!! CRACMM version 1.0 mechanism developed 2021 by USEPA !! CRACMM builds upon RACM2 and RACM !! ********************************************************************** !! FILE: RACM2.5M4.mch - update MACR scheme with geos-chem !! DATE: Sept 4, 2012 - update MVK + O3 rxn !! VERSION: Final Frozen Version - all updates from reviewers !! ID: RACM Version 2.5M1 - updates from IUPAC JAN 2008 !! LAST UPDATE: Sept 4, 2012 !! -------------------------------------------------------------------- !! Based on REGIONAL ATMOSPHERIC CHEMISTRY MECHANISM (RACM) Version 1.3 !! Reference: W.R. Stockwell, F. Kirchner, M. Kuhn, and S. Seefeld, "A !! New Mechanism for Regional Atmospheric Chemistry Modeling", J. of !! Geophys. Res., 1997. !! -------------------------------------------------------------------- !! FOR MORE INFORMATION REGARDING THIS MECHANISM CONTACT: !! Wendy S. Goliff !! CE-CERT !! UC Riverside !! 1084 Columbia Ave !! Riverside, CA 92507 !! E-MAIL: wendyg@cert.ucr.edu !! Telephone: (951) 781-5665 !! FAX: !! OR !! William R. Stockwell !! Department of Chemistry, Room 120 !! Howard University !! 525 College Street, NW !! Washington DC 20059 !! E-MAIL: William.R.Stockwell@gmail.com !! Telephone: (202) 806-6913 !! FAX: (202) 806-5442 ! ********************************************************************** ! The RACM2 mechanism is based upon the earlier Regional Atmospheric ! Chemistry Mechanism (RACM) mechanism. It is intended to be valid for ! conditions ranging from remote to polluted and from the Earth's ! surface through the upper troposphere. The RACM2 mechanism includes ! 356 reactions and 117 total species: 17 stable inorganic species, 4 ! inorganic intermediates, 54 stable organic species (4 of these are ! primarily of biogenic origin) and 42 organic intermediates. ! ********************************************************************** ! ********************************************************************** ! Reformatted by Golam Sarwar in September 2012 for making it compatible with CMAQ ! Following species have been removed from the product list since these are used as constants in CMAQ - CH4, H2, O2 ! Following species have been removed from the product list since these are used as input to CMAQ - H2O ! Following species have been removed from the product list since CMAQ does not track these species - CO2 ! ! ! Modified for incorporating secondary sulfate and SOA mechanism ! Added SULRXN - counter species for aerosol from SO2 + OH reaction ! Added ISOPRXN - counter species for aerosol from ISO + OH reaction ! Added TRPRXN - counter species for aerosol from API and LIM ! Added TOLRO2, XYLRO2, BENZRO2 - first generation products from TOL, XYL and BEN that further react with NO and NO2 to produce SVOC ! Added two reactions for TOLRO2, added TOLNRXN, TOLHRXN - counter species for aerosol from TOL ! Added two reactions for XYLRO2, added XYLNRXN, XYLHRXN - counter species for aerosol from XYL and XYO ! Added two reactions for BENZRO2 added BNZNRXN, BNZHRXN - counter species for aerosol from BEN ! Added three reactions for SESQ from sesquiterpene, added SESQRXN - counter species for aerosol from SESQ ! BEN is changed to BENZENE since SOA module is expecting BENZENE, not BEN ! ADDED ALK5 FOR SOA PRODUCTION from HC8 ! ! Rate constant for R051 has a special expression ! ! Revised the rate constant of R65 based on IUPAC2010 ! ! Wendy Goliff corrected type errors in R110 and R111 ! ! B.Hutzell 07/10/14 ! added inorganic heterogeneous reactions for N2O5 and NO2, oligomerization reactions for ! SOA species and aging reactions for primary organic carbon and non-carbon aerosol species ! B.Hutzell 11/3/14 ! -changed ALK5RXN yield in reaction from 1.0 to 0.47 based on SOA updates ! suggested by H. Pye's for cb05e51_ae6_aq ! -Modified by splitting oligomerization into two reactions: one for each ! Alkene SOA species. The new species were introduced in cb05e51_ae6_aq ! Golam Sarwar 12/02/14 ! -Added a simple halogen chemistry over sea-water ! Golam Sarwar 6/25/15 ! -Revised the simple halogen chemistry over sea-water using results of two-way CMAQ model and detailed halogen chemistry ! Golam Sarwar 6/29/15 ! - Updated SOA formation; see CB05 changes done by Havala Pye for details ! - Added ISOPRXN counter to ISO + NO3 reaction to add SOA formation ! - Added SOAALK + OH reaction for SOA production and removed ALK5RXN from R075 ! - Added Naphthalene reaction for SOA ! - Added heterogeneous uptake of IEPOX on acidic aerosol ! - Yield of XYLRO2 in R083 is reduced to 0.98 to prevent double counting of SOA production from XYM since naphthalene is also included in XYM ! - 0.98 is the emission ratio of (XYM-NAPTH)/XYM for July 2011 ! 05-25-17 B. Hutzell ! 1. updated the oligomerization reactions to be consistent with the ! saprc07tic_ae6_aq mechanism. ! 03-04-21 G. Sarwar ! updated !------------------------------------------------------------------------------ ! CRACMMv1.0 modifications ! - XYO and XYP combined and replaced with XYE (R084c). Retains products of XYO ! (same as XYP) but decreases kOH to surrogate (ethylbenzene) value. ! Major contributors ethylbenzene and o-xylene. ! - renamed BENZENE to BEN for greater consistency in name length ! - added HAP placeholder chemistry for BDE13, ACRO. NAPH already present. ! - added PROG based on Coggon et al. PNAS 2021 and ! MCM http://mcm.york.ac.uk/browse.htt?species=PROPGLY ! - Photolysis updates added per B. Hutzell ! - FURAN chemistry added based on Wang et al. JGR 2021, Schwantes, Coggon ! - SESQ chemistry added based on MCM per H. Pye ! - Phenolic (PHEN, CSL) SOA added per H. Pye ! - Monoterpene nitrates added per B. Place ! - ACRO, BDE13 chemistry added per E. D'Ambro ! - Oxygenated ROC (ROCOXY) chemistry added per B. Murphy ! - Alkane ROC (ROCALK) chemistry added per K. Seltzer ! - HC8 replaced with HC10 following ROCALK template by H. Pye ! - Aromatic chemistry (ROCARO, NAPH, BTX) added per H. Pye ! - AMORE isoprene condensation from Woods Wiser and Faye McNeill implemented by B. Place !------------------------------------------------------------------------------ ! 