************************************************************************ * This file gives the isoprene soa parameterization reactions * * that are pasted into the chemical scheme given as output. * * Created by CMV based on the parameterization from * * Marais, E. A., Jacob, D. J., Jimenez, J. L., Campuzano-Jost, P., * * Day, D. A., Hu, W., … McNeill, V. F. (2016). Aqueous-phase * * mechanism for secondary organic aerosol formation from isoprene: * * application to the southeast United States and co-benefit of SO2 * * emission controls. * * Atmospheric Chemistry and Physics, 16(3), 1603–1618. * * https://doi.org/10.5194/acp-16-1603-2016 * * For use with spakkextra4.f * ************************************************************************ * ! WARNING ! will only work if isoprene is included as a precursor * * with full oxidation (5 generations?) * * These two species * TETROL CH3C(OH)(CH2(OH))CH(OH)CH2(OH) OOOO * OSULFA CH3C(OH)(CH2(OH))CH(OH)CH2(OSO3) SOOO * ONITRA #CH3C(OH)(CH2(OH))CH(OH)CH2(ONO2) NOOO * need to be added to the dictionnary * * and the species list in the mechanism (with both A and G versions) * * after generation. Need to interpret the mechanism again afterward * * * * -------------------- * * Format of the file : * * -------------------- * * * * - END OF FILE : * * set by the keyword END * * * * - COMMENT LINE : * * must be given using a "*" has first character * * * * - THERMAL REACTION : * * The format for simple thermal reaction is : * * reactants => products : A n E ; * * with the rate constant being k = A*(T)^n*exp(-E/T) * * The unit system is : * * A : molecule - cm3 - s * * n : dimensionless * * E : Kelvin (E=Ea/R) * * * * - FALL OFF REACTION * * FALL OFF REACTION ARE GIVEN WITH THE KEYWORD "(+M)" * * The format for the fall off reaction is : * * reactants (+M)=> products (+M): a1 a2 a3 a4 ; * * B m E (parameter for k0) * * B m E (parameter for kinfinite) * * with : k0 = B*(T/300)^m*exp(-E/T) and a similar expression * * for Kinfinite. The rate constant is computed according * * to the Troe expression : * * k= [k0[M]/(1+k0[M]/kinf)] * F ^ {1/[1+[log(k0[M]/kinf)]^2]}* * Various expression for F can be set, depending on the value * * of a2 and a4 : * * - IF (a2 equal 0) THEN F=a1 * * - IF (a2 not equal 0) and (a4 not equal 0) THEN * * F=(1-a1)*exp(-T/a2) + a1*exp(-T/a3) + exp(-a4/T) * * - IF (a2 not equal 0) and (a4 equal 0) THEN * * F=(1-a1)*exp(-T/a2) + a1*exp(-T/a3) * * * * - REACTIONS WITH SPECIAL REACTION RATE * * THESE REACTIONS ARE GIVEN WITH THE KEYWORD "EXTRA" and are * * typically used for reactions involving a reactant not * * set by the system of ODE (exemple O2, H2O) or when the * * reaction has a particular expression rate * * The format for these reactions is : * * reactants + EXTRA => products : A n E ; * * ii : xx1 xx2 xx3 ... ; * * A, n, E : have the same meaning than thermal reaction * * ii : is a label (for ex. label 100 is used for O2 reactions) * * xx1, xx2, ... : is optional additionnal information (numbers) * * * * - PHOTOLYTIC REACTIONS * * THESE