Updating standard chemistry with JPL 10-6: Difference between revisions

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==Standard Chemistry==
==Standard Chemistry==
===For Considertation===
===For Consideration===
Below is a list of minor updates.  Note that E/R is entered following JPL format, so the sign is opposite of the GEOS-Chem format.
Below is a list of reactions that were updated in the JPL 10-6 document.  Note that the temperature sensitivity value, E/R, is entered following JPL format, so the sign is opposite of the GEOS-Chem format.
 
{| border="1" cellpadding="2"
|-
| width="500pt" |'''Description'''
| width="150pt" |'''A'''
| width="150pt" |'''E/R'''
|-
| HO2 + HO2 -> H2O2 + O2 || 3.0e–13 || -460
|-
| HO2 + HO2 + M -> H2O2 + O2 || 2.1e-33 || -920
|-
| HO2 + HO2 + H2O -> products || 5.4e–11 || 410
|-
| HO2 + NO -> NO2 + OH || 3.3e-12 || -270
|-
| ISOP + NO3 -> products || 3.3e-12 || 450
|-
| ISOP + OH -> products || 3.1e-11 || -350
|-
| ISOP + O3 -> products || 1e-14 || 1970
|-
| ALD2 + OH -> products || 4.63e-12 || -350
|-
| C2H6 + OH -> products || A=7.66e-12 || E/R = 1020
}
 
Perhaps we should consider adding O1D + H2 -> OH + H (A=1.2e-10).  This reaction could be used in the parametrization of O3 photolysis to 2 OH.  This reaction is included in Carbon Bond 05 and MOZART4.


===Species===
===Species===

Revision as of 19:08, 30 June 2011

This page is intended to incorporate the latest version of JPL chemical kinetics (June 15, 2011) into GC standard chemistry.

Standard Chemistry

For Consideration

Below is a list of reactions that were updated in the JPL 10-6 document. Note that the temperature sensitivity value, E/R, is entered following JPL format, so the sign is opposite of the GEOS-Chem format.

Description A E/R
HO2 + HO2 -> H2O2 + O2 3.0e–13 -460
HO2 + HO2 + M -> H2O2 + O2 2.1e-33 -920
HO2 + HO2 + H2O -> products 5.4e–11 410
HO2 + NO -> NO2 + OH 3.3e-12 -270
ISOP + NO3 -> products 3.3e-12 450
ISOP + OH -> products 3.1e-11 -350
ISOP + O3 -> products 1e-14 1970
ALD2 + OH -> products 4.63e-12 -350
C2H6 + OH -> products A=7.66e-12 E/R = 1020

}

Perhaps we should consider adding O1D + H2 -> OH + H (A=1.2e-10). This reaction could be used in the parametrization of O3 photolysis to 2 OH. This reaction is included in Carbon Bond 05 and MOZART4.

Species

Species Formula Note
A3O2 CH3CH2CH2OO primary RO2 from C3H8
ACET CH3C(O)CH3 acetone
ACTA CH3C(O)OH acetic acid
ALD2 CH3CHO acetaldehyde
ALK4 RH ≥C4 alkanes
ATO2 CH3C(O)CH2O2 RO2 from acetone
B3O2 CH3CH(OO)CH3 secondary RO2 from C3H8
C2H6 C2H6 ethane
C3H8 C3H8 propane
CH2O CH2O formaldehyde
CH4 CH4 methane
CO CO carbon monoxide
CO2 CO2 carbon dioxide
DRYDEP generic entry for dry dep
EMISSION generic entry to do emissions
EOH C2H5OH ethanol
ETO2 CH3CH2OO ethylperoxy radical
ETP CH3CH2OOH ethylhydroperoxide
GLYC HOCH2CHO glycoaldehyde (hydroxyacetaldehyde)
GLYX CHOCHO glyoxal
H2 H2 hydrogen atom
H2O H2O water vapor
H2O2 H2O2 hydrogen peroxide
HAC HOCH2C(O)CH3 hydroxyacetone
HCOOH HCOOH formic acid
HNO2 HONO nitrous acid
HNO3 HNO3 nitric acid