10-18-21 G. Sarwar ! updated rate constants for inorganic reactions and three organic reactions (R70-R71) ! added one photolysis reaction (R014a), updated reaction products for R016 and R017 ! updated photolysis rate coefficients for CH3COCH3, MEK, KET, ALD, HCHO !------------------------------------------------------------------------------ CRACMM1AMORE_AQ ELIMINATE = XN; XC; CO2; END ELIMINATE REACTIONS[CM] = O3 = O3P # 1.0/; O3 = O1D # 1.0/; H2O2 = 2.0*HO # 1.0/; NO2 = O3P + NO # 1.0/; NO3 = NO # 1.0/; NO3 = O3P + NO2 # 1.0/; HONO = HO + NO # 1.0/; HNO3 = HO + NO2 # 1.0/; HNO4 = 0.20*HO + 0.80*HO2 + 0.80*NO2 + 0.20*NO3 # 1.0/; HCHO = CO # 1.0/; HCHO = HO2 + HO2 + CO # 1.0/; ACD = HO2 + MO2 + CO # 1.0/; ALD = HO2 + ETHP + CO # 1.0/; ACT = MO2 + ACO3 # 1.0/; ACT = 2.0*MO2 + CO # 1.0/; UALD = 1.22*HO2 + 0.784*ACO3 + 1.22*CO + 0.35*HCHO + 0.434*ALD + 0.216*KET # 1.0/; PINAL = HO2 + HC10P + CO # 1.0/; LIMAL = HO2 + HC10P + CO # 1.0/; MEK = 0.10*MO2 + ETHP + 0.9*ACO3 + 0.1*CO # 1.0/; KET = 1.5*ETHP + 0.5*ACO3 + 0.5*CO # 1.0/; HKET = HO2 + ACO3 + HCHO # 1.0/; MACR = 0.34*HO + 0.66*HO2 + 0.67*ACO3 + 0.33*MACP + 0.34*XO2 + 0.67*CO + 0.67*HCHO # 1.0/; MVK = 0.3*MO2 + 0.3*MACP + 0.7*CO + 0.7*UALD # 1.0/; GLY = 2*CO # 1.0/; GLY = HCHO + CO # 1.0/; GLY = 2*HO2 + 2*CO # 1.0/; MGLY = HO2 + ACO3 + CO # 1.0/; DCB1 = 1.5*HO2 + 0.25*ACO3 + 0.2*XO2 + CO + 0.5*GLY + 0.5*MGLY # 1.0/; DCB2 = 1.5*HO2 + 0.25*ACO3 + 0.2*XO2 + CO + 0.5*GLY + 0.5*MGLY # 1.0/; BALD = CHO + HO2 + CO # 1.0/; OP1 = HO + HO2 + HCHO # 1.0/; OP2 = HO + HO2 + ALD # 1.0/; OPB = HO + HO2 + ALD # 1.0/; OP3 = HO + HO2 + ALD # 1.0/; PAA = HO + MO2 # 1.0/; ONIT = HO2 + NO2 + 0.20*ALD + 0.80*KET # 1.0/; PAN = ACO3 + NO2 # 1.0/; PAN = MO2 + NO3 # 1.0/; O3 + HO = HO2 # 1.7E-12 @ 940.; O3 + HO2 = HO # 1.0E-14 @ 490.; O3 + NO = NO2 # 3.0E-12 @ 1500.; O3 + NO2 = NO3 # 1.2E-13 @ 2450.; O3P + O2 + M = O3 # 6.10E-34 ^ -2.4; O3P + O3 = # 8.0E-12 @ 2060.; O1D + O2 = O3P # 3.3E-11 @ -55.; O1D + N2 = O3P # 2.15E-11 @ -110.; O1D + H2O = 2.0*HO # 1.63E-10 @ -60.0; H2 + HO = HO2 # 2.80E-12 @ 1800.; HO + HO2 = # 4.8E-11 @ -250.; HO2 + HO2 = H2O2 %3 # 3.0E-13 @ -460. & 2.1E-33 @ -920.; HO2 + HO2 + H2O = H2O2 %3 # 4.20E-34 @ -2660. & 2.94E-54 @ -3120.; H2O2 + HO = HO2 # 1.8E-12 @ 0.; NO + O3P = NO2 # 9.1E-32 ^ -1.5 & 3.0E-11 ^ 0.0 ; NO + HO = HONO # 7.1E-31 ^ -2.6 & 3.6E-11 ^ -0.1; NO + HO2 = NO2 + HO # 3.44E-12 @ -260.; NO + HO2 = HNO3 %3 # 6.095e-14^-1.0@-270.0& 6.857e-34^1.0@-270.0& -5.968e-14@-270.0; NO + NO + O2 = 2.0*NO2 # 4.25E-39 @ -663.5; HONO + HO = NO2 # 3.0E-12 @ -250.; NO2 + O3P = NO # 5.3E-12 @ -200.; NO2 + O3P = NO3 # 3.4E-31 ^ -1.6 & 2.3E-11 ^ -0.2; NO2 + HO = HNO3 # 1.80E-30 ^ -3.0 & 2.80E-11 ^ 0.0; HNO3 + HO = NO3 %2 # 2.4E-14 @ -460 & 2.7E-17 @ -2199 & 6.5E-34 @ -1335; NO3 + HO = HO2 + NO2 # 2.0E-11; NO3 + HO2 = 0.7*HO + 0.7*NO2 + 0.3*HNO3 # 3.50E-12; NO3 + NO = 2.0*NO2 # 1.7E-11 @ -125.; NO3 + NO2 = NO + NO2 # 4.35E-14 @ 1335.; NO3 + NO3 = 2.0*NO2 # 8.5E-13 @ 2450.; NO3 + NO2 = N2O5 # 2.40E-30 ^ -3.0 & 1.6E-12 ^ +0.1; N2O5 = NO2 + NO3 # 5.80E-27 @ -10840.0 *E; N2O5 + H2O = 2.0*HNO3 # 1.0E-22; NO2 + HO2 = HNO4 # 1.9E-31 ^ -3.4 & 4.0E-12 ^ -0.3; HNO4 = HO2 + NO2 # 2.10E-27 @ -10900.0 *E; HNO4 + HO = NO2 # 4.50E-13 @ -610.; SO2 + HO = HO2 + SULF + SULRXN # 2.9E-31 ^ -4.1 & 1.7E-12 ^ +0.2; CO + HO = HO2 %3 # 1.44E-13 @ 0.0 & 2.74E-33 @ 0.0; CH4 + HO = MO2 # 2.45E-12 @ 1775.; ETH + HO = ETHP # 7.66E-12 @ 1020.; HC3 + HO = HC3P + 0.0000281*ASOATJ # 7.68E-12 @ 370.; HC5 + HO = HC5P + 0.00134*ASOATJ # 1.01E-11 @ 245.; ETE + HO = ETEP # 1.0E-28 ^ -4.5 & 8.8E-12 ^ -0.85; OLT + HO = OLTP # 5.72E-12 @ -500.; OLI + HO = OLIP # 1.33E-11 @ -500.; ACE + HO = 0.650*HO + 0.350*HO2 + 0.350*CO + 0.650*GLY + 0.350*ORA1 # 5.5E-30 ^ 0.0 & 8.3E-13 ^ 2.0; ! MCM-based chemistry for aromatics, RACM2 rates for BEN, TOL, XYM BEN + HO = 0.4700*BENP + 0.5300*PHEN + 0.5300*HO2 # 2.33E-12 @ 193.; TOL + HO = 0.8200*TOLP + 0.1800*CSL + 0.1800*HO2 # 1.81E-12 @ -354.; XYM + HO = 0.8300*XYMP + 0.1700*CSL + 0.1700*HO2 # 2.33E-11; XYE + HO = 0.8200*XYEP + 0.1800*CSL + 0.1800*HO2 #7.16E-12; !Isoprene AMORE mechanism ISO + O3 = 0.07*MACR + 0.189*MVK + 0.58*HCHO + 0.25*HO + 0.25*HO2 + 0.58*HCHO + 0.08*MO2 + 0.1*ACO3 + 0.09*H2O2 + 0.1*MACP + 0.461*MACR + 0.14*CO + 0.28*ORA1 + 0.15*OLT # 1.58E-14 @ 2000; ISO + NO3 = INO2 + 0.3*HCHO + 0.3*NO2 + 0.3*NALD # 2.95E-12 @ 450; ISO + HO = ISOP + 0.02*MO2 # 2.69E-11 @ -390; ISOP + HO2 = ISHP + 0.6*HO2 + 0.15*HCHO # 4.5E-13 @ -1300; ISOP + NO = 0.14*ISON + 0.7*HCHO + 0.44*MVK + 0.88*HO2 + 0.78*NO2 + 0.28*MACR + 0.021*GLY # 2.7E-12 @ -350; ISHP + HO = ISOP # 4.6E-12 @ -200; INO2 + HO2 = IPN + HO # 3.14E-14 @ -580; INO2 + NO = 0.9*HCHO + 0.5*MGLY + 0.8*MVK + 0.5*NO2 + 1*HO2 + 0.2*NALD + 0.1*MO2 # 9.42E-16 @ -580; IPN + HO2 = 0.8*NO2 + 1.0*HO2 + 0.4*HCHO + 0.05*GLY + 0.1*MGLY + 0.4*MACR + 0.94*MVK + 0.2*NALD + 0.1*MO2 # 3.4E-11 @ -390; ISON + HO = NALD + HO + 0.2*IEPOX # 2.4E-7 @ -580; ISHP + HO = 0.15*HCHO + 0.05*MGLY + 0.15*MACR + 0.02*GLY + 0.2*MVK + 0.4*NO2 + 0.05*IPC + 0.58*IEPOX + 0.8*HO # 2.97E-11 @ -390; ISHP = 0.4*HCHO + 0.1*MGLY + 0.06*ACO3 # 1.0/; IPC + NO = 0.35*NO2 + 0.8*NO # 1.0E-10; NALD + HO = CO + 0.12*NO2 # 5E-11; NALD + NO3 = CO # 2.0E-14; ISON = HNO3 + ROH # 2.3E-5; API + HO = 0.975*APIP1 + 0.025*APIP2 # 1.21E-11 @ -440.; LIM + HO = 0.945*LIMP1 + 0.055*LIMP2 # 4.20E-11 @ -401.; PINAL + HO = 0.23*PINALP + 0.77*RCO3 # 5.20E-12 @ -600.; LIMAL + HO = 0.70*LIMALP + 0.30*RCO3 # 1.00E-10; HCHO + HO = HO2 + CO # 5.50E-12 @ -125.; ACD + HO = ACO3 # 4.70E-12 @ -345.; ALD + HO = RCO3 # 4.90E-12 @ -405.; ACT + HO = ACTP # 4.56E-14 ^ 3.65 @ 427; MEK + HO = MEKP # 1.5E-12 @ 90.; KET + HO = KETP # 2.8E-12 @ -10.; HKET + HO = HO2 + MGLY # 3.0E-12; MACR + HO = 0.57*MACP + 0.43*MCP # 8.00E-12 @ -380.; MVK + HO = MVKP # 2.60E-12 @ -610.; UALD + HO = 0.313*ACO3 + 0.687*UALP # 5.77E-12 @ -533.; GLY + HO = HO2 + 2.0*CO # 1.1E-11; MGLY + HO = ACO3 + CO # 9.26E-13 @ -830.; DCB1 + HO = 0.52*HO2 + 0.33*CO + 0.40*ALD + 0.78*KET + 0.10*GLY + 0.01*MGLY # 2.8E-11 @ -175.; DCB2 + HO = 0.52*HO2 + 0.33*CO + 0.13*MEK + 0.10*GLY + 0.01*MGLY + 0.78*OP2 # 2.8E-11 @ -175.; DCB3 + HO = 0.56*HO2 + 0.21*MACP + 0.11*CO + 0.27*GLY + 0.01*MGLY + 0.79*OP2 # 1.00E-11; BALD + HO = BALP # 5.32E-12 @ -243.; PHEN + HO = 0.152*ASOATJ + 0.619*HO2 + 0.170*ADDC + 0.059*CHO + 0.619*MCT # 6.75E-12 @ -405.; CSL + HO = 0.200*ASOATJ + 0.584*HO2 + 0.160*ADDC + 0.056*CHO + 0.584*MCT # 4.65E-11 @ 0.0; MCT + HO = MCTO # 2.05E-10 @ 0.0; MOH + HO = HO2 + HCHO # 2.85E-12 @ 345.; EOH + HO = HO2 + ACD # 3.0E-12 @ -20.; ROH + HO = HO2 + 0.719*ALD + 0.184*ACD # 2.6E-12 @ -200.; ETEG + HO = HO2 + ALD # 1.47E-11; OP1 + HO = 0.35*HO + 0.65*MO2 + 0.35*HCHO # 2.9E-12 @ -190.; OP2 + HO = 0.01*HO + 0.44*HC3P + 0.07*XO2 + 0.08*ALD + 0.41*KET # 3.40E-12 @ -190.0; OPB + HO = 0.01*HO + 0.44*HC10P + 0.07*XO2 + 0.08*ALD + 0.41*KET # 3.40E-12 @ -190.0; OP3 + HO = 0.01*HO + 0.44*HC10P + 0.07*XO2 + 0.08*ALD + 0.41*KET # 3.40E-12 @ -190.0; MAHP + HO = MACP # 3.0E-11; ORA1 + HO = HO2 # 4.5E-13; ORA2 + HO = 0.64*MO2 + 0.36*ORAP # 4.0E-14 @ -850.; PAA + HO = 0.35*HO + 0.65*ACO3 + 0.35*XO2 + 0.35*HCHO # 2.93E-12 @ -190.; PAN + HO = XO2 + NO3 + HCHO # 4.0E-14; PPN + HO = XO2 + NO3 + HCHO # 4.0E-14; MPAN + HO = NO2 + HKET # 3.2E-11; ONIT + HO = HC3P + NO2 # 5.31E-12 @ 260.; TRPN + HO = HOM # 4.80E-12; ETE + O3 = 0.08*HO + 0.15*HO2 + 0.43*CO + HCHO + 0.37*ORA1 # 9.14E-15 @ 2580.; OLT + O3 = 0.22*HO + 0.32*HO2 + 0.08*MO2 + 0.06*ETHP + 0.04*HC3P + 0.02*HC5P + 0.068*H2O2 + 0.43*CO + 0.02*ETH + 0.015*HC3 + 0.006*HC5 + 0.032*BEN + 0.56*HCHO + 0.01*ACD + 0.44*ALD + 0.03*ACT + 0.02*BALD + 0.06*MEK + 0.01*HKET + 0.03*ORA1 + 0.06*ORA2 # 4.33E-15 @ 1800.0; OLI + O3 = 0.46*HO + 0.07*HO2 + 0.32*MO2 + 0.07*ETHP + 0.04*HC3P + 0.09*ACO3 + 0.37*CO + 0.026*H2O2 + 0.01*ETH + 0.01*HC3 + 0.09*HCHO + 0.457*ACD + 0.73*ALD + 0.11*ACT + 0.017*KET + 0.044*HKET + 0.017*ORA2 # 4.40E-15 @ 845.0; API + O3 = 0.90*HO + 0.90*APIP1 + 0.05*APIP2 + 0.05*PINAL + 0.05*H2O2 + 0.14*CO # 5.0E-16 @ 530.; LIM + O3 = 0.84*HO + 0.84*LIMP1 + 0.11*LIMP2 + 0.05*LIMAL + 0.05*H2O2 + 0.14*CO # 2.95E-15 @ 783.; LIMAL + O3 = 0.04*HO + 0.67*HC10P + 0.79*HCHO + 0.33*KET + 0.04*HO2 + 0.20*CO # 8.30E-18; TRPN + O3 = HOM # 1.67E-16; MACR + O3 = 0.19*HO + 0.14*HO2 + 0.10*ACO3 + 0.22*CO + 0.50*MGLY + 0.45*ORA1 # 1.36E-15 @ 2112.; MVK + O3 = 0.16*HO + 0.11*HO2 + 0.28*ACO3 + 0.01*XO2 + 0.56*CO + 0.10*HCHO + 0.54*MGLY + 0.07*ORA1 + 0.07*ORA2 + 0.10*ALD # 8.50E-16 @ 1520.; UALD + O3 = 0.100*HO + 0.072*HO2 + 0.008*MO2 + 0.002*ACO3 + 0.10*XO2 + 0.243*CO + 0.080*HCHO + 0.420*ACD + 0.028*KET + 0.491*GLY + 0.003*MGLY + 0.044*ORA1 # 1.66E-18; DCB1 + O3 = 0.05*HO + HO2 + 0.60*RCO3 + 0.60*XO2 + 1.50*CO + 0.05*HCHO + 0.05*GLY + 0.08*MGLY + 0.65*OP2 # 2.0E-16; DCB2 + O3 = 0.05*HO + HO2 + 0.60*RCO3 + 0.60*XO2 + 1.50*CO + 0.05*HCHO + 0.05*GLY + 0.08*MGLY + 0.70*DCB1 + 0.65*OP2 # 2.0E-16; DCB3 + O3 = 0.05*HO + HO2 + 1.50*CO + 0.48*GLY + 0.70*DCB1 + 0.25*ORA1 + 0.25*ORA2 + 0.11*PAA # 9.0E-17; MCTO + O3 = MCTP # 2.86E-13; ETE + NO3 = 0.80*OLNN + 0.20*OLND # 4.392E-13^2.0@2282.0; OLT + NO3 = 0.43*OLNN + 0.57*OLND # 1.79E-13 @ 450.; OLI + NO3 = 0.11*OLNN + 0.89*OLND # 8.64E-13 @ -450.; API + NO3 = 0.975*APINP1 + 0.025*APINP2 # 1.19E-12 @ -490.; LIM + NO3 = 0.945*LIMNP1 + 0.055*LIMNP2 # 1.22E-11; TRPN + NO3 = HOM # 3.15E-14 @ 448.; HCHO + NO3 = HO2 + CO + HNO3 # 2.0E-12 @ 2440.; ACD + NO3 = ACO3 + HNO3 # 1.4E-12 @ 1900.; ALD + NO3 = RCO3 + HNO3 # 3.76E-12 @ 1900.; MACR + NO3 = 0.68*HCHO + 0.32*MACP + 0.68*XO2 + 0.68*MGLY + 0.32*HNO3 + 0.68*NO2 # 3.40E-15; UALD + NO3 = HO2 + XO2 + 0.668*CO + 0.332*HCHO + 0.332*ALD + ONIT # 5.02E-13 @ 1076.; GLY + NO3 = HO2 + 2.0*CO + HNO3 # 2.90E-12 @ 1900.; MGLY + NO3 = ACO3 + CO + HNO3 # 3.76E-12 @ 1900.; PHEN + NO3 = 0.152*ASOATJ + 0.339*CHO + 0.85*ADDC + 0.424*ADCN + 0.424*HNO3 # 3.78E-12; CSL + NO3 = 0.200*ASOATJ + 0.320*CHO + 0.08*ADDC + 0.4*ADCN + 0.4*HNO3 # 1.06E-12; MCT + NO3 = MCTO + HNO3 # 2.01E-10; MPAN + NO3 = MACP + NO2 # 2.2E-14 @ 500.; PINALP = HOM # 1.0; LIMALP = HOM # 1.0; ACO3 + NO2 = PAN # 9.7E-29 ^ -5.6 & 9.3E-12 ^ -1.5; PAN = ACO3 + NO2 # 9.00E-29 @ -14000.0 *E; RCO3 + NO2 = PPN # 9.7E-29 ^ -5.6 & 9.3E-12 ^ -1.5; PPN = RCO3 + NO2 # 9.00E-29 @ -14000.0 *E; MACP + NO2 = MPAN # 2.80E-12 @ -181.; MPAN = MACP + NO2 # 1.60E+16 @ 13486.; MO2 + NO = HO2 + NO2 + HCHO # 2.80E-12 @ -300.; ETHP + NO = HO2 + NO2 + ACD # 2.6E-12 @ -365.; HC3P + NO = 0.660*HO2 + 0.131*MO2 + 0.048*ETHP + 0.089*XO2 + 0.935*NO2 + 0.504*ACD + 0.132*ALD + 0.165*ACT + 0.042*MEK + 0.065*ONIT # 4.0E-12; HC5P + NO = 0.200*HO2 + 0.051*MO2 + 0.231*ETHP + 0.235*XO2 + 0.864*NO2 + 0.018*HCHO + 0.045*ACD + 0.203*ALD + 0.033*MEK + 0.217*ACT + 0.033*KET + 0.272*HKET + 0.136*ONIT # 4.0E-12; ETEP + NO = HO2 + NO2 + 1.6*HCHO + 0.2*ALD # 9.0E-12; OLTP + NO = 0.78*HO2 + 0.97*NO2 + 0.78*HCHO + 0.012*ACD + 0.44*ALD + 0.06*ACT + 0.13*MEK + 0.03*ONIT # 4.00E-12; OLIP + NO = 0.83*HO2 + 0.95*NO2 + 0.81*ACD + 0.68*ALD + 0.20*ACT + 0.09*KET + 0.02*HKET + 0.05*ONIT # 4.00E-12; ! MCM-based aromatics with Lu et al. updates BENP + NO = 0.0000*ONIT + 0.0012*VROCP4OXY2 + 0.0008*VROCN1OXY6 + 0.9980*NO2 + 0.9980*HO2 + 0.0000*BALD + 0.9980*GLY + 0.4990*FURANONE + 0.2495*DCB2 + 0.2495*DCB3 # 2.7E-12 @ -360.; TOLP + NO = 0.0002*ONIT + 0.0013*VROCP4OXY2 + 0.0006*VROCN1OXY6 + 0.9980*NO2 + 0.9980*HO2 + 0.0852*BALD + 0.5477*GLY + 0.3651*MGLY + 0.3651*FURANONE + 0.5477*DCB1 # 2.7E-12 @ -360.; XYMP + NO = 0.0001*ONIT + 0.0013*VROCP3OXY2 + 0.0006*VROCP0OXY4 + 0.9980*NO2 + 0.9980*HO2 + 0.0481*BALD + 0.7029*GLY + 0.2470*MGLY + 0.3515*FURANONE + 0.5984*DCB2 # 2.7E-12 @ -360.; XYEP + NO = 0.0002*ONIT + 0.0013*VROCP3OXY2 + 0.0006*VROCP0OXY4 + 0.9980*NO2 + 0.9980*HO2 + 0.0852*BALD + 0.5477*GLY + 0.3651*MGLY + 0.4564*FURANONE + 0.4564*DCB2 # 2.7E-12 @ -360.; APIP1 + NO = 0.82*HO2 + 0.82*NO2 + 0.82*PINAL + 0.18*TRPN # 4.0E-12; APIP2 + NO = 0.82*HO + 0.82*NO2 + HOM # 4.0E-12; APINP1 + NO = 2*NO2 + PINAL # 4.0E-12; APINP2 + NO = 0.82*NO2 + 0.82*HO + HOM # 4.0E-12; LIMP1 + NO = 0.77*HO2 + 0.77*NO2 + 0.49*LIMAL + 0.28*HCHO + 0.28*UALD + 0.23*TRPN # 4.0E-12; LIMP2 + NO = 0.77*HO + 0.77*NO2 + HOM # 4.0E-12; LIMNP1 + NO = 2*NO2 + LIMAL # 4.0E-12; LIMNP2 + NO = 0.77*NO2 + 0.77*HO + HOM # 4.0E-12; PINALP + NO = 0.95*HO2 + 0.95*NO2 + 0.05*TRPN + 0.95*HCHO + 0.95*KET # 2.7E-12 @ -360.; LIMALP + NO = 0.94*HO2 + 0.94*NO2 + 0.06*TRPN + 0.94*HCHO + 0.94*KET # 2.7E-12 @ -360.; ACO3 + NO = MO2 + NO2 # 8.1E-12 @ -270.; RCO3 + NO = ETHP + NO2 # 8.1E-12 @ -270.; ACTP + NO = ACO3 + NO2 + HCHO # 2.9E-12 @ -300.; MEKP + NO = 0.67*HO2 + NO2 + 0.33*HCHO + 0.67*DCB1 # 4.0E-12; KETP + NO = 0.77*HO2 + 0.23*ACO3 + 0.16*XO2 + NO2 + 0.46*ALD + 0.54*MGLY # 4.0E-12; MACP + NO = 0.65*MO2 + 0.35*ACO3 + NO2 + 0.65*CO + 0.65*HCHO # 2.54E-12 @ -360.; MCP + NO = NO2 + 0.50*HO2 + 0.50*HCHO + HKET # 2.54E-12 @ -360.; MVKP + NO = 0.3*HO2 + 0.7*ACO3 + 0.7*XO2 + NO2 + 0.3*HCHO + 0.7*ALD + 0.3*MGLY # 2.54E-12 @ -360.; UALP + NO = HO2 + NO2 + 0.61*CO + 0.03*HCHO + 0.27*ALD + 0.18*GLY + 0.7*KET + 0.21*MGLY # 2.54E-12 @ -360.; BALP + NO = BAL1 + NO2 # 4.0E-12; BAL1 + NO = BAL2 + NO2 # 4.0E-12; ADDC + NO = HO2 + NO2 + 0.32*HKET + 0.68*GLY + 0.68*OP2 # 2.7E-12 @ -360.; MCTP + NO = MCTO + NO2 # 2.7E-12 @ -360.; ORAP + NO = NO2 + GLY + HO2 # 4.0E-12; OLNN + NO = NO2 + HO2 + ONIT # 4.0E-12; OLND + NO = 2.00*NO2 + 0.287*HCHO + 1.24*ALD + 0.464*KET # 4.0E-12; ADCN + NO = 2.0*NO2 + GLY + OP2 # 2.7E-12 @ -360.; XO2 + NO = NO2 # 4.0E-12; BAL2 + NO2 = ONIT # 2.0E-11; CHO + NO2 = ONIT # 2.0E-11; MCTO + NO2 = ONIT # 2.08E-12; MO2 + HO2 = OP1 # 4.1E-13 @ -750.; ETHP + HO2 = OP2 # 7.5E-13 @ -700.; HC3P + HO2 = OP2 # 1.66E-13 @ -1300.; HC5P + HO2 = OP2 # 1.66E-13 @ -1300.; ETEP + HO2 = OP2 # 1.90E-13 @ -1300.; OLTP + HO2 = OP2 # 1.66E-13 @ -1300.; OLIP + HO2 = OP2 # 1.66E-13 @ -1300.; ! MCM-based aromatics BENP + HO2 = 0.0000*OP2 + 0.6021*OP2 + 0.3979*VROCN1OXY6 # 2.91E-13 @ -1300.; TOLP + HO2 = 0.0854*OP2 + 0.6341*OP2 + 0.2805*VROCN1OXY6 # 2.91E-13 @ -1300.; XYMP + HO2 = 0.0482*OP2 + 0.6747*OP3 + 0.2771*VROCP0OXY4 # 2.91E-13 @ -1300.; XYEP + HO2 = 0.0854*OP2 + 0.6341*OP3 + 0.2805*VROCP0OXY4 # 2.91E-13 @ -1300.; APIP1 + HO2 = OPB # 1.5E-11; APIP2 + HO2 = HOM # 1.5E-11; APINP1 + HO2 = TRPN # 1.5E-11; APINP2 + HO2 = HOM # 1.5E-11; LIMP1 + HO2 = OPB # 1.5E-11; LIMP2 + HO2 = HOM # 1.5E-11; LIMNP1 + HO2 = TRPN # 1.5E-11; LIMNP2 + HO2 = HOM # 1.5E-11; PINALP + HO2 = OPB # 2.91E-13 @ -1300.; LIMALP + HO2 = OPB # 2.91E-13 @ -1300.; ACO3 + HO2 = 0.44*HO + 0.44*MO2 + 0.15*ORA2 + 0.41*PAA # 4.3E-13 @ -1040.; RCO3 + HO2 = 0.44*HO + 0.44*ETHP + 0.15*ORA2 + 0.41*PAA # 4.3E-13 @ -1040.; ACTP + HO2 = 0.150*HO + 0.150*ACO3 + 0.150*HCHO + 0.850*OP2 # 1.15E-13 @ -1300.; MEKP + HO2 = OP2 # 1.15E-13 @ -1300.; KETP + HO2 = OP2 # 1.15E-13 @ -1300.; MACP + HO2 = MAHP # 1.82E-13 @ -1300.; MCP + HO2 = MAHP # 1.82E-13 @ -1300.; MVKP + HO2 = OP2 # 2.91E-13 @ -1300.; UALP + HO2 = OP2 # 2.91E-13 @ -1300.; ADDC + HO2 = OP2 # 3.75E-13 @ -980.; CHO + HO2 = CSL # 1.00E-11; MCTP + HO2 = OP2 # 3.75E-13 @ -980.; ORAP + HO2 = OP2 # 1.15E-13 @ -1300.; OLNN + HO2 = ONIT # 1.66E-13 @ -1300.; OLND + HO2 = ONIT # 1.66E-13 @ -1300.; ADCN + HO2 = OP2 # 3.75E-13 @ -980.; XO2 + HO2 = OP2 # 1.66E-13 @ -1300.; MO2 + MO2 = 0.74*HO2 + 1.37*HCHO + 0.63*MOH # 9.5E-14 @ -390.; ETHP + MO2 = HO2 + 0.75*HCHO + 0.75*ACD + 0.250*MOH + 0.250*EOH # 1.18E-13 @ -158.; HC3P + MO2 = 0.894*HO2 + 0.080*MO2 + 0.026*ETHP + 0.026*XO2 + 0.827*HCHO + 0.198*ALD + 0.497*KET + 0.050*GLY + 0.250*MOH + 0.250*ROH # 9.46E-14 @ -431.; HC5P + MO2 = 0.842*HO2 + 0.018*MO2 + 0.140*ETHP + 0.191*XO2 + 0.777*HCHO + 0.251*ALD + 0.618*KET + 0.250*MOH + 0.250*ROH # 1.0E-13 @ -467.; ETEP + MO2 = HO2 + 1.95*HCHO + 0.15*ALD + 0.250*MOH + 0.250*ETEG # 1.71E-13 @ -708.; OLTP + MO2 = HO2 + 1.50*HCHO + 0.705*ALD + 0.045*KET + 0.250*MOH + 0.250*ROH # 1.46E-13 @ -708.; OLIP + MO2 = HO2 + 0.750*HCHO + 1.28*ALD + 0.218*KET + 0.250*MOH + 0.250*ROH # 9.18E-14 @ -708.; ! MCM-based aromatics BENP + MO2 = 0.6800*HCHO + 1.3700*HO2 + 0.3200*MOH + 0.0000*BALD + 1.0000*GLY + 0.5000*FURANONE + 0.2500*DCB2 + 0.2500*DCB3 # 3.56E-14 @ -708.; TOLP + MO2 = 0.6800*HCHO + 1.2846*HO2 + 0.3200*MOH + 0.0854*BALD + 0.5488*GLY + 0.3659*MGLY + 0.3659*FURANONE + 0.5488*DCB1 # 3.56E-14 @ -708.; XYMP + MO2 = 0.6800*HCHO + 1.3218*HO2 + 0.3200*MOH + 0.0482*BALD + 0.7043*GLY + 0.2475*MGLY + 0.3522*FURANONE + 0.5996*DCB2 # 3.56E-14 @ -708.; XYEP + MO2 = 0.6800*HCHO + 1.2846*HO2 + 0.3200*MOH + 0.0854*BALD + 0.5488*GLY + 0.3659*MGLY + 0.4573*FURANONE + 0.4573*DCB2 # 3.56E-14 @ -708.; ISOP + MO2 = HO2 + 1.31*HCHO + 0.159*MACR + 0.250*MVK + 0.250*MOH + 0.250*ROH + 0.023*ALD + 0.018*GLY + 0.016*HKET # 3.4E-14 @ -221.; APIP1 + MO2 = HO2 + 0.680*HCHO + 0.600*PINAL + 0.070*KET + 0.320*MOH + 0.250*ROH # 3.56E-14 @ -708.; APIP2 + MO2 = HO2 + 0.750*HCHO + 0.250*MOH + HOM # 1.00E-10; APINP1 + MO2 = 0.37*HO2 + 0.860*NO2 + 0.680*HCHO + 0.860*PINAL + 0.320*MOH + 0.140*TRPN # 3.56E-14 @ -708.; APINP2 + MO2 = 0.75*HO2 + 0.750*NO2 + 0.250*MOH + 0.750*HCHO + HOM # 1.00E-10; LIMP1 + MO2 = HO2 + HCHO + 0.420*LIMAL + 0.300*KET + 0.320*MOH + 0.270*ROH # 3.56E-14 @ -708.; LIMP2 + MO2 = HO2 + 0.750*HCHO + 0.250*MOH + HOM # 1.00E-10; LIMNP1 + MO2 = 0.37*HO2 + 0.680*HCHO + 0.700*LIMAL + 0.700*NO2 + 0.320*MOH + 0.300*TRPN # 3.56E-14 @ -708.; LIMNP2 + MO2 = 0.75*HO2 + 0.750*HCHO + 0.750*NO2 + 0.250*MOH + HOM # 1.00E-10; ACO3 + MO2 = 0.9*HO2 + 0.9*MO2 + HCHO + 0.1*ORA2 # 2.0E-11 @ -500.; RCO3 + MO2 = 0.9*HO2 + 0.9*MO2 + HCHO + 0.1*ORA2 # 2.0E-11 @ -500.; ACTP + MO2 = 0.50*HO2 + 0.50*ACO3 + 1.50*HCHO + 0.25*MOH + 0.25*ROH + 0.125*ORA2 # 7.5E-13 @ -500.; MEKP + MO2 = 0.834*HO2 + HCHO + 0.334*DCB1 + 0.25*MOH + 0.25*ROH # 6.91E-13 @ -508.; KETP + MO2 = HO2 + 0.75*HCHO + 0.50*DCB1 + 0.25*MOH + 0.25*ROH # 6.91E-13 @ -508.; MACP + MO2 = 0.50*HO2 + 0.269*ACO3 + 0.500*CO + 1.66*HCHO + 0.067*ORA2 + 0.250*MO2 + 0.250*MOH + 0.250*ROH # 3.4E-14 @ -221.; MCP + MO2 = NO2 + HO2 + 1.50*HCHO + 0.50*HKET + 0.250*MOH + 0.250*ROH # 3.4E-14 @ -221.; MVKP + MO2 = HO2 + 1.16*ACO3 + 1.16*XO2 + 1.5*HCHO + 1.75*ALD + 0.500*MGLY + 0.250*MOH + 0.250*ROH + 0.292*ORA2 # 8.37E-14; UALP + MO2 = HO2 + 0.305*CO + 0.773*HCHO + 0.203*ALD + 0.525*KET + 0.135*GLY + 0.105*MGLY + 0.250*MOH + 0.250*ROH # 3.4E-14 @ -221.; BALP + MO2 = HO2 + BAL1 + HCHO # 3.56E-14 @ -708.; BAL1 + MO2 = HO2 + BAL2 + HCHO # 3.56E-14 @ -708.; ADDC + MO2 = 2.0*HO2 + HCHO + 0.32*HKET + 0.68*GLY + 0.68*OP2 # 3.56E-14 @ -708.; MCTP + MO2 = HO2 + MCTO + HCHO # 3.56E-14 @ -708.; ORAP + MO2 = HCHO + HO2 + GLY # 7.50E-13 @ -500.; OLNN + MO2 = 2.00*HO2 + HCHO + ONIT # 1.6E-13 @ -708.; OLND + MO2 = 0.500*HO2 + 0.500*NO2 + 0.965*HCHO + 0.930*ALD + 0.348*KET + 0.250*MOH + 0.250*ROH + 0.500*ONIT # 9.68E-14 @ -708.; ADCN + MO2 = HO2 + 0.7*NO2 + HCHO + 0.7*GLY + 0.7*OP2 + 0.3*ONIT # 3.56E-14; XO2 + MO2 = HO2 + HCHO # 5.99E-15 @ -1510.; ETHP + ACO3 = 0.500*HO2 + 0.5*MO2 + ACD + 0.5*ORA2 # 1.03E-12 @ -211.; HC3P + ACO3 = 0.394*HO2 + 0.580*MO2 + 0.026*ETHP + 0.026*XO2 + 0.130*HCHO + 0.273*ALD + 0.662*KET + 0.067*GLY + 0.500*ORA2 # 6.9E-13 @ -460.; HC5P + ACO3 = 0.342*HO2 + 0.518*MO2 + 0.140*ETHP + 0.191*XO2 + 0.042*HCHO + 0.381*ALD + 0.824*KET + 0.500*ORA2 # 5.59E-13 @ -522.; ETEP + ACO3 = 0.5*HO2 + 0.5*MO2 + 1.6*HCHO + 0.2*ALD + 0.5*ORA2 # 9.48E-13 @ -765.; OLTP + ACO3 = 0.500*HO2 + 0.500*MO2 + HCHO + 0.940*ALD + 0.060*KET + 0.500*ORA2 # 8.11E-13 @ -765.; OLIP + ACO3 = 0.500*HO2 + 0.500*MO2 + 1.71*ALD + 0.290*KET + 0.500*ORA2 # 5.09E-13 @ -765.; ! MCM-based aromatics BENP + ACO3 = 0.7000*MO2 + 1.0000*HO2 + 0.3000*ORA2 + 0.0000*BALD + 1.0000*GLY + 0.5000*FURANONE + 0.2500*DCB2 + 0.2500*DCB3 # 7.4E-13 @ -765.; TOLP + ACO3 = 0.7000*MO2 + 0.9146*HO2 + 0.3000*ORA2 + 0.0854*BALD + 0.5488*GLY + 0.3659*MGLY + 0.3659*FURANONE + 0.5488*DCB1 # 7.4E-13 @ -765.; XYMP + ACO3 = 0.7000*MO2 + 0.9518*HO2 + 0.3000*ORA2 + 0.0482*BALD + 0.7043*GLY + 0.2475*MGLY + 0.3522*FURANONE + 0.5996*DCB2 # 7.4E-13 @ -765.; XYEP + ACO3 = 0.7000*MO2 + 0.9146*HO2 + 0.3000*ORA2 + 0.0854*BALD + 0.5488*GLY + 0.3659*MGLY + 0.4573*FURANONE + 0.4573*DCB2 # 7.4E-13 @ -765.; ISOP + ACO3 = 0.5*HO2 + 0.5*MO2 + 1.048*HCHO + 0.219*MACR + 0.305*MVK + 0.5*ORA2 # 8.4E-14 @ -221.; APIP1 + ACO3 = 0.63*HO2 + 0.7*MO2 + 0.6*PINAL + 0.3*ORA2 + 0.07*KET + 0.25*ROH # 7.4E-13 @ -765.; APIP2 + ACO3 = 0.5*HO + 0.5*MO2 + 0.5*ORA2 + HOM # 1.0E-10; APINP1 + ACO3 = 0.86*NO2 + 0.14*TRPN + 0.86*PINAL + 0.7*MO2 + 0.3*ORA2 # 7.4E-13 @ -765.; APINP2 + ACO3 = 0.5*NO2 + 0.5*MO2 + 0.5*ORA2 + HOM # 1.0E-10; LIMP1 + ACO3 = 0.63*HO2 + 0.7*MO2 + 0.42*LIMAL + 0.3*KET + 0.3*ORA2 + 0.32*HCHO + 0.27*ROH # 7.4E-13 @ -765.; LIMP2 + ACO3 = 0.5*HO + 0.5*MO2 + 0.5*ORA2 + HOM # 1.0E-10; LIMNP1 + ACO3 = 0.7*NO2 + 0.7*LIMAL + 0.3*TRPN + 0.7*MO2 + 0.3*ORA2 # 7.4E-13 @ -765.; LIMNP2 + ACO3 = 0.5*MO2 + 0.5*NO2 + 0.5*ORA2 + HOM # 1.0E-10; ACO3 + ACO3 = 2.0*MO2 # 2.5E-12 @ -500.; RCO3 + ACO3 = MO2 + ETHP # 2.5E-12 @ -500.; ACTP + ACO3 = 0.50*MO2 + 0.50*ACO3 + HCHO + 0.75*ORA2 # 7.51E-13 @ -565.; MEKP + ACO3 = 0.33*HO2 + 0.50*MO2 + 0.33*HCHO + 0.334*DCB1 + 0.50*ORA2 # 7.51E-13 @ -565.; KETP + ACO3 = 0.50*HO2 + 0.50*MO2 + 0.50*DCB1 + 0.50*ORA2 # 7.51E-13 @ -565.; MACP + ACO3 = 0.635*ORA2 + 0.50*MO2 + 0.269*ACO3 + 0.500*CO + HCHO # 8.4E-14 @ -221.; MCP + ACO3 = NO2 + 0.50*HO2 + HCHO + 0.5*HKET + 0.5*MO2 + 0.5*ORA2 # 8.4E-14 @ -221.; MVKP + ACO3 = 0.5*HO2 + 0.5*MO2 + 1.16*ACO3 + 1.16*XO2 + HCHO + 2.3*ALD + 0.5*MGLY + 1.083*ORA2 # 1.68E-12 @ -500.; UALP + ACO3 = 0.5*HO2 + 0.5*MO2 + 0.5*CO + 0.030*HCHO + 0.27*ALD + 0.7*KET + 0.18*GLY + 0.105*MGLY + 0.5*ORA2 # 1.68E-12 @ -500.; BALP + ACO3 = MO2 + BAL1 # 7.4E-13 @ -765.; BAL1 + ACO3 = MO2 + BAL2 # 7.4E-13 @ -765.; ADDC + ACO3 = 2.00*HO2 + MO2 + 0.32*HKET + 0.68*GLY + 0.68*OP2 # 7.4E-13 @ -708.; MCTP + ACO3 = HO2 + MO2 + MCTO # 7.4E-13 @ -708.; ORAP + ACO3 = MO2 + GLY # 7.51E-13 @ -565.; OLNN + ACO3 = HO2 + MO2 + ONIT # 8.85E-13 @ -765.; OLND + ACO3 = 0.500*MO2 + NO2 + 0.287*HCHO + 1.24*ALD + 0.464*KET + 0.500*ORA2 # 5.37E-13 @ -765.; ADCN + ACO3 = HO2 + MO2 + 0.7*NO2 + 0.7*GLY + 0.7*OP2 + 0.3*ONIT # 7.4E-13 @ -708.; XO2 + ACO3 = MO2 # 3.4E-14 @ -1560.; RCO3 + RCO3 = 2.0*ETHP # 2.50E-12 @ -500.0; MO2 + NO3 = HO2 + HCHO + NO2 # 1.20E-12; ETHP + NO3 = HO2 + NO2 + ACD # 1.2E-12; HC3P + NO3 = 0.254*HO2 + 0.140*MO2 + 0.092*XO2 + 0.503*ETHP + NO2 + 0.519*ACD + 0.147*ALD + 0.075*MEK + 0.095*ACT # 1.20E-12; HC5P + NO3 = 0.488*HO2 + 0.055*MO2 + 0.280*ETHP + 0.485*XO2 + NO2 + 0.024*HCHO + 0.241*ALD + 0.060*KET + 0.063*MEK + 0.247*ACT + 0.048*ACD + 0.275*HKET # 1.20E-12; ETEP + NO3 = HO2 + NO2 + 1.6*HCHO + 0.2*ALD # 1.2E-12; OLTP + NO3 = 0.47*ALD + 0.79*HCHO + 0.79*HO2 + NO2 + 0.18*MEK + 0.02*ACD + 0.09*ACT # 1.20E-12; OLIP + NO3 = 0.86*HO2 + 0.72*ALD + 0.11*KET + NO2 + 0.20*ACT + 0.85*ACD + 0.04*HKET # 1.20E-12; ! MCM-based aromatics BENP + NO3 = 1.0000*NO2 + 1.0000*HO2 + 0.0000*BALD + 1.0000*GLY + 0.5000*FURANONE + 0.2500*DCB2 + 0.2500*DCB3 # 2.3E-12; TOLP + NO3 = 1.0000*NO2 + 0.9146*HO2 + 0.0854*BALD + 0.5488*GLY + 0.3659*MGLY + 0.3659*FURANONE + 0.5488*DCB1 # 2.3E-12; XYMP + NO3 = 1.0000*NO2 + 0.9518*HO2 + 0.0482*BALD + 0.7043*GLY + 0.2475*MGLY + 0.3522*FURANONE + 0.5996*DCB2 # 2.3E-12; XYEP + NO3 = 1.0000*NO2 + 0.9146*HO2 + 0.0854*BALD + 0.5488*GLY + 0.3659*MGLY + 0.4573*FURANONE + 0.4573*DCB2 # 2.3E-12; ISOP + NO3 = HO2 + NO2 + 0.75*HCHO + 0.318*MACR + 0.500*MVK + 0.024*GLY + 0.033*HKET + 0.031*ALD # 1.2E-12; APIP1 + NO3 = HO2 + NO2 + ALD + KET # 1.2E-12; LIMP1 + NO3 = HO2 + NO2 + 0.385*OLI + 0.385*HCHO + 0.615*MACR # 1.2E-12; ACO3 + NO3 = MO2 + NO2 # 4.0E-12; RCO3 + NO3 = ETHP + NO2 # 4.0E-12; ACTP + NO3 = ACO3 + NO2 + HCHO # 1.2E-12; MEKP + NO3 = 0.67*HO2 + NO2 + 0.33*HCHO + 0.67*DCB1 # 1.2E-12; KETP + NO3 = HO2 + NO2 + DCB1 # 1.2E-12; MACP + NO3 = HCHO + 0.538*ACO3 + CO + NO2 # 1.2E-12; MCP + NO3 = NO2 + HO2 + HCHO + HKET # 1.2E-12; MVKP + NO3 = 0.30*HO2 + 0.70*ACO3 + 0.70*XO2 + NO2 + 0.30*HCHO + 0.70*ALD + 0.30*MGLY # 2.5E-12; UALP + NO3 = HO2 + NO2 + 0.61*CO + 0.03*HCHO + 0.27*ALD + 0.7*KET + 0.18*GLY + 0.21*MGLY # 2.5E-12; BALP + NO3 = BAL1 + NO2 # 2.5E-12; BAL1 + NO3 = BAL2 + NO2 # 2.5E-12; ADDC + NO3 = HO2 + NO2 + 0.32*HKET + 0.68*GLY + 0.68*OP2 # 1.2E-12; MCTP + NO3 = NO2 + MCTO # 1.2E-12; ORAP + NO3 = NO2 + GLY + HO2 # 1.2E-12; OLNN + NO3 = HO2 + NO2 + ONIT # 1.2E-12; OLND + NO3 = 2.00*NO2 + 0.287*HCHO + 1.24*ALD + 0.464*KET # 1.2E-12; ADCN + NO3 = 2.0*NO2 + GLY + OP2 # 1.2E-12; OLNN + OLNN = HO2 + 2.00*ONIT # 7.0E-14 @ -1000.; OLNN + OLND = 0.500*HO2 + 0.500*NO2 + 0.202*HCHO + 0.640*ALD + 0.149*KET + 1.50*ONIT # 4.25E-14 @ -1000.; OLND + OLND = NO2 + 0.504*HCHO + 1.21*ALD + 0.285*KET + ONIT # 2.96E-14 @ -1000.; XO2 + NO3 = NO2 # 1.2E-12; XO2 + RCO3 = ETHP # 2.5E-12 @ -500.; XO2 + XO2 = # 7.13E-17 @ -2950.; APIP2 + APIP1 = 0.96*HOM + 0.48*ROH + 0.48*PINAL + 0.48*HO + 0.48*HO2 + 0.04*ELHOM #1.00E-10; APIP2 + LIMP1 = 0.96*HOM + 0.48*ROH + 0.48*LIMAL + 0.48*HO + 0.48*HO2 + 0.04*ELHOM #1.00E-10; APIP2 + ISOP = 0.96*HOM + 0.48*ROH + 0.48*HCHO + 0.48*MVK + 0.48*HO + 0.48*HO2 + 0.04*ELHOM #1.00E-10; LIMP2 + APIP1 = 0.96*HOM + 0.48*ROH + 0.48*PINAL + 0.48*HO + 0.48*HO2 + 0.04*ELHOM #1.00E-10; LIMP2 + LIMP1 = 0.96*HOM + 0.48*ROH + 0.48*LIMAL + 0.48*HO + 0.48*HO2 + 0.04*ELHOM #1.00E-10; LIMP2 + ISOP = 0.96*HOM + 0.48*ROH + 0.48*HCHO + 0.48*MVK + 0.48*HO + 0.48*HO2 + 0.04*ELHOM #1.00E-10; APINP2 + APIP1 = 0.96*HOM + 0.48*ROH + 0.48*PINAL + 0.48*NO2 + 0.48*HO2 + 0.04*ELHOM #1.00E-10; APINP2 + LIMP1 = 0.96*HOM + 0.48*ROH + 0.48*LIMAL + 0.48*NO2 + 0.48*HO2 + 0.04*ELHOM #1.00E-10; APINP2 + ISOP = 0.96*HOM + 0.48*ROH + 0.48*HCHO + 0.48*MVK + 0.48*NO2 + 0.48*HO2 + 0.04*ELHOM #1.00E-10; LIMNP2 + APIP1 = 0.96*HOM + 0.48*ROH + 0.48*PINAL + 0.48*NO2 + 0.48*HO2 + 0.04*ELHOM #1.00E-10; LIMNP2 + LIMP1 = 0.96*HOM + 0.48*ROH + 0.48*LIMAL + 0.48*NO2 + 0.48*HO2 + 0.04*ELHOM #1.00E-10; LIMNP2 + ISOP = 0.96*HOM + 0.48*ROH + 0.48*HCHO + 0.48*MVK + 0.48*NO2 + 0.48*HO2 + 0.04*ELHOM #1.00E-10; ! ! SOA related reactions IEPOX + HO = HO # 5.78E-11@400; ! VROCIOXY added with behavior like ETHP ! 