REACTIONS ARE GIVEN WITH THE KEYWORD "HV" * * The format is : * * reactants +HV => products : jj kk * * jj : is a label (allow to find the corresponding J values) * * labels correspond to TUV labels where applicable * * kk : multiplicating factor * ************************************************************************ * heterogeneous uptake of isoprene products to make SOA * * IEPOX , MEPOX acid catalysed formation of aqSOA products * No MEPOX in our mcm mechanism GIEPOXA + EXTRA => ATETROL : 1.00 0. 0. ; 711 : 0.1 3.3e7 3.6e-2 1.0; GIEPOXA + EXTRA => AOSULFA : 1.00 0. 0. ; 712 : 0.1 3.3e7 7.3e-4 1.0; GIEPOXA + EXTRA => AOSULFA : 1.00 0. 0. ; 713 : 0.1 3.3e7 2.0e-4 1.0; GIEPOXA + EXTRA => AONITRA : 1.00 0. 0. ; 714 : 0.1 3.3e7 2.0e-4 1.0; GIEPOXB + EXTRA => ATETROL : 1.00 0. 0. ; 711 : 0.1 3.3e7 3.6e-2 1.0; GIEPOXB + EXTRA => AOSULFA : 1.00 0. 0. ; 712 : 0.1 3.3e7 7.3e-4 1.0; GIEPOXB + EXTRA => AOSULFA : 1.00 0. 0. ; 713 : 0.1 3.3e7 2.0e-4 1.0; GIEPOXB + EXTRA => AONITRA : 1.00 0. 0. ; 714 : 0.1 3.3e7 2.0e-4 1.0; GIEPOXC + EXTRA => ATETROL : 1.00 0. 0. ; 711 : 0.1 3.3e7 3.6e-2 1.0; GIEPOXC + EXTRA => AOSULFA : 1.00 0. 0. ; 712 : 0.1 3.3e7 7.3e-4 1.0; GIEPOXC + EXTRA => AOSULFA : 1.00 0. 0. ; 713 : 0.1 3.3e7 2.0e-4 1.0; GIEPOXC + EXTRA => AONITRA : 1.00 0. 0. ; 714 : 0.1 3.3e7 2.0e-4 1.0; *GMEPOX + EXTRA => AMEPOX : 1.00 0. 0. ; * 701 : 0.1 3.3e7 3.6e-2 2.0e-4 7.3e-4 0.033; * ISOPN and DHDN hydrolysis * distinguish beta and delta ISOPNO3 GISOPN1 + EXTRA => AISOPN1 : 1.00 0. 0. ; 702 : 0.1 3.3e5 1.6e-5 ; GISOPN2 + EXTRA => AISOPN2 : 1.00 0. 0. ; 702 : 0.1 3.3e5 6.8e-3 ; GISOPN3 + EXTRA => AISOPN3 : 1.00 0. 0. ; 702 : 0.1 3.3e5 1.6e-5 ; GISOPN4 + EXTRA => AISOPN2 : 1.00 0. 0. ; 702 : 0.1 3.3e5 6.8e-3 ; GISOPN5 + EXTRA => AISOPN1 : 1.00 0. 0. ; 702 : 0.1 3.3e5 1.6e-5 ; GDHDN1 + EXTRA => ADHDN1 : 1.00 0. 0. ; 702 : 0.1 3.3e5 6.8e-3 ; GDHDN2 + EXTRA => ADHDN2 : 1.00 0. 0. ; 702 : 0.1 3.3e5 6.8e-3 ; * GLY and MGLY: gamma is directly constrained, but varies between day and night GGLYOX + EXTRA => AGLYOX : 1.00 0. 0. ; 704 : 2.9e-3 5e-6 ; GMGLYOX + EXTRA => AMGLYOX : 1.00 0. 0. ; 704 : 4.0e-8 6.9e-11 ; * ISOPOOH and NT-ISOPN: gamma directly constrained and constant GISPOO1 + EXTRA => AISPOO1 : 1.00 0. 0. ; 703 : 0.1 ; GISPOO2 + EXTRA => AISPOO2 : 1.00 0. 0. ; 703 : 0.1 ; GISPOO3 + EXTRA => AISPOO3 : 1.00 0. 0. ; 703 : 0.1 ; GISPOO4 + EXTRA => AISPOO4 : 1.00 0. 0. ; 703 : 0.1 ; GISPOO5 + EXTRA => AISPOO5 : 1.00 0. 0. ; 703 : 0.1 ; *GNTISPN + EXTRA => ANTISPN : 1.00 0. 0. ; * 703 : 0.1 ; *GC5LVOC + EXTRA => AC5LVOC : 1.00 0. 0. ; * 703 : 0.1 ; END ======================================================================= References : ------------ Marais, E. A., Jacob, D. J., Jimenez, J. L., Campuzano-Jost, P., Day, D. A., Hu, W., … McNeill, V. F. (2016). Aqueous-phase mechanism for secondary organic aerosol formation from isoprene: application to the southeast United States and co-benefit of SO2 emission controls. Atmospheric Chemistry and Physics, 16(3), 1603–1618. https://doi.org/10.5194/acp-16-1603-2016