCHO + 0.443*ACETONE + 0.009*MACR + 0.002*MVK + 0.007*IPRD + 0.047*XN + 1.917*XC # 1.0*K; TERPNRO2 + MEO2 = 0.266*NO2 + 0.711*MTNO3 + 0.393*RO2C + 0.710*HO2 + 0.024*RCO3 + 0.011*CO + 0.772*HCHO + 0.002*HOCCHO + 0.373*RCHO + 0.222*ACETONE + 0.005*MACR + 0.001*MVK + 0.004*IPRD + 0.024*XN + 0.959*XC + 0.250*MEOH # 1.0*K; TERPNRO2 + RO2C = 0.266*NO2 + 0.711*MTNO3 + 0.393*RO2C + 0.210*HO2 + 0.024*RCO3 + 0.011*CO + 0.022*HCHO + 0.002*HOCCHO + 0.373*RCHO + 0.222*ACETONE + 0.005*MACR + 0.001*MVK + 0.004*IPRD + 0.024*XN + 0.959*XC # 1.0*K; TERPNRO2 + RO2XC = 0.266*NO2 + 0.711*MTNO3 + 0.393*RO2C + 0.210*HO2 + 0.024*RCO3 + 0.011*CO + 0.022*HCHO + 0.002*HOCCHO + 0.373*RCHO + 0.222*ACETONE + 0.005*MACR + 0.001*MVK + 0.004*IPRD + 0.024*XN + 0.959*XC # 1.0*K; TERPNRO2 + MECO3 = 0.531*NO2 + 0.422*MTNO3 + 0.786*RO2C + 0.420*HO2 + 0.048*RCO3 + 0.022*CO + 0.043*HCHO + 0.004*HOCCHO + 0.746*RCHO + 0.443*ACETONE + 0.009*MACR + 0.002*MVK + 0.007*IPRD + 0.047*XN + 1.917*XC + MEO2 + CO2 # 1.0*K; TERPNRO2 + RCO3 = 0.531*NO2 + 0.422*MTNO3 + 1.786*RO2C + 0.420*HO2 + 0.048*RCO3 + 0.022*CO + 0.043*HCHO + 0.004*HOCCHO + 0.746*RCHO + 0.443*ACETONE + 0.009*MACR + 0.002*MVK + 0.007*IPRD + 0.047*XN + 1.917*XC + CO2 + xHO2 + xCCHO + yROOH # 1.0*K; TERPNRO2 + BZCO3 = 0.531*NO2 + 0.422*MTNO3 + 1.786*RO2C + 0.420*HO2 + 0.048*RCO3 + 0.022*CO + 0.043*HCHO + 0.004*HOCCHO + 0.746*RCHO + 0.443*ACETONE + 0.009*MACR + 0.002*MVK + 0.007*IPRD + 0.047*XN + 1.917*XC + CO2 + BZO # 1.0*K; TERPNRO2 + MACO3 = 1.0*CO2 + 1.0*HCHO + 1.0*MECO3 + 0.786*RO2C + 0.420*HO2 + 0.531*NO2 + 0.048*RCO3 + 0.022*CO + 0.043*HCHO + 0.004*HOCCHO + 0.746*RCHO + 0.443*ACETONE + 0.009*MACR + 0.002*MVK + 0.007*IPRD + 0.422*MTNO3 + 0.047*XN + 1.917*XC # 1.0*K; TERPNRO2 + IMACO3 = 1.0*CO2 + 1.0*HCHO + 1.0*MECO3 + 0.786*RO2C + 0.420*HO2 + 0.531*NO2 + 0.048*RCO3 + 0.022*CO + 0.043*HCHO + 0.004*HOCCHO + 0.746*RCHO + 0.443*ACETONE + 0.009*MACR + 0.002*MVK + 0.007*IPRD + 0.422*MTNO3 + 0.047*XN + 1.917*XC # 1.0*K; TERP + O3P = 0.237*RCHO + 0.763*PRD2 + TRPRXN + 4.711*XC # 4.02e-11; SESQ + OH = 0.734*xHO2 + 0.064*xRCO3 + 1.211*RO2C + 0.201*RO2XC + 0.201*zRNO3 + 0.001*xCO + 0.411*xHCHO + 0.385*xRCHO + 0.037*xACETONE + 0.007*xMEK + 0.003*xMGLY + 0.009*xBACL + 0.003*xMVK + 0.002*xIPRD + 0.409*xPROD2 + yR6OOH + SESQRXN + 9.375*XC # 1.0*K; SESQ + O3 = 0.078*HO2 + 0.046*xHO2 + 0.499*OH + 0.202*xMECO3 + 0.059*xRCO3 + 0.49*RO2C + 0.121*RO2XC + 0.121*zRNO3 + 0.249*CO + 0.063*CO2 + 0.127*HCHO + 0.033*xHCHO + 0.208*xRCHO + 0.057*xACETONE + 0.002*MEK + 0.172*HCOOH + 0.068*RCOOH + 0.003*xMGLY + 0.039*xBACL + 0.002*xMACR + 0.001*xIPRD + 0.502*PRD2 + 0.428*yR6OOH + SESQRXN + 8.852*XC # 1.0*K; SESQ + NO3 = 0.227*xHO2 + 0.287*xNO2 + 0.026*xRCO3 + 1.786*RO2C + 0.46*RO2XC + 0.46*zRNO3 + 0.012*xCO + 0.023*xHCHO + 0.002*xCCHO + 0.403*xRCHO + 0.239*xACETONE + 0.005*xMACR + 0.001*xMVK + 0.004*xIPRD + 0.228*xRNO3 + yR6OOH + SESQRXN + 0.485*XN + 8.785*XC # 1.0*K; SESQ + O3P = 0.237*RCHO + 0.763*PRD2 + SESQRXN + 9.711*XC # 1.0*K; CL2 = 2*CL # 1.0/; CL + NO + M = CLNO # 7.60e-32^-1.80; CLNO = CL + NO # 1.0/; CL + NO2 = CLONO # 1.30e-30^-2.00&1.00e-10^-1.00&0.60&1.0; CL + NO2 = CLNO2 # 1.80e-31^-2.00&1.00e-10^-1.00&0.60&1.0; CLONO = CL + NO2 # 1.0/; CLNO2 = CL + NO2 # 1.0/; CL + HO2 = HCL # 3.44e-11^-0.56; CL + HO2 = CLO + OH # 9.41e-12^2.10; CL + O3 = CLO # 2.80e-11@250; CL + NO3 = CLO + NO2 # 2.40e-11; CLO + NO = CL + NO2 # 6.20e-12@-295; CLO + NO2 = CLONO2 # 1.80e-31^-3.40&1.50e-11^-1.90&0.60&1.0; CLONO2 = CLO + NO2 # 1.0/; CLONO2 = CL + NO3 # 1.0/; CLONO2 = CLO + NO2 # 4.48e-05^-1.00@12530&3.71e+15^3.50@12530&0.60&1.0; CL + CLONO2 = CL2 + NO3 # 6.20e-12@-145; CLO + HO2 = HOCL # 2.20e-12@-340; HOCL = OH + CL # 1.0/; CLO + CLO = 0.29*CL2 + 1.42*CL # 1.25e-11@1960; OH + HCL = CL # 1.70e-12@230; CL + H2 = HCL + HO2 # 3.90e-11@2310; HCHO + CL = HCL + HO2 + CO # 8.10e-11@30; CCHO + CL = HCL + MECO3 # 8.00e-11; MEOH + CL = HCL + HCHO + HO2 # 5.50e-11; RCHO + CL = HCL + 0.9*RCO3 + 0.1*RO2C + 0.1*xCCHO + 0.1*xCO + 0.1*xHO2 + 0.1*yROOH # 1.23e-10; ACETONE + CL = HCL + RO2C + xHCHO + xMECO3 + yROOH # 7.70e-11@1000; MEK + CL = HCL + 0.975*RO2C + 0.039*RO2XC + 0.039*zRNO3 + 0.84*xHO2 + 0.085*xMECO3 + 0.036*xRCO3 + 0.065*xHCHO + 0.07*xCCHO + 0.84*xRCHO + yROOH + 0.763*XC # 3.60e-11; RNO3 + CL = HCL + 0.038*NO2 + 0.055*HO2 + 1.282*RO2C + 0.202*RO2XC + 0.202*zRNO3 + 0.009*RCHO + 0.018*MEK + 0.012*PRD2 + 0.055*RNO3 + 0.159*xNO2 + 0.547*xHO2 + 0.045*xHCHO + 0.3*xCCHO + 0.02*xRCHO + 0.003*xACETONE + 0.041*xMEK + 0.046*xPROD2 + 0.547*xRNO3 + 0.908*yR6OOH + 0.201*XN - 0.149*XC # 1.92e-10; PRD2 + CL = HCL + 0.314*HO2 + 0.68*RO2C + 0.116*RO2XC + 0.116*zRNO3 + 0.198*RCHO + 0.116*PRD2 + 0.541*xHO2 + 0.007*xMECO3 + 0.022*xRCO3 + 0.237*xHCHO + 0.109*xCCHO + 0.591*xRCHO + 0.051*xMEK + 0.04*xPROD2 + 0.686*yR6OOH + 1.262*XC # 2.00e-10; GLY + CL = HCL + 0.63*HO2 + 1.26*CO + 0.37*RCO3 - 0.37*XC # 8.10e-11@30; MGLY + CL = HCL + CO + MECO3 # 8.00e-11; CRES + CL = HCL + xHO2 + xBALD + yR6OOH # 6.20e-11; BALD + CL = HCL + BZCO3 # 8.00e-11; ROOH + CL = HCL + 0.414*OH + 0.588*RO2C + 0.414*RCHO + 0.104*xOH + 0.482*xHO2 + 0.106*xHCHO + 0.104*xCCHO + 0.197*xRCHO + 0.285*xMEK + 0.586*yROOH - 0.287*XC # 1.66e-10; R6OOH + CL = HCL + 0.145*OH + 1.078*RO2C + 0.117*RO2XC + 0.117*zRNO3 + 0.145*PRD2 + 0.502*xOH + 0.237*xHO2 + 0.186*xCCHO + 0.676*xRCHO + 0.28*xPROD2 + 0.855*yR6OOH + 0.348*XC # 3.00e-10; RAOOH + CL = 0.404*HCL + 0.139*OH + 0.148*HO2 + 0.589*RO2C + 0.124*RO2XC + 0.124*zRNO3 + 0.074*PRD2 + 0.147*MGLY + 0.139*IPRD + 0.565*xHO2 + 0.024*xOH + 0.448*xRCHO + 0.026*xGLY + 0.03*xMEK + 0.252*xMGLY + 0.073*xAFG1 + 0.073*xAFG2 + 0.713*yR6OOH + 2.674*XC # 4.29e-10; ACROLEIN + CL = 0.484*xHO2 + 0.274*xCL + 0.216*MACO3 + 1.032*RO2C + 0.026*RO2XC + 0.026*zRNO3 + 0.216*HCL + 0.484*xCO + 0.274*xHCHO + 0.274*xGLY + 0.484*xCLCCHO + 0.784*yROOH - 0.294*XC # 2.94e-10; MVK + CL = 1.283*RO2C + 0.053*RO2XC + 0.053*zRNO3 + 0.322*xHO2 + 0.625*xMECO3 + 0.947*xCLCCHO + yROOH + 0.538*XC # 2.32e-10; IPRD + CL = 0.401*HCL + 0.084*HO2 + 0.154*MACO3 + 0.73*RO2C + 0.051*RO2XC + 0.051*zRNO3 + 0.042*AFG1 + 0.042*AFG2 + 0.712*xHO2 + 0.498*xCO + 0.195*xHCHO + 0.017*xMGLY + 0.009*xAFG1 + 0.009*xAFG2 + 0.115*xIPRD + 0.14*xCLCCHO + 0.42*xCLACET + 0.762*yR6OOH + 0.709*XC # 4.12e-10; CLCCHO = HO2 + CO + RO2C + xCL + xHCHO + yROOH # 1.0/; CLCCHO + OH = RCO3 - 1*XC # 3.10e-12; CLCCHO + CL = HCL + RCO3 - 1*XC # 1.29e-11; CLACET = MECO3 + RO2C + xCL + xHCHO + yROOH # 5.00e-1/; xCL + NO = NO + CL # 1.0*K; xCL + HO2 = HO2 # 1.0*K; xCL + NO3 = NO3 + CL # 1.0*K; xCL + MEO2 = MEO2 + 0.5*CL # 1.0*K; xCL + RO2C = RO2C + 0.5*CL # 1.0*K; xCL + RO2XC = RO2XC + 0.5*CL # 1.0*K; xCL + MECO3 = MECO3 + CL # 1.0*K; xCL + RCO3 = RCO3 + CL # 1.0*K; xCL + BZCO3 = BZCO3 + CL # 1.0*K; xCL + MACO3 = MACO3 + CL # 1.0*K; xCLCCHO + NO = NO + CLCCHO # 1.0*K; xCLCCHO + HO2 = HO2 + 2*XC # 1.0*K; xCLCCHO + NO3 = NO3 + CLCCHO # 1.0*K; xCLCCHO + MEO2 = MEO2 + 0.5*CLCCHO + XC # 1.0*K; xCLCCHO + RO2C = RO2C + 0.5*CLCCHO + XC # 1.0*K; xCLCCHO + RO2XC = RO2XC + 0.5*CLCCHO + XC # 1.0*K; xCLCCHO + MECO3 = MECO3 + CLCCHO # 1.0*K; xCLCCHO + RCO3 = RCO3 + CLCCHO # 1.0*K; xCLCCHO + BZCO3 = BZCO3 + CLCCHO # 1.0*K; xCLCCHO + MACO3 = MACO3 + CLCCHO # 1.0*K; xCLACET + NO = NO + CLACET # 1.0*K; xCLACET + HO2 = HO2 + 3*XC # 1.0*K; xCLACET + NO3 = NO3 + CLACET # 1.0*K; xCLACET + MEO2 = MEO2 + 0.5*CLACET + 1.5*XC # 1.0*K; xCLACET + RO2C = RO2C + 0.5*CLACET + 1.5*XC # 1.0*K; xCLACET + RO2XC = RO2XC + 0.5*CLACET + 1.5*XC # 1.0*K; xCLACET + MECO3 = MECO3 + CLACET # 1.0*K; xCLACET + RCO3 = RCO3 + CLACET # 1.0*K; xCLACET + BZCO3 = BZCO3 + CLACET # 1.0*K; xCLACET + MACO3 = MACO3 + CLACET # 1.0*K; CH4 + CL = HCL + MEO2 # 