12.0% by mass (14.8% by mole) SOA yield added ! kOH set to emission weighted value VROCIOXY + HO = 0.852*ETHP + 0.149*ASOATJ # 6.89E-12; ! assume SLOWROC, which has effectively 2.1C, makes ethane-like RO2 with SLOWROC emission weighted kOH SLOWROC + HO = ETHP + 0.00101*ASOATJ # 6.55E-14; ! HAP chemistry ! ELD uncommented ACRO photolysis 11/18/21, kept photolysis rate constant that was already here < T17> ACRO + HO = 0.57*MACP + 0.43*MCP -1.0*XC # 8.E-12@-380; < T18> ACRO + O3 = .84*CO + .56*HO2 + .28*HO + .72*HCHO + .62*GLY + 0.2*XC # 2.9E-19; < T19> ACRO + NO3 = .68*HCHO + .32*MACP + .68*XO2 + .68*MGLY + .32*HNO3 + .68*NO2 - 0.32*XC # 3.4E-15; ! 0.219*CH4 product removed from ACRO due to fixed CH4 conc < T20> ACRO = CO + .477*HO2 + .25*ETE + .246*CO2 + .204*ACO3 + .204*HO + .15*HCHO + .15*ACO3 + .177*XC + .027*MO2 # 1.0/; ! BDE13 from SAPRC18/mechgen with MCM rate constant for T10 < T10> BDE13 + HO = 0.667*BDE13P + 0.333*UALD + 0.333*HO2 - 0.333*XC # 1.48E-11@-448.; < T10a> BDE13P + NO = 0.968*HO2 + .968*NO2 + .895*ACRO + .895*HCHO + .072*FURAN + .032*ONIT - 0.0975*XC # 9.05E-12; < T10b> BDE13P + NO3 = 1.0*HO2 + 1.*NO2 + .925*ACRO + .925*HCHO + .075*FURAN - .075*XC #2.3E-12; < T10c> BDE13P + HO2 = 1.0*OP2 - 2.*XC # 1.61E-11; < T10d> BDE13P + MO2 = 0.32*MOH + 0.68*HCHO + 0.87*HO2 + .463*ACRO + .463*HCHO + .25*OLT + .231*MVK + .037*FURAN + .019*UALD - 0.056*XC # 2.39E-12; < T10e> BDE13P + ACO3 = 0.7*MO2 + 0.3*ORA2 + 0.8*HO2 + .74*ACRO + .74*HCHO + .185*MVK + .06*FURAN + .015*UALD - 0.075*XC # 1.37E-11; < T11> BDE13 + O3 = .62*ACRO + .63*CO + .42*HO2 + .08*HO + .83*HCHO + .17*ETE + 3.66*XC # 1.34E-14@2283.; < T12> BDE13 + NO3 = 0.900*OLNN + 0.100*OLND + 0.900*ACRO # 1E-13; ! Furans based on 5 species aggregate using Wang et al. JGR 2021, Schwantes, and Coggon ! Use RACM2 o-xylene RO2+HO2, RACM2 (same as MCM) RO2+NO rate constants ! SOA yield taken from Table S1 of Bruns et al. 2016 Sci Rep and mass removed from KET product FURAN + HO = 0.49*DCB1 + 0.49*HO2 + 0.51*FURANO2 # 5.01E-11; FURANO2 + NO = 0.08*ONIT + 0.92*NO2 + 0.92*FURANONE + 0.75*HO2 + 0.17*MO2 # 2.7E-12 @ -360.; FURANO2 + HO2 = 0.6*OP2 + 0.4*FURANONE + 0.4*HO + 0.32*HO2 + 0.08*MO2 # 3.75E-13 @ -980.; FURANONE + HO = 0.65*KET + 0.31*GLY + 0.66*HO2 + 0.34*MO2 + 0.43*CO + 0.04*ASOATJ # 4.40E-11; FURAN + O3 = 0.02*HO + ALD # 3.43E-17; FURAN + NO3 = NO2 + 0.8*DCB1 + 0.2*DCB3 # 8.99E-12; ! PROG based on Coggon et al. and MCM http://mcm.york.ac.uk/browse.htt?species=PROPGLY PROG + HO = 0.613*HKET + 0.387*ALD + HO2 #1.20E-11; ! Sesquiterpenes based on MCM b-caryophyllene with autoxidation ! added to O3 channel following Richters et al. 2016 ES&T SESQ + NO3 = SESQNRO2 # 1.9E-11; SESQNRO2 + HO2 = VROCP0OXY4 # 2.84E-13 @ -1300.0; SESQNRO2 + NO = VROCP3OXY2 + 2.0*NO2 # 2.70E-12 @ -360.0; SESQNRO2 + NO3 = VROCP3OXY2 + 2.0*NO2 # 2.3E-12; SESQ + O3 = 0.982*VROCP3OXY2 + 0.018*VROCN2OXY2 # 1.2E-14; SESQ + HO = SESQRO2 # 1.97E-10; SESQRO2 + HO2 = VROCP0OXY2 # 2.84E-13 @ -1300.0; SESQRO2 + NO3 = VROCP3OXY2 # 2.3E-12; SESQRO2 + NO = 0.247*VROCP1OXY3 + 0.753*VROCP3OXY2 + 0.753*NO2 # 2.70E-12 @ -360.0; ! GLY and MGLY uptake GLY = AGLYJ # 1.0~; MGLY = AGLYJ # 1.0~; ! heteorogeneous reactions from hetchem and poaaging routines version 5.0.2 N2O5 = 2.0*HNO3 # 1.0~; NO2 = 0.5*HONO + 0.5*HNO3 # 1.0~; ! Simplified ozone loss from oceanic halogens excluding chlorine O3 = %H # 6.7006E-11@-10.7435 & 3.4153E-08@0.6713 & 2.0E-6; IEPOX = IEPOXP # 1.0~; IEPOXP = AISO3NOSJ # 1.0~; IEPOXP + ASO4J = AISO3OSJ # 1.0~; ! IEPOX = AISO3J # 1.0~; ! ROCALK chemistry based on GECKO (Lannuque et al. 2018 ACP) ! with autoxidation from Praske et al. 2018 PNAS ! HO not regenerated due to actual radical chemistry VROCP6ALK + HO = 1.0000 * VROCP6ALKP # 1.53e-11; VROCP5ALK + HO = 1.0000 * VROCP5ALKP # 1.68e-11; VROCP4ALK + HO = 1.0000 * VROCP4ALKP # 2.24e-11; VROCP3ALK + HO = 1.0000 * VROCP3ALKP # 2.67e-11; VROCP2ALK + HO = 1.0000 * VROCP2ALKP # 3.09e-11; VROCP1ALK + HO = 1.0000 * VROCP1ALKP # 3.38e-11; HC10 + HO = 1.0000 * HC10P # 1.10e-11; ! RO+NO updated to MCM values to include T dep VROCP6ALKP + NO = 0.7200 * VROCP6ALKP2 + 0.2800 * VROCP4OXY2 + 0.7200 * NO2 # 2.7e-12 @ -360.; VROCP5ALKP + NO = 0.7200 * VROCP5ALKP2 + 0.2800 * VROCP3OXY2 + 0.7200 * NO2 # 2.7e-12 @ -360.; VROCP4ALKP + NO = 0.7200 * VROCP4ALKP2 + 0.2800 * VROCP2OXY2 + 0.7200 * NO2 # 2.7e-12 @ -360.; VROCP3ALKP + NO = 0.7200 * VROCP3ALKP2 + 0.2800 * VROCP1OXY1 + 0.7200 * NO2 # 2.7e-12 @ -360.; VROCP2ALKP + NO = 0.7200 * VROCP2ALKP2 + 0.2800 * VROCP0OXY2 + 0.7200 * NO2 # 2.7e-12 @ -360.; VROCP1ALKP + NO = 0.7200 * VROCP1ALKP2 + 0.2800 * VROCN1OXY1 + 0.7200 * NO2 # 2.7e-12 @ -360.; HC10P + NO = 0.7400 * HC10P2 + 0.2600 * ONIT + 0.7400 * NO2 # 2.7E-12 @ -360.; VROCP6ALKP + NO3 = 1.0000 * VROCP6ALKP2 + 1.0000 * NO2 # 2.30e-12; VROCP5ALKP + NO3 = 1.0000 * VROCP5ALKP2 + 1.0000 * NO2 # 2.30e-12; VROCP4ALKP + NO3 = 1.0000 * VROCP4ALKP2 + 1.0000 * NO2 # 2.30e-12; VROCP3ALKP + NO3 = 1.0000 * VROCP3ALKP2 + 1.0000 * NO2 # 2.30e-12; VROCP2ALKP + NO3 = 1.0000 * VROCP2ALKP2 + 1.0000 * NO2 # 2.30e-12; VROCP1ALKP + NO3 = 1.0000 * VROCP1ALKP2 + 1.0000 * NO2 # 2.30e-12; HC10P + NO3 = 1.0000 * HC10P2 + 1.0000 * NO2 # 2.30e-12; VROCP6ALKP + HO2 = 1.0000 * VROCP3OXY2 # 2.17e-11; VROCP5ALKP + HO2 = 1.0000 * VROCP2OXY2 # 2.20e-11; VROCP4ALKP + HO2 = 1.0000 * VROCP1OXY1 # 2.25e-11; VROCP3ALKP + HO2 = 1.0000 * VROCP0OXY2 # 2.26e-11; VROCP2ALKP + HO2 = 1.0000 * VROCN1OXY1 # 2.27e-11; VROCP1ALKP + HO2 = 1.0000 * VROCN2OXY2 # 2.27e-11; HC10P + HO2 = 1.0000 * OP2 # 2.66e-13 @ -1300.; VROCP6ALKP2 = 1.0000 * HO2 + 1.0000 * VROCP3OXY2 # 1.88e-1; VROCP5ALKP2 = 1.0000 * HO2 + 1.0000 * VROCP2OXY2 # 1.88e-1; VROCP4ALKP2 = 1.0000 * HO2 + 1.0000 * VROCP1OXY1 # 1.88e-1; VROCP3ALKP2 = 1.0000 * HO2 + 1.0000 * VROCP0OXY2 # 1.88e-1; VROCP2ALKP2 = 1.0000 * HO2 + 1.0000 * VROCN1OXY1 # 1.88e-1; VROCP1ALKP2 = 1.0000 * HO2 + 1.0000 * VROCN2OXY2 # 1.88e-1; HC10P2 = 1.0000 * HO2 + 1.0000 * VROCP4OXY2 # 1.88e-1; ! RO2+NO,NO3 products updated to assume alkoxy radical proceeds ! entirely through ketone channel (same as MCM) VROCP6ALKP2 + NO = 0.1400 * VROCP2OXY2 + 0.8600 * NO2 + 0.8600 * VROCP3OXY2 + 0.8600 * HO2 # 2.7E-12 @ -360.; VROCP5ALKP2 + NO = 0.1400 * VROCP1OXY3 + 0.8600 * NO2 + 0.8600 * VROCP2OXY2 + 0.8600 * HO2 # 2.7E-12 @ -360.; VROCP4ALKP2 + NO = 0.1400 * VROCP0OXY2 + 0.8600 * NO2 + 0.8600 * VROCP1OXY1 + 0.8600 * HO2 # 2.7E-12 @ -360.; VROCP3ALKP2 + NO = 0.1400 * VROCN1OXY1 + 0.8600 * NO2 + 0.8600 * VROCP0OXY2 + 0.8600 * HO2 # 2.7E-12 @ -360.; VROCP2ALKP2 + NO = 0.1400 * VROCN2OXY2 + 0.8600 * NO2 + 0.8600 * VROCN1OXY1 + 0.8600 * HO2 # 2.7E-12 @ -360.; VROCP1ALKP2 + NO = 0.1400 * VROCN2OXY2 + 0.8600 * NO2 + 0.8600 * VROCN2OXY2 + 0.8600 * HO2 # 2.7E-12 @ -360.; HC10P2 + NO = 0.1200 * ONIT + 0.8800 * NO2 + 0.8800 * KET + 0.8800 * HO2 # 2.7E-12 @ -360.; VROCP6ALKP2 + NO3 = 1.0000 * NO2 + 1.0000 * VROCP3OXY2 + 1.0000 * HO2 # 2.30e-12; VROCP5ALKP2 + NO3 = 1.0000 * NO2 + 1.0000 * VROCP2OXY2 + 1.0000 * HO2 # 2.30e-12; VROCP4ALKP2 + NO3 = 1.0000 * NO2 + 1.0000 * VROCP1OXY1 + 1.0000 * HO2 # 2.30e-12; VROCP3ALKP2 + NO3 = 1.0000 * NO2 + 1.0000 * VROCP0OXY2 + 1.0000 * HO2 # 2.30e-12; VROCP2ALKP2 + NO3 = 1.0000 * NO2 + 1.0000 * VROCN1OXY1 + 1.0000 * HO2 # 2.30e-12; VROCP1ALKP2 + NO3 = 1.0000 * NO2 + 1.0000 * VROCN2OXY2 + 1.0000 * HO2 # 2.30e-12; HC10P2 + NO3 = 1.0000 * NO2 + 1.0000 * KET + 1.0000 * HO2 # 2.30e-12; VROCP6ALKP2 + HO2 = 1.0000 * VROCP1OXY3 # 2.17e-11; VROCP5ALKP2 + HO2 = 1.0000 * VROCP0OXY2 # 2.20e-11; VROCP4ALKP2 + HO2 = 1.0000 * VROCN1OXY1 # 2.25e-11; VROCP3ALKP2 + HO2 = 1.0000 * VROCN2OXY2 # 2.26e-11; VROCP2ALKP2 + HO2 = 1.0000 * VROCN2OXY2 # 2.27e-11; VROCP1ALKP2 + HO2 = 1.0000 * VROCN2OXY2 # 2.27e-11; HC10P2 + HO2 = 1.0000 * VROCP2OXY2 # 2.66e-13 @ -1300.; ! IVOC aromatic oxidation following MCM with autoxidation ! added to bicyclic RO2 channel. Epoxide channel eliminated ! and nitrate yield reduced following Xu et al. JPCA 2020. ! RO2+RO2 rates from RACM2 aromatic RO2s ! ROCP6ARO VROCP6ARO + HO = 0.8400*VROCP6AROP + 0.1600*HO2 + 0.1600*VROCP4OXY2 # 1.81E-11; VROCP6AROP + HO2 = 0.0595*VROCP4OXY2 + 0.9048*VROCP1OXY3 + 0.0357*VROCN2OXY4 # 2.91E-13 @ -1300.; VROCP6AROP + NO = 0.0001*VROCP4OXY2 + 0.0018*VROCP2OXY2 + 0.0001*VROCN1OXY3 + 0.9980*NO2 + 0.9980*HO2 + 0.0594*BALD + 0.4693*GLY + 0.4693*MGLY + 0.4693*FURANONE + 0.4693*DCB2 # 2.7E-12 @ -360.; VROCP6AROP + NO3 = 1.0000*NO2 + 0.9405*HO2 + 0.0595*BALD + 0.4702*GLY + 0.4702*MGLY + 0.4702*FURANONE + 0.4702*DCB2 # 2.3E-12; VROCP6AROP + MO2 = 0.6800*HCHO + 1.3105*HO2 + 0.3200*MOH + 0.0595*BALD + 0.4702*GLY + 0.4702*MGLY + 0.4702*FURANONE + 0.4702*DCB2 # 3.56E-14 @ -708.; VROCP6AROP + ACO3 = 0.7000*MO2 + 0.9405*HO2 + 0.3000*ORA2 + 0.0595*BALD + 0.4702*GLY + 0.4702*MGLY + 0.4702*FURANONE + 0.4702*DCB2 # 7.4E-13 @ -765.; ! ROCP5ARO VROCP5ARO + HO = 0.8400*VROCP5AROP + 0.1600*HO2 + 0.1600*VROCP3OXY2 # 1.81E-11; VROCP5AROP + HO2 = 0.0595*VROCP3OXY2 + 0.9048*VROCP0OXY2 + 0.0357*VROCN2OXY4 # 2.91E-13 @ -1300.; VROCP5AROP + NO = 0.0001*VROCP3OXY2 + 0.0018*VROCP1OXY3 + 0.0001*VROCN2OXY4 + 0.9980*NO2 + 0.9980*HO2 + 0.0594*VROCP4OXY2 + 0.4693*GLY + 0.4693*MGLY + 0.4693*FURANONE + 0.4693*DCB2 # 2.7E-12 @ -360.; VROCP5AROP + NO3 = 1.0000*NO2 + 0.9405*HO2 + 0.0595*VROCP4OXY2 + 0.4702*GLY + 0.4702*MGLY + 0.4702*FURANONE + 0.4702*DCB2 # 2.3E-12; VROCP5AROP + MO2 = 0.6800*HCHO + 1.3105*HO2 + 0.3200*MOH + 0.0595*VROCP4OXY2 + 0.4702*GLY + 0.4702*MGLY + 0.4702*FURANONE + 0.4702*DCB2 # 3.56E-14 @ -708.; VROCP5AROP + ACO3 = 0.7000*MO2 + 0.9405*HO2 + 0.3000*ORA2 + 0.0595*VROCP4OXY2 + 0.4702*GLY + 0.4702*MGLY + 0.4702*FURANONE + 0.4702*DCB2 # 7.4E-13 @ -765.; ! NAPH NAPH + HO = 0.8400*NAPHP + 0.1600*HO2 + 0.1600*VROCP3OXY2 # 2.31E-11; NAPHP + HO2 = 0.0595*VROCP3OXY2 + 0.9048*VROCP1OXY3 + 0.0357*VROCN2OXY8 # 2.91E-13 @ -1300.; NAPHP + NO = 0.0001*VROCP4OXY2 + 0.0018*VROCP2OXY2 + 0.0001*VROCN2OXY8 + 0.9980*NO2 + 0.9980*HO2 + 0.0594*VROCP4OXY2 + 0.4693*GLY + 0.4693*MGLY + 0.4693*FURANONE + 0.4693*DCB2 # 2.7E-12 @ -360.; NAPHP + NO3 = 1.0000*NO2 + 0.9405*HO2 + 0.0595*VROCP4OXY2 + 0.4702*GLY + 0.4702*MGLY + 0.4702*FURANONE + 0.4702*DCB2 # 2.3E-12; NAPHP + MO2 = 0.6800*HCHO + 1.3105*HO2 + 0.3200*MOH + 0.0595*VROCP4OXY2 + 0.4702*GLY + 0.4702*MGLY + 0.4702*FURANONE + 0.4702*DCB2 # 3.56E-14 @ -708.; NAPHP + ACO3 = 0.7000*MO2 + 0.9405*HO2 + 0.3000*ORA2 + 0.0595*VROCP4OXY2 + 0.4702*GLY + 0.4702*MGLY + 0.4702*FURANONE + 0.4702*DCB2 # 7.4E-13 @ -765.; ! Multigenerational oxidation of LVOCs and SVOCs ! Aging of ROCOXY with explicit low MW species VROCN2OXY8 + HO = HO + 0.0854 * VROCN2OXY8 + 0.2581 * DCB1 + 0.2581 * MEK + 0.2581 * ACD + 0.2581 * ALD + 0.2581 * MO2 + 0.2581 * ETHP + 0.2581 * HC3P + 0.2581 * MEKP # 5.90e-11; VROCN2OXY4 + HO = HO + 0.4640 * VROCN2OXY8 + 0.1977 * VROCN2OXY4 + 0.0121 * VROCN1OXY6 + 0.0152 * VROCN1OXY3 + 0.0624 * VROCP0OXY4 + 0.0388 * VROCP1OXY3 + 0.0491 * VROCP2OXY2 + 0.0398 * VROCP3OXY2 + 0.0183 * VROCP4OXY2 + 0.0308 * OP3 + 0.0040 * OP2 + 0.0794 * DCB1 + 0.0794 * MEK + 0.0794 * KET + 0.0794 * ACD + 0.0794 * ALD + 0.0794 * MO2 + 0.0794 * ETHP + 0.0794 * HC3P + 0.0794 * MEKP + 0.0794 * HC5P + 0.0794 * KETP # 6.07e-11; VROCN2OXY2 + HO = HO + 0.1041 * VROCN2OXY8 + 0.5638 * VROCN2OXY4 + 0.2141 * VROCN2OXY2 + 0.0153 * VROCN1OXY6 + 0.0298 * VROCN1OXY3 + 0.0096 * VROCN1OXY1 + 0.0189 * VROCP0OXY4 + 0.0456 * VROCP0OXY2 + 0.0314 * VROCP1OXY3 + 0.0199 * VROCP1OXY1 + 0.0459 * VROCP2OXY2 + 0.0452 * VROCP3OXY2 + 0.0455 * VROCP4OXY2 + 0.0325 * VROCP5OXY1 + 0.0369 * VROCP6OXY1 + 0.0026 * OP3 + 0.0390 * DCB1 + 0.0390 * HKET + 0.0390 * MEK + 0.0390 * ACD + 0.0390 * ALD + 0.0390 * MO2 + 0.0390 * ETHP + 0.0390 * HC3P + 0.0390 * MEKP + 0.0925 * HC5P # 5.54e-11; VROCN1OXY6 + HO = HO + 0.2036 * VROCN2OXY8 + 0.0071 * VROCN2OXY4 + 0.1840 * DCB1 + 0.1840 * MEK + 0.1840 * KET + 0.1840 * ACD + 0.1840 * ALD + 0.1840 * MO2 + 0.1840 * ETHP + 0.1840 * HC3P + 0.1840 * MEKP + 0.1840 * HC5P # 5.63e-11; VROCN1OXY3 + HO = HO + 0.2792 * VROCN2OXY8 + 0.4025 * VROCN2OXY4 + 0.0088 * VROCN2OXY2 + 0.0319 * VROCN1OXY6 + 0.0076 * VROCN1OXY3 + 0.0194 * VROCP0OXY4 + 0.0104 * VROCP0OXY2 + 0.0510 * VROCP1OXY3 + 0.0075 * VROCP1OXY1 + 0.0512 * VROCP2OXY2 + 0.0462 * VROCP3OXY2 + 0.0512 * VROCP4OXY2 + 0.0138 * VROCP5OXY1 + 0.0135 * OP2 + 0.0646 * DCB1 + 0.0646 * HKET + 0.0646 * MEK + 0.0646 * ACD + 0.0646 * ALD + 0.0646 * MO2 + 0.0646 * ETHP + 0.0646 * HC3P + 0.0646 * MEKP + 0.1753 * HC5P # 5.46e-11; VROCN1OXY1 + HO = HO + 0.0074 * VROCN2OXY8 + 0.1190 * VROCN2OXY4 + 0.7261 * VROCN2OXY2 + 0.0122 * VROCN1OXY6 + 0.0305 * VROCN1OXY3 + 0.0070 * VROCN1OXY1 + 0.0291 * VROCP0OXY4 + 0.0454 * VROCP0OXY2 + 0.0234 * VROCP1OXY3 + 0.0352 * VROCP1OXY1 + 0.0624 * VROCP2OXY2 + 0.0518 * VROCP3OXY2 + 0.0509 * VROCP4OXY2 + 0.0347 * VROCP5OXY1 + 0.0748 * VROCP6OXY1 + 0.0163 * OP3 + 0.0062 * OP2 + 0.0244 * DCB1 + 0.0244 * HKET + 0.0244 * MEK + 0.0244 * ACD + 0.0244 * ALD + 0.0244 * MO2 + 0.0244 * ETHP + 0.0244 * HC3P + 0.0244 * MEKP + 0.0537 * HC5P # 4.50e-11; VROCP0OXY4 + HO = HO + 0.2822 * VROCN2OXY8 + 0.1165 * VROCN2OXY4 + 0.0320 * VROCN1OXY6 + 0.0183 * VROCN1OXY3 + 0.0011 * VROCP0OXY4 + 0.0660 * VROCP2OXY2 + 0.0535 * VROCP3OXY2 + 0.0246 * VROCP4OXY2 + 0.0054 * OP2 + 0.1068 * DCB1 + 0.1068 * MEK + 0.1068 * KET + 0.1068 * ACD + 0.1068 * ALD + 0.1068 * MO2 + 0.1068 * ETHP + 0.1068 * HC3P + 0.1068 * MEKP + 0.1068 * HC5P + 0.1068 * KETP # 5.17e-11; VROCP0OXY2 + HO = HO + 0.0659 * VROCN2OXY8 + 0.4579 * VROCN2OXY4 + 0.1156 * VROCN2OXY2 + 0.0325 * VROCN1OXY6 + 0.0657 * VROCN1OXY3 + 0.0046 * VROCN1OXY1 + 0.0307 * VROCP0OXY4 + 0.0024 * VROCP0OXY2 + 0.0395 * VROCP1OXY3 + 0.0215 * VROCP1OXY1 + 0.0539 * VROCP2OXY2 + 0.0516 * VROCP3OXY2 + 0.0519 * VROCP4OXY2 + 0.0371 * VROCP5OXY1 + 0.0421 * VROCP6OXY1 + 0.0105 * OP3 + 0.0445 * DCB1 + 0.0445 * HKET + 0.0445 * MEK + 0.0445 * ACD + 0.0445 * ALD + 0.0445 * MO2 + 0.0445 * ETHP + 0.0445 * HC3P + 0.0445 * MEKP + 0.1055 * HC5P # 4.73e-11; VROCP1OXY3 + HO = HO + 0.1778 * VROCN2OXY8 + 0.1924 * VROCN2OXY4 + 0.0004 * VROCN2OXY2 + 0.0740 * VROCN1OXY6 + 0.0452 * VROCN1OXY3 + 0.0631 * VROCP0OXY4 + 0.0007 * VROCP0OXY2 + 0.0006 * VROCP1OXY3 + 0.0227 * VROCP2OXY2 + 0.0585 * VROCP3OXY2 + 0.0649 * VROCP4OXY2 + 0.0174 * VROCP5OXY1 + 0.0154 * OP3 + 0.0170 * OP2 + 0.0818 * DCB1 + 0.0818 * HKET + 0.0818 * MEK + 0.0818 * ACD + 0.0818 * ALD + 0.0818 * MO2 + 0.0818 * ETHP + 0.0818 * HC3P + 0.0818 * MEKP + 0.2220 * HC5P # 4.60e-11; VROCP1OXY1 + HO = HO + 0.0023 * VROCN2OXY8 + 0.1340 * VROCN2OXY4 + 0.3349 * VROCN2OXY2 + 0.0080 * VROCN1OXY6 + 0.1193 * VROCN1OXY3 + 0.0758 * VROCN1OXY1 + 0.0292 * VROCP0OXY4 + 0.0766 * VROCP0OXY2 + 0.0277 * VROCP1OXY3 + 0.0118 * VROCP1OXY1 + 0.0651 * VROCP2OXY2 + 0.0709 * VROCP3OXY2 + 0.0668 * VROCP4OXY2 + 0.0423 * VROCP5OXY1 + 0.0911 * VROCP6OXY1 + 0.0066 * OP3 + 0.0025 * OP2 + 0.0297 * DCB1 + 0.0297 * HKET + 0.0297 * MEK + 0.0297 * ACD + 0.0297 * ALD + 0.0297 * MO2 + 0.0297 * ETHP + 0.0297 * HC3P + 0.0297 * MEKP + 0.0654 * HC5P # 3.80e-11; VROCP2OXY2 + HO = HO + 0.0445 * VROCN2OXY8 + 0.1726 * VROCN2OXY4 + 0.0104 * VROCN2OXY2 + 0.0513 * VROCN1OXY6 + 0.1118 * VROCN1OXY3 + 0.0013 * VROCN1OXY1 + 0.1337 * VROCP0OXY4 + 0.0403 * VROCP0OXY2 + 0.0511 * VROCP1OXY3 + 0.0068 * VROCP1OXY1 + 0.0236 * VROCP2OXY2 + 0.0293 * VROCP3OXY2 + 0.0733 * VROCP4OXY2 + 0.0523 * VROCP5OXY1 + 0.0595 * VROCP6OXY1 + 0.0041 * OP3 + 0.0023 * OP2 + 0.0628 * DCB1 + 0.0628 * HKET + 0.0628 * MEK + 0.0628 * ACD + 0.0628 * ALD + 0.0628 * MO2 + 0.0628 * ETHP + 0.0628 * HC3P + 0.0628 * MEKP + 0.1489 * HC5P # 3.93e-11; VROCP3OXY2 + HO = HO + 0.0317 * VROCN2OXY8 + 0.0765 * VROCN2OXY4 + 0.0009 * VROCN2OXY2 + 0.0526 * VROCN1OXY6 + 0.0489 * VROCN1OXY3 + 0.1550 * VROCP0OXY4 + 0.0155 * VROCP0OXY2 + 0.1051 * VROCP1OXY3 + 0.0013 * VROCP1OXY1 + 0.0535 * VROCP2OXY2 + 0.0086 * VROCP3OXY2 + 0.0426 * VROCP4OXY2 + 0.0582 * VROCP5OXY1 + 0.0661 * VROCP6OXY1 + 0.0506 * OP3 + 0.0114 * OP2 + 0.0698 * DCB1 + 0.0698 * HKET + 0.0698 * MEK + 0.0698 * ACD + 0.0698 * ALD + 0.0698 * MO2 + 0.0698 * ETHP + 0.0698 * HC3P + 0.0698 * MEKP + 0.1656 * HC5P # 3.52e-11; VROCP4OXY2 + HO = HO + 0.0117 * VROCN2OXY8 + 0.0167 * VROCN2OXY4 + 0.0480 * VROCN1OXY6 + 0.0246 * VROCN1OXY3 + 0.0881 * VROCP0OXY4 + 0.0916 * VROCP1OXY3 + 0.0073 * VROCP1OXY1 + 0.0972 * VROCP2OXY2 + 0.0456 * VROCP3OXY2 + 0.0024 * VROCP4OXY2 + 0.0479 * VROCP5OXY1 + 0.0745 * VROCP6OXY1 + 0.0607 * OP3 + 0.0155 * OP2 + 0.0786 * DCB1 + 0.0786 * HKET + 0.0786 * MEK + 0.0786 * ACD + 0.0786 * ALD + 0.0786 * MO2 + 0.0786 * ETHP + 0.0786 * HC3P + 0.0786 * MEKP + 0.1730 * HC5P # 3.12e-11; VROCP5OXY1 + HO = HO + 0.0103 * VROCN2OXY4 + 0.0006 * VROCN2OXY2 + 0.0090 * VROCN1OXY6 + 0.0146 * VROCN1OXY3 + 0.0702 * VROCP0OXY4 + 0.0153 * VROCP0OXY2 + 0.1038 * VROCP1OXY3 + 0.0031 * VROCP1OXY1 + 0.1650 * VROCP2OXY2 + 0.1566 * VROCP3OXY2 + 0.0724 * VROCP4OXY2 + 0.0062 * VROCP5OXY1 + 0.1398 * VROCP6OXY1 + 0.0216 * OP3 + 0.0384 * OP2 + 0.0526 * DCB1 + 0.0526 * HKET + 0.0526 * MEK + 0.0526 * ACD + 0.0526 * ALD + 0.0526 * MO2 + 0.0526 * ETHP + 0.0526 * HC3P + 0.0526 * MEKP + 0.1280 * HC5P # 2.40e-11; VROCP6OXY1 + HO = HO + 0.0061 * VROCN1OXY6 + 0.0049 * VROCN1OXY3 + 0.0224 * VROCP0OXY4 + 0.0503 * VROCP1OXY3 + 0.0022 * VROCP1OXY1 + 0.0879 * VROCP2OXY2 + 0.1384 * VROCP3OXY2 + 0.1463 * VROCP4OXY2 + 0.0432 * VROCP5OXY1 + 0.0957 * VROCP6OXY1 + 0.0316 * OP3 + 0.0585 * OP2 + 0.0571 * DCB1 + 0.0571 * HKET + 0.0571 * MEK + 0.0571 * ACD + 0.0571 * ALD + 0.0571 * MO2 + 0.0571 * ETHP + 0.0571 * HC3P + 0.0571 * MEKP + 0.1544 * HC5P # 2.05e-11; OP3 + HO = HO + 0.1188 * VROCN2OXY8 + 0.0008 * VROCN2OXY4 + 0.0390 * VROCN1OXY6 + 0.0114 * VROCP0OXY4 + 0.2266 * DCB1 + 0.2266 * MEK + 0.2266 * ACD + 0.2266 * ALD + 0.2266 * MO2 + 0.2266 * ETHP + 0.2266 * HC3P + 0.2266 * MEKP # 4.69e-11; END MECH CONSTANTS ATM_AIR = 1.0E+06 ATM_H2 = 0.56 ATM_N2 = 0.7808E+06 ATM_O2 = 0.2095E+06 ATM_CH4 = 1.85 END CONSTANTS