7.30e-12@1280; ETHENE + CL = xHO2 + 2*RO2C + xHCHO + CLCHO # 1.60e-29^-3.30&3.10e-10^-1.00&0.60&1.0; PROPENE + CL = 0.124*HCL + 0.971*xHO2 + 0.971*RO2C + 0.029*RO2XC + 0.029*zRNO3 + 0.124*xACROLEIN + 0.306*xCLCCHO + 0.54*xCLACET + yROOH + 0.222*XC # 2.67e-10; BUTADIENE13 + CL = 0.39*xHO2 + 0.541*xCL + 1.884*RO2C + 0.069*RO2XC + 0.069*zRNO3 + 0.863*xHCHO + 0.457*xACROLEIN + 0.473*xIPRD + yROOH - 1.013*XC # 4.90e-10; ISOPRENE + CL = 0.15*HCL + 0.738*xHO2 + 0.177*xCL + 1.168*RO2C + 0.085*RO2XC + 0.085*zRNO3 + 0.275*xHCHO + 0.177*xMVK + 0.671*xIPRD + 0.067*xCLCCHO + yR6OOH + 0.018*XC # 4.80e-10; APIN + CL = 0.548*HCL + 0.252*xHO2 + 0.068*xCL + 0.034*xMECO3 + 0.05*xRCO3 + 0.016*xMACO3 + 2.258*RO2C + 0.582*RO2XC + 0.582*zRNO3 + 0.035*xCO + 0.158*xHCHO + 0.185*xRCHO + 0.274*xACETONE + 0.007*xGLY + 0.003*xBACL + 0.003*xMVK + 0.158*xIPRD + 0.006*xAFG1 + 0.006*xAFG2 + 0.001*xAFG3 + 0.109*xCLCCHO + yR6OOH + 3.543*XC # 5.46e-10; ACETYLENE + CL = HO2 + CO + XC # 5.20e-30^-2.40&2.20e-10&0.60&1.0; TOLUENE + CL = 0.894*xHO2 + 0.894*RO2C + 0.106*RO2XC + 0.106*zRNO3 + 0.894*xBALD + 0.106*XC # 6.20e-11; MXYL + CL = 0.864*xHO2 + 0.864*RO2C + 0.136*RO2XC + 0.136*zRNO3 + 0.864*xBALD + 1.136*XC # 1.35e-10; OXYL + CL = 0.864*xHO2 + 0.864*RO2C + 0.136*RO2XC + 0.136*zRNO3 + 0.864*xBALD + 1.136*XC # 1.40e-10; PXYL + CL = 0.864*xHO2 + 0.864*RO2C + 0.136*RO2XC + 0.136*zRNO3 + 0.864*xBALD + 1.136*XC # 1.44e-10; TRIMETH_BENZ124 + CL = 0.838*xHO2 + 0.838*RO2C + 0.162*RO2XC + 0.162*zRNO3 + 0.838*xBALD + 2.162*XC # 2.42e-10; ETOH + CL = HCL + 0.688*HO2 + 0.312*xHO2 + 0.312*RO2C + 0.503*xHCHO + 0.688*CCHO + 0.061*xHOCCHO + 0.312*yROOH - 0.001*XC # 8.60e-11@-45; ALK1 + CL = HCL + xHO2 + RO2C + xCCHO + yROOH # 8.30e-11@100; ALK2 + CL = HCL + 0.97*xHO2 + 0.97*RO2C + 0.03*RO2XC + 0.03*zRNO3 + 0.482*xRCHO + 0.488*xACETONE + yROOH - 0.09*XC # 1.20e-10@-40; ALK3 + CL = HCL + 0.835*xHO2 + 0.094*xTBUO + 1.361*RO2C + 0.07*RO2XC + 0.07*zRNO3 + 0.078*xHCHO + 0.34*xCCHO + 0.343*xRCHO + 0.075*xACETONE + 0.253*xMEK + 0.983*yROOH + 0.017*yR6OOH + 0.18*XC # 1.86e-10; ALK4 + CL = HCL + 0.827*xHO2 + 0.003*xMEO2 + 0.004*xMECO3 + 1.737*RO2C + 0.165*RO2XC + 0.165*zRNO3 + 0.003*xCO + 0.034*xHCHO + 0.287*xCCHO + 0.412*xRCHO + 0.247*xACETONE + 0.076*xMEK + 0.13*xPROD2 + yR6OOH + 0.327*XC # 2.63e-10; ALK5 + CL = HCL + 0.647*xHO2 + 1.541*RO2C + 0.352*RO2XC + 0.352*zRNO3 + 0.022*xHCHO + 0.08*xCCHO + 0.258*xRCHO + 0.044*xACETONE + 0.041*xMEK + 0.378*xPROD2 + yR6OOH + 2.368*XC # 4.21e-10; OLE1 + CL = 0.384*HCL + 0.873*xHO2 + 1.608*RO2C + 0.127*RO2XC + 0.127*zRNO3 + 0.036*xHCHO + 0.206*xCCHO + 0.072*xRCHO + 0.215*xACROLEIN + 0.019*xMVK + 0.038*xIPRD + 0.192*xCLCCHO + 0.337*xCLACET + 0.169*yROOH + 0.831*yR6OOH + 1.268*XC # 3.92e-10; OLE2 + CL = 0.279*HCL + 0.45*xHO2 + 0.442*xCL + 0.001*xMEO2 + 1.492*RO2C + 0.106*RO2XC + 0.106*zRNO3 + 0.19*xHCHO + 0.383*xCCHO + 0.317*xRCHO + 0.086*xACETONE + 0.042*xMEK + 0.025*xMACR + 0.058*xMVK + 0.161*xIPRD + 0.013*xCLCCHO + 0.191*xCLACET + 0.319*yROOH + 0.681*yR6OOH + 0.294*XC # 3.77e-10; ARO1 + CL = 0.84*xHO2 + 0.84*RO2C + 0.16*RO2XC + 0.16*zRNO3 + 0.84*xPROD2 + XC # 2.16e-10; ARO2MN + CL = 0.828*xHO2 + 0.828*RO2C + 0.172*RO2XC + 0.172*zRNO3 + 0.469*xBALD + 0.359*xPROD2 + 2.531*XC # 2.66e-10; NAPHTHAL + CL = 0.828*xHO2 + 0.828*RO2C + 0.172*RO2XC + 0.172*zRNO3 + 0.469*xBALD + 0.359*xPROD2 + 2.531*XC # 2.66e-10; TERP + CL = 0.548*HCL + 0.252*xHO2 + 0.068*xCL + 0.034*xMECO3 + 0.05*xRCO3 + 0.016*xMACO3 + 2.258*RO2C + 0.582*RO2XC + 0.582*zRNO3 + 0.035*xCO + 0.158*xHCHO + 0.185*xRCHO + 0.274*xACETONE + 0.007*xGLY + 0.003*xBACL + 0.003*xMVK + 0.158*xIPRD + 0.006*xAFG1 + 0.006*xAFG2 + 0.001*xAFG3 + 0.109*xCLCCHO + yR6OOH + 3.543*XC # 5.46e-10; SESQ + CL = 0.252*xHO2 + 0.068*xCL + 0.034*xMECO3 + 0.05*xRCO3 + 0.016*xMACO3 + 2.258*RO2C + 0.582*RO2XC + 0.582*zRNO3 + 0.548*HCL + 0.035*xCO + 0.158*xHCHO + 0.185*xRCHO + 0.274*xACETONE + 0.007*xGLY + 0.003*xBACL + 0.003*xMVK + 0.158*xIPRD + 0.006*xAFG1 + 0.006*xAFG2 + 0.001*xAFG3 + 0.109*xCLCCHO + yR6OOH + 8.543*XC # 1.0*K; ! Reactions for aerosol precursors from benzene, xylenes, and toluene BENZRO2 + NO = NO +BNZNRXN # 1.0*K; BENZRO2 + HO2 = HO2 + BNZHRXN # 1.0*K; XYLRO2 + NO = NO +XYLNRXN # 1.0*K; XYLRO2 + HO2 = HO2 + XYLHRXN # 1.0*K; TOLRO2 + NO = NO +TOLNRXN # 1.0*K; TOLRO2 + HO2 = HO2 + TOLHRXN # 1.0*K; PAHRO2 + NO = NO +PAHNRXN # 1.0*K; PAHRO2 + HO2 = HO2 + PAHHRXN # 1.0*K; ! Reactive Tracers for formaldehyde, acetaldehyde and acrolein HCHO_PRIMARY = # 1.0/; HCHO_PRIMARY = # 1.0/; HCHO_PRIMARY + OH = OH # 5.40e-12@-135; ! Removed based on comment from peer reviews ! HCHO_PRIMARY + HO2 = HO2 # 9.70e-15@-625; ! HCHO_PRIMARY + NO3 = NO3 # 2.00e-12@2431; HCHO_PRIMARY + CL = CL # 8.10e-11@30; CCHO_PRIMARY + OH = OH # 4.40e-12@-365; CCHO_PRIMARY = # 1.0/; CCHO_PRIMARY + NO3 = NO3 # 1.40e-12@1860; CCHO_PRIMARY + CL = CL # 8.00e-11; ACROLEIN_PRIMARY + OH = OH # 1.99e-11; ACROLEIN_PRIMARY + O3 = O3 # 1.40e-15@2528; ACROLEIN_PRIMARY + NO3 = NO3 # 1.18e-15; ACROLEIN_PRIMARY + O3P = O3P # 2.37e-12; ACROLEIN_PRIMARY = # 1.0/; ACROLEIN_PRIMARY + CL = CL # 2.94e-10; !******* starting of new isoprene mechanism****** ! ISOPRENE + OH reactions ISOPRENE + OH = ISOPO2 + ISOPRXN # 2.54e-11@-410; ISOPO2 + NO = 0.40*MVK + 0.26*MACR + 0.883*NO2 + 0.07*ISOPND + 0.047*ISOPNB + 0.66*HCHO + 0.10*HC5 + 0.043*ARO2MN + 0.08*DIBOO + 0.803*HO2 # 2.60e-12@-380; ISOPO2 + HO2 = 0.880*ISOPOOH + 0.120*OH + 0.047*MACR + 0.073*MVK + 0.120*HO2 + 0.120*HCHO # 2.06e-13@-1300; ISOPO2 + MEO2 = 0.45*HO2 + 0.37*HCHO + 0.23*MVK + 0.15*MACR + 0.05*DIBOO + 0.06*HC5 + 0.02*ARO2MN + 0.5*PRD2 + 0.5*HCHO + 0.5*HO2 + 0.25*HCHO + 0.25*MEOH - 0.62*XC # 1.80e-12; ISOPO2 + RO2C = 0.45*HO2 + 0.37*HCHO + 0.23*MVK + 0.15*MACR + 0.05*DIBOO + 0.06*HC5 + 0.02*ARO2MN + 0.5*PRD2 - 0.62*XC # 6.80e-13; ISOPO2 + ISOPO2 = 0.91*HO2 + 0.75*HCHO + 0.45*MVK + 0.29*MACR + 0.09*DIBOO + 0.11*HC5 + 0.05*ARO2MN + PRD2 - 1.24*XC # 2.30e-12; ISOPO2 + MECO3 = MEO2 + CO2 + 0.91*HO2 + 0.75*HCHO + 0.45*MVK + 0.29*MACR + 0.09*DIBOO + 0.11*HC5 + 0.05*ARO2MN - 0.16*XC # 4.40e-13@-1070; ISOPO2 = HO2 + HPALD # 4.07e8@7694; HPALD = OH + HO2 + 0.5*HACET + 0.5*MGLY + 0.25*HOCCHO + 0.25*GLY + HCHO # 1.0/; HPALD + OH = OH + PRD2 - XC # 4.60e-11; ! ISOPRENE + NO3 reactions ISOPRENE + NO3 = NISOPO2 # 3.03e-12@448; NISOPO2 + NO3 = 0.70*NIT1 + 0.035*MVK + 0.035*MACR + 1.3*NO2 + 0.80*HO2 + 0.070*HCHO + 0.23*HC5 # 2.30e-12; NISOPO2 + NO = 0.70*NIT1 + 0.035*MVK + 0.035*MACR + 1.3*NO2 + 0.80*HO2 + 0.070*HCHO + 0.23*HC5 # 2.60e-12@-380; NISOPO2 + HO2 = NISOPOOH # 2.06e-13@-1300; NISOPO2 + MEO2 = 0.35*NIT1 + 0.0175*MVK + 0.0175*MACR + 0.15*NO2 + 0.40*HO2 + 0.035*HCHO + 0.115*HC5 + 0.25*NIT1 + 0.25*ISOPND + 0.5*HCHO + 0.5*HO2 + 0.25*HCHO + 0.25*MEOH # 1.30e-12; NISOPO2 + RO2C = 0.35*NIT1 + 0.0175*MVK + 0.0175*MACR + 0.15*NO2 + 0.40*HO2 + 0.035*HCHO + 0.115*HC5 + 0.25*NIT1 + 0.25*ISOPND # 6.04e-13; NISOPO2 + NISOPO2 = 0.70*NIT1 + 0.035*MVK + 0.035*MACR + 0.3*NO2 + 0.80*HO2 + 0.070*HCHO + 0.23*HC5 + 0.5*NIT1 + 0.5*ISOPND # 1.20e-12; NISOPO2 + MECO3 = MEO2 + CO2 + 0.70*NIT1 + 0.035*MVK + 0.035*MACR + 0.3*NO2 + 0.80*HO2 + 0.070*HCHO + 0.23*HC5 # 4.40e-13@-1070; ! HC5 HC5 + OH = HC5OO # 1.42e-11@-610; HC5OO + NO = NO2 + 0.234*HOCCHO + 0.234*MGLY + 0.216*GLY + 0.216*HACET + 0.29*DHMOB + 0.17*RCOOH + 0.09*PRD2 + 0.09*CO + HO2 + 0.16*XC # 2.60e-12@-380; HC5OO + HO2 = R6OOH - XC # 2.06e-13@-1300; HC5OO + MEO2 = 0.117*HOCCHO + 0.117*MGLY + 0.108*GLY + 0.108*HACET + 0.145*DHMOB + 0.085*RCOOH + 0.045*PRD2 + 0.045*CO + 0.5*HO2 + 0.5*PRD2 + 0.25*HCHO + 0.25*MEOH + 0.5*HO2 + 0.5*HCHO - 0.42*XC # 2.00e-13; HC5OO + RO2C = 0.117*HOCCHO + 0.117*MGLY + 0.108*GLY + 0.108*HACET + 0.145*DHMOB + 0.085*RCOOH + 0.045*PRD2 + 0.045*CO + 0.5*HO2 + 0.5*PRD2 - 0.42*XC # 3.50e-14; HC5OO + MECO3 = MEO2 + CO2 + 0.234*HOCCHO + 0.234*MGLY + 0.216*GLY + 0.216*HACET + 0.29*DHMOB + 0.17*RCOOH + 0.09*PRD2 + 0.09*CO + HO2 + 0.16*XC # 4.40e-13@-1070; HC5 + O3 = 0.50*MGLY + 0.35*GLY + 0.79*OH + 0.02*HCHO + 0.35*HOCCHO + 0.59*CO + 0.15*HACET + 0.13*RCOOH + 0.08*CO2 + 0.6*HO2 + 0.35*MECO3 - 0.13*XC # 3.94-15@1520; !ISOPN formed from OH oxidation ISOPND + OH = ISOPNOOD # 1.20e-11@-652; ISOPNOOD + NO = 0.34*PRD2 + 0.15*PROPNN + 0.44*HACET + 0.07*MVKN + 0.13*ETHLN + 0.31*HCOOH + 0.31*NO3 + 0.72*HCHO + 0.15*HOCCHO + 1.34*NO2 + 0.35*HO2 - 0.68*XC # 2.40e-12@-360; ISOPNOOD + HO2 = RNO3I - XC # 2.06e-13@-1300; ISOPNOOD + MEO2 = 0.17*PRD2 + 0.075*PROPNN + 0.22*HACET + 0.035*MVKN + 0.065*ETHLN + 0.155*HCOOH + 0.155*NO3 + 0.36*HCHO + 0.075*HOCCHO + 0.17*NO2 + 0.175*HO2 + 0.5*RNO3I + 0.25*HCHO + 0.25*MEOH + 0.5*HO2 + 0.5*HCHO - 0.84*XC # 2.00e-13; ISOPNOOD + RO2C = 0.17*PRD2 + 0.075*PROPNN + 0.22*HACET + 0.035*MVKN + 0.065*ETHLN + 0.155*HCOOH + 0.155*NO3 + 0.36*HCHO + 0.075*HOCCHO + 0.17*NO2 + 0.175*HO2 + 0.5*RNO3I - 0.84*XC # 3.50e-14; ISOPNOOD + MECO3 = MEO2 + CO2 + 0.34*PRD2 + 0.15*PROPNN + 0.44*HACET + 0.07*MVKN + 0.13*ETHLN + 0.31*HCOOH + 0.31*NO3 + 0.72*HCHO + 0.15*HOCCHO + 0.34*NO2 + 0.35*HO2 - 0.68*XC # 4.40e-13@-1070; ISOPND + O3 = 0.36*ETHLN + 0.29*PROPNN + 0.70*MGLY + 0.12*RCOOH + 0.39*HO2 + 0.038*HCHO + 0.029*CO + 0.73*OH + 0.017*CO2 + 0.36*NO2 + 0.16*HACET + 0.34*HOCCHO - 0.26*XC # 2.90e-17; ISOPNB + OH = ISOPNOOB # 2.4e-12@-745; ISOPNOOB + NO = 0.6*HOCCHO + 0.6*HACET + 0.4*HCHO + 0.4*HO2 + 0.26*MACRN + 0.14*MVKN + 1.6*NO2 # 2.40e-12@-360; ISOPNOOB + HO2 = RNO3I - XC # 2.06e-13@-1300; ISOPNOOB + MEO2 = 0.3*HOCCHO + 0.3*HACET + 0.2*HCHO + 0.2*HO2 + 0.13*MACRN + 0.07*MVKN + 0.3*NO2 + 0.5*RNO3I + 0.25*HCHO + 0.25*MEOH + 0.5*HO2 + 0.5*HCHO - 0.5*XC # 2.00e-13; ISOPNOOB + RO2C = 0.3*HOCCHO + 0.3*HACET + 0.2*HCHO + 0.2*HO2 + 0.13*MACRN + 0.07*MVKN + 0.3*NO2 + 0.5*RNO3I - 0.5*XC # 3.50e-14; ISOPNOOB + MECO3 = MEO2 + CO2 + 0.6*HOCCHO + 0.6*HACET + 0.4*HCHO + 0.4*HO2 + 0.26*MACRN + 0.14*MVKN + 0.6*NO2 # 4.40e-13@-1070; ISOPNB + O3 = 0.12*MVKN + 0.32*MACRN + 0.34*OH + 0.08*HO2 + 0.26*CO + 0.07*CO2 + 0.16*HCOOH + 0.56*HCHO + 0.28*RNO3I + 0.04*HACET + 0.28*NO2 + 0.24*BACL - 0.57*XC # 3.7e-19; !ISOPN formed from NO3 oxidation NIT1 + NO3 = 0.6*NIT1NO3OOA + 0.6*HNO3 + 0.4*NIT1NO3OOB # 3.15e-13@448; NIT1NO3OOA + NO3 = NO2 + PROPNN + CO + CO2 + HO2 # 4.00e-12; NIT1NO3OOA + NO = NO2 + PROPNN + CO + CO2 + HO2 # 1.0*K; NIT1NO3OOA + NO2 = MAPAN + XN + XC # 1.0*K; NIT1NO3OOA + HO2 = 0.75*RCOOOH + 0.25*RCOOH + 0.25*O3 + XN + 2*XC # 1.0*K; NIT1NO3OOA + RO2C = PROPNN + CO + CO2 + HO2 # 1.0*K; NIT1NO3OOA + MEO2 = PROPNN + CO + CO2 + HO2 + HCHO + HO2 # 1.0*K; NIT1NO3OOA + MECO3 = MEO2 + CO2 + PROPNN + CO + CO2 + HO2 # 1.0*K; NIT1NO3OOB + NO3 = ISOPNN + GLY + NO2 # 2.30e-12; NIT1NO3OOB + NO = 0.94*ISOPNN + 0.94*GLY + 0.94*NO2 + 0.06*RNO3I - 0.06*XC + 0.13*XN # 2.60e-12@-380; NIT1NO3OOB + HO2 = RNO3I - XC + XN # 2.06e-13@-1300; NIT1NO3OOB + RO2C = 0.7*ISOPNN + 0.7*GLY + 0.3*RNO3I - 0.3*XC + 0.3*XN # 3.50e-14; NIT1NO3OOB + MEO2 = 0.7*ISOPNN + 0.7*GLY + 0.3*RNO3I + 0.25*HCHO + 0.25*MEOH + 0.5*HO2 + 0.5*HCHO - 0.3*XC + 0.3*XN # 2.00e-13; NIT1NO3OOB + MECO3 = MEO2 + CO2 + ISOPNN + GLY # 4.40e-13@-1070; NIT1 + O3 = 0.3*PROPNN + 0.45*CO + 0.15*OH + 0.45*HO2 + 0.15*CO2 + 0.7*GLY + 0.7*OH + 0.7*NO2 + 0.7*MGLY # 4.15e-15@1520; NIT1 + OH = 0.345*NIT1NO3OOA + 0.655*NIT1OHOO # 7.48e-12@-410; NIT1OHOO + NO = 0.919*PROPNN + 0.919*GLY + 0.015*CO + 0.015*RNO3I + 0.934*NO2 + 0.934*HO2 + 0.066*RNO3I - 0.096*XC + 0.066*XN # 2.60e-12@-380; NIT1OHOO + HO2 = R6OOH + XN - XC # 2.06e-13@-1300; NIT1OHOO + RO2C = 0.689*PROPNN + 0.689*GLY + 0.011*CO + 0.011*RNO3I + 0.7*HO2 + 0.3*RNO3I - 0.323*XC # 3.50e-14; NIT1OHOO + MEO2 = 0.689*PROPNN + 0.689*GLY + 0.011*CO + 0.011*RNO3I + 0.7*HO2 + 0.3*RNO3I + 0.25*HCHO + 0.25*MEOH + 0.50*HCHO + 0.50*HO2 - 0.323*XC # 2.00e-13; NIT1OHOO + MECO3 = MEO2 + CO2 + 0.984*PROPNN + 0.984*GLY + 0.016*CO + 0.016*RNO3I + HO2 - 0.033*XC # 4.40e-13@-1070; !DIBOO DIBOO + NO = NO2 + HO2 + 0.52*HOCCHO + 0.52*MGLY + 0.48*GLY + 0.48*HACET # 2.60e-12@-380; DIBOO + HO2 = R6OOH - XC # 2.06e-13@-1300; DIBOO + MEO2 = 0.5*HO2 + 0.26*HOCCHO + 0.26*MGLY + 0.24*GLY + 0.24*HACET + 0.5*PRD2 + 0.25*HCHO + 0.25*MEOH + 0.5*HCHO + 0.50*HO2 - 0.5*XC # 2.00e-13; DIBOO + RO2C = 0.5*HO2 + 0.26*HOCCHO + 0.26*MGLY + 0.24*GLY + 0.24*HACET + 0.5*PRD2 - 0.5*XC # 3.50e-14; DIBOO + MECO3 = HO2 + 0.52*HOCCHO + 0.52*MGLY + 0.48*GLY + 0.48*HACET + MEO2 + CO2 # 4.40e-13@-1070; !MVK MVK + OH = MVKOO # 2.60e-12@-610; MVKOO + NO = 0.625*HOCCHO + 0.625*MECO3 + 0.265*MGLY + 0.265*HCHO + 0.265*HO2 + 0.11*MVKN + 0.89*NO2 # 2.60e-12@-380; MVKOO + HO2 = ROOH + XC # 1.82e-13@-1300; MVKOO + MEO2 = 0.35*HOCCHO + 0.35*MECO3 + 0.15*MGLY + 0.15*HCHO + 0.15*HO2 + 0.5*MEK + 0.25*HCHO + 0.25*MEOH + 0.5*HCHO + 0.50*HO2 # 2.00e-13; MVKOO + RO2C = 0.35*HOCCHO + 0.35*MECO3 + 0.15*MGLY + 0.15*HCHO + 0.15*HO2 + 0.5*MEK # 3.50e-14; MVKOO + MECO3 = MEO2 + CO2 + 0.7*HOCCHO + 0.7*MECO3 + 0.3*MGLY + 0.3*HCHO + 0.3*HO2 # 4.40e-13@-1070; !MACR MACROO + NO = 0.85*NO2 + 0.85*HO2 + 0.72*HACET + 0.72*CO + 0.13*HCHO + 0.13*MGLY + 0.15*MACRN # 2.60e-12@-380; MACROO + HO2 = ROOH + XC # 1.82e-13@-1300; MACROO + MEO2 = 0.50*HO2 + 0.424*HACET + 0.424*CO + 0.076*HCHO + 0.076*MGLY + 0.5*PRD2 + 0.25*HCHO + 0.25*MEOH + 0.5*HCHO + 0.5*HO2 - XC # 2.00e-13; MACROO + RO2C = 0.50*HO2 + 0.424*HACET + 0.424*CO + 0.076*HCHO + 0.076*MGLY + 0.5*PRD2 - XC # 3.50e-14; MACROO + MECO3 = MEO2 + CO2 + HO2 + 0.15*MGLY + 0.85*HACET + 0.85*CO + 0.15*HCHO # 4.40e-13@-1070; !MACO3 MACO3 + NO = NO2 + CO + CO2 + HCHO + MEO2 # 6.70e-12@-340; !revised acyl peroxy reaction with HO2 but splitting organic acid into two parts MACO3 + HO2 = 0.3075*RCOOOH + 0.1025*RCOOH + 0.15*O3 + 0.44*OH + 0.44*HCHO + 0.44*MECO3 + 0.44*CO2 # 1.0*K; MACO3 + NO3 = NO2 + CO + CO2 + HCHO + MEO2 # 4.00e-12; MACO3 + MEO2 = HCHO + HO2 + CO + CO2 + HCHO + MEO2 # 1.0*K; MACO3 + RO2C = CO + CO2 + HCHO + MEO2 # 1.0*K; MACO3 + RO2XC = CO + CO2 + HCHO + MEO2 # 1.0*K; MACO3 + MECO3 = CO2 + MEO2 + CO + CO2 + HCHO + MEO2 # 1.0*K; MACO3 + RCO3 = CO + CO2 + HCHO + MEO2 + RO2C + xHO2 + yROOH + xCCHO + CO2 # 1.0*K; MACO3 + BZCO3 = CO + CO2 + HCHO + MEO2 + BZO + RO2C + CO2 # 1.0*K; MACO3 + MACO3 = 2*CO + 2*CO2 + 2*HCHO + 2*MEO2 # 1.0*K; MAPAN + OH = HACET + CO + NO2 # 2.90e-11; !HOCCHO HOCCHO + OH = 0.75*HO2 + 0.25*OH + 0.13*GLY + 0.52*CO + 0.35*CO2 + 0.16*HCOOH + 0.71*HCHO # 0.8e-11; !HACET HACET + OH = 0.75*MGLY + 0.825*HO2 + 0.125*HCOOH + 0.1*OH + 0.125*MEO2 + 0.20*CO2 + 0.05*CO + 0.125*CCOOH # 2.15e-12@-305; HACET = HO2 + MECO3 + HCHO # 1.75e-1/; !ETHLN ETHLN + OH = HCHO + CO2 + NO2 # 2.94e-12@-365; ETHLN = NO2 + HCHO + HO2 + CO # 1.0/; !PROPNN PROPNN + OH = MGLY + NO2 # 4.0e-13; ISOPNN + OH = PROPNN + NO2 # 4.0e-13; PROPNN = MECO3 + HCHO + NO2 # 1.0/; ISOPNN = MECO3 + HCHO + 2*NO2 # 1.0/; !MVKN MVKN + OH = 0.65*HCOOH + 0.65*MGLY + 0.35*HCHO + 0.35*PYRUACD + NO3 # 3.50e-12@-140; MVKN = MECO3 + NO2 + HOCCHO # 1.0/; !MACRN MACRN + OH = 0.08*CCOOH + 0.08*HCHO + 0.08*NO3 + 0.07*HCOOH + 0.07*NO3 + 0.07*MGLY + 0.85*HACET + 0.85*NO2 + 0.93*CO2 # 1.28e-11@-405; MACRN = HACET + NO2 + CO + HO2 # 1.0/; !DHMOB DHMOB + OH = 1.5*CO + 0.5*HO2 + 0.5*HACET + 0.5*PRD2 - XC # 1.00e-11; !CH3C(O)C(O)OH PYRUACD = CCHO + CO2 # 1.0/; !Peroxides from reactions with OH ISOPOOH + OH = IEPOX + OH # 1.9e-11@-390; ISOPOOH + OH = 0.387*ISOPO2 + 0.613*HC5 + 0.613*OH # 4.75e-12@-200; IEPOX + OH = IEPOXOO # 5.78e-11@400; IEPOXOO + HO2 = 0.725*HACET + 0.275*HOCCHO + 0.275*GLY + 0.275*MGLY + 1.125*OH + 0.825*HO2 + 0.200*CO2 + 0.375*HCHO + 0.074*HCOOH + 0.251*CO # 2.06e-13@-1300; IEPOXOO + NO = 0.725*HACET + 0.275*HOCCHO + 0.275*GLY + 0.275*MGLY + 0.125*OH + 0.825*HO2 + 0.200*CO2 + 0.375*HCHO + 0.074*HCOOH + 0.251*CO + NO2 # 2.60e-12@-380; IEPOXOO + MEO2 = 0.363*HACET + 0.138*HOCCHO + 0.138*GLY + 0.138*MGLY + 0.063*OH + 0.413*HO2 + 0.100*CO2 + 0.188*HCHO + 0.037*HCOOH + 0.126*CO + 0.5*PRD2 + 0.5*HCHO + 0.5*HO2 + 0.25*HCHO + 0.25*MEOH - 0.5*XC # 2.00e-13; IEPOXOO + RO2C = 0.363*HACET + 0.138*HOCCHO + 0.138*GLY + 0.138*MGLY + 0.063*OH + 0.413*HO2 + 0.100*CO2 + 0.188*HCHO + 0.037*HCOOH + 0.126*CO + 0.5*PRD2 - 0.5*XC # 3.50e-14; IEPOXOO + MECO3 = 0.725*HACET + 0.275*HOCCHO + 0.275*GLY + 0.275*MGLY + 0.125*OH + 0.825*HO2 + 0.200*CO2 + 0.375*HCHO + 0.074*HCOOH + 0.251*CO + MEO2 + CO2 # 4.40e-13@-1070; ISOPOOH = OH + 0.91*HO2 + 0.75*HCHO + 0.45*MVK + 0.29*MACR + 0.09*DIBOO + 0.11*HC5 + 0.05*ARO2MN - 0.16*XC # 1.0/; ! RNO3 from isoprene RNO3I + OH = NO2 + HO2 + PRD2 # 8.00e-12; ! Peroxides from reactions with NO3 NISOPOOH + OH = RNO3I + OH # 5.00e-11; NISOPOOH + OH = 0.3*NISOPO2 + 0.7*OH + 0.7*NIT1 # 0.38e-11@-200; !******* end of new isoprene mechanism****** ! make IMACO3 instead of MACO3 MACR + OH = 0.53*MACROO + 0.47*IMACO3 # 8.00e-12@-380; MACR + NO3 = 0.5*IMACO3 + 0.5*RO2C + 0.5*HNO3 + 0.5*xHO2 + 0.5*xCO + 0.5*yROOH + 1.5*XC + 0.5*XN # 1.50e-12@1815; MACR = 0.33*OH + 0.67*HO2 + 0.34*MECO3 + 0.33*IMACO3 + 0.33*RO2C + 0.67*CO + 0.34*HCHO + 0.33*xMECO3 + 0.33*xHCHO + 0.33*yROOH # 1.0/; MACR + CL = 0.25*HCL + 0.165*IMACO3 + 0.802*RO2C + 0.033*RO2XC + 0.033*zRNO3 + 0.802*xHO2 + 0.541*xCO + 0.082*xIPRD + 0.18*xCLCCHO + 0.541*xCLACET + 0.835*yROOH + 0.208*XC # 3.85e-10; IMACO3 + NO = NO2 + CO + CO2 + HCHO + MEO2 # 6.70e-12@-340; ! production of MPAA from MACO3 + HO2 as per Kjaergaard paper IMACO3 + HO2 = 0.75*IMPAA + 0.25*RCOOH + 0.25*O3 + XC # 1.0*K; IMACO3 + NO3 = NO2 + CO + CO2 + HCHO + MEO2 # 4.00e-12; IMACO3 + MEO2 = HCHO + HO2 + CO + CO2 + HCHO + MEO2 # 1.0*K; IMACO3 + RO2C = CO + CO2 + HCHO + MEO2 # 1.0*K; IMACO3 + RO2XC = CO + CO2 + HCHO + MEO2 # 1.0*K; IMACO3 + MECO3 = CO2 + MEO2 + CO + CO2 + HCHO + MEO2 # 1.0*K; IMACO3 + RCO3 = CO +CO2 + HCHO + MEO2 + RO2C + xHO2 + yROOH + xCCHO + CO2 # 1.0*K; IMACO3 + BZCO3 = CO + CO2 + HCHO + MEO2 + BZO + RO2C + CO2 # 1.0*K; IMACO3 + MACO3 = 2*CO + 2*CO2 + 2*HCHO + 2*MEO2 # 1.0*K; IMACO3 + IMACO3 = 2*CO + 2*CO2 + 2*HCHO + 2*MEO2 # 1.0*K; ! Add isomerization of MACR+OH-H addition --> MACROO MACROO = HACET + CO + OH #2.9e7@5297; IMACO3 + NO2 = IMAPAN # 1.0*K; IMAPAN = IMACO3 + NO2 # 1.60e+16@13486; IMAPAN = 0.6*IMACO3 + 0.6*NO2 + 0.4*CO2 + 0.4*HCHO + 0.4*MECO3 + 0.4*NO3 # 1.0/; ! new cross reactions xCO + IMACO3 = IMACO3 + CO # 1.0*K; xTBUO + IMACO3 = IMACO3 + TBUO # 1.0*K; xMACO3 + IMACO3 = IMACO3 + MACO3 # 1.0*K; xRCO3 + IMACO3 = IMACO3 + RCO3 # 1.0*K; xMECO3 + IMACO3 = IMACO3 + MECO3 # 1.0*K; xMEO2 + IMACO3 = IMACO3 + MEO2 # 1.0*K; xNO2 + IMACO3 = IMACO3 + NO2 # 1.0*K; xOH + IMACO3 = IMACO3 + OH # 1.0*K; xHO2 + IMACO3 = IMACO3 + HO2 # 1.0*K; xACROLEIN + IMACO3 = IMACO3 + ACROLEIN # 1.0*K; xHOCCHO + IMACO3 = IMACO3 + HOCCHO # 1.0*K; zRNO3 + IMACO3 = IMACO3 + PRD2 + HO2 # 1.0*K; yRAOOH + IMACO3 = IMACO3 # 1.0*K; yR6OOH + IMACO3 = IMACO3 # 1.0*K; yROOH + IMACO3 = IMACO3 # 1.0*K; xRNO3 + IMACO3 = IMACO3 + RNO3 # 1.0*K; xIPRD + IMACO3 = IMACO3 + IPRD # 1.0*K; xMVK + IMACO3 = IMACO3 + MVK # 1.0*K; xMACR + IMACO3 = IMACO3 + MACR # 1.0*K; xAFG3 + IMACO3 = IMACO3 + AFG3 # 1.0*K; xAFG2 + IMACO3 = IMACO3 + AFG2 # 1.0*K; xAFG1 + IMACO3 = IMACO3 + AFG1 # 1.0*K; xBALD + IMACO3 = IMACO3 + BALD # 1.0*K; xBACL + IMACO3 = IMACO3 + BACL # 1.0*K; xMGLY + IMACO3 = IMACO3 + MGLY # 1.0*K; xGLY + IMACO3 = IMACO3 + GLY # 1.0*K; xPROD2 + IMACO3 = IMACO3 + PRD2 # 1.0*K; xMEK + IMACO3 = IMACO3 + MEK # 1.0*K; xACETONE + IMACO3 = IMACO3 + ACETONE # 1.0*K; xRCHO + IMACO3 = IMACO3 + RCHO # 1.0*K; xCCHO + IMACO3 = IMACO3 + CCHO # 1.0*K; xHCHO + IMACO3 = IMACO3 + HCHO # 1.0*K; xCL + IMACO3 = IMACO3 + CL # 1.0*K; xCLACET + IMACO3 = IMACO3 + CLACET # 1.0*K; xCLCCHO + IMACO3 = IMACO3 + CLCCHO # 1.0*K; ! get yields from Edney/Bartolotti calculations ! or maybe assume same overall yield of CalTech paper (61%) but split it ! up between MAE and HMML IMAPAN + OH = 0.03*HACET + 0.03*CO + 0.81*NO3 + 0.21*IMAE + 0.57*IHMML + 0.19*PAN + 0.19*HCHO + 0.19*HO2 # 3.00e-11; ! need to decay MAE and HMML - use same rate as IEPOX decay ? Or ! use rate calculated from structure-activity relationships (Kwok, 1995) IMAE + OH = # 1.E-12; IHMML + OH = # 4.4E-12; ! formation of HMML from MPAA - use rate from MCM species MACO3H and ! 17% yield of HMML from from CalTech paper IMPAA + OH = 0.83*IMACO3 + 0.17*IHMML # 1.66E-11; ! MTNO3 reactions MTNO3 + CL = HCL + 0.038*NO2 + 0.055*HO2 + 1.282*RO2C + 0.202*RO2XC + 0.202*zMTNO3 + 0.009*RCHO + 0.018*MEK + 0.012*PRD2 + 0.055*MTNO3 + 0.159*xNO2 + 0.547*xHO2 + 0.045*xHCHO + 0.3*xCCHO + 0.02*xRCHO + 0.003*xACETONE + 0.041*xMEK + 0.046*xPROD2 + 0.547*xMTNO3 + 0.908*yR6OOH + 0.201*XN - 0.149*XC # 1.92e-10; MTNO3 + OH = 0.189*HO2 + 0.305*xHO2 + 0.019*NO2 + 0.313*xNO2 + 0.976*RO2C + 0.175*RO2XC + 0.175*zMTNO3 + 0.011*xHCHO + 0.429*xCCHO + 0.001*RCHO + 0.036*xRCHO + 0.004*xACETONE + 0.01*MEK + 0.17*xMEK + 0.008*PRD2 + 0.031*xPROD2 + 0.189*MTNO3 + 0.305*xMTNO3 + 0.157*yROOH + 0.636*yR6OOH + 0.174*XN + 0.04*XC # 7.20e-12; MTNO3 = 0.344*HO2 + 0.554*xHO2 + NO2 + 0.721*RO2C + 0.102*RO2XC + 0.102*zMTNO3 + 0.074*HCHO + 0.061*xHCHO + 0.214*CCHO + 0.23*xCCHO + 0.074*RCHO + 0.063*xRCHO + 0.008*xACETONE + 0.124*MEK + 0.083*xMEK + 0.19*PRD2 + 0.261*xPROD2 + 0.066*yROOH + 0.591*yR6OOH + 0.396*XC # 1.0/; ! iorganic heteorogeneous reactions from hetchem version 5.0.2 N2O5 = 2.0*HNO3 # 1.0~; NO2 = 0.5*HONO + 0.5*HNO3 # 1.0~; ! version 5.1 heterogenous N2O5 reactions leading to HNO3 and CLNO2 N2O5 = HNO3 + H2NO3PIJ # 1.0~; N2O5 = HNO3 + H2NO3PK # 1.0~; H2NO3PIJ = HNO3 # 1.0~; H2NO3PK = HNO3 # 1.0~; H2NO3PIJ + ACLI = CLNO2 # 1.0~; H2NO3PIJ + ACLJ = CLNO2 # 1.0~; H2NO3PK + ACLK = CLNO2 # 1.0~; ! Simplified ozone loss from oceanic halogens excluding chlorine O3 = %H # 8.33E-47@-93.22 & 1.45E-8@-3.84; ! Isoprene epoxide uptake reactions, uptake followed by speciation IEPOX = IEPOXP # 1.0~; IMAE = IMAEP # 1.0~; IHMML = IHMMLP # 1.0~; IEPOXP = AIETETJ # 1.0~; IEPOXP = AIEOSJ # 1.0~; IEPOXP + AIETETJ = ADIMJ # 1.0~; IEPOXP + AIEOSJ = ADIMJ # 1.0~; IMAEP = AIMGAJ # 1.0~; IMAEP = AIMOSJ # 1.0~; IHMMLP = AIMGAJ # 1.0~; IHMMLP = AIMOSJ # 1.0~; ! Uptake of NO3 (Mao et al. 2013 JGR) NO3 = HNO3 # 1.0~; ! oligomerization reaction for secondary organic aerosols AALK1J = 1.7143*AOLGAJ # 9.48816E-6; AALK2J = 1.7143*AOLGAJ # 9.48816E-6; AXYL1J = 1.1428*AOLGAJ # 9.48816E-6; AXYL2J = 1.1428*AOLGAJ # 9.48816E-6; ATOL1J = 1.0000*AOLGAJ # 9.48816E-6; ATOL2J = 1.0000*AOLGAJ # 9.48816E-6; ABNZ1J = 0.85714*AOLGAJ # 9.48816E-6; ABNZ2J = 0.85714*AOLGAJ # 9.48816E-6; ATRP1J = 1.0000*AOLGBJ # 9.48816E-6; ATRP2J = 1.0000*AOLGBJ # 9.48816E-6; AISO1J = 0.50*AOLGBJ # 9.48816E-6; AISO2J = 0.50*AOLGBJ # 9.48816E-6; ASQTJ = 1.50*AOLGBJ # 9.48816E-6; APAH1J = 1.4286*AOLGAJ # 9.48816E-6; APAH2J = 1.4286*AOLGAJ # 9.48816E-6; !aging reactions for primary organic carbon APOCI + OH = 1.25*APNCOMI + APOCI + OH # 2.5E-12; APNCOMI + OH = OH # 1.0~; APOCJ + OH = 1.25*APNCOMJ + APOCJ + OH # 2.5E-12; APNCOMJ + OH = OH # 1.0~; ! Hydrolysis of particle-phase nitrates AMTNO3J = HNO3 + 1.00*AMTHYDJ #9.259E-5; AISOPNNJ = 2.0*HNO3 + 0.5*AMTHYDJ #9.259E-5; ! GLY and MGLY uptake GLY = AGLYJ # 1.0~; MGLY = AGLYJ # 1.0~; endmech constants < C1> ATM_AIR = 1.0E+06 < C2> ATM_H2 = 0.56 < C3> ATM_N2 = 0.7808E+06 < C4> ATM_O2 = 0.2095E+06 < C5> ATM_CH4 = 1.85 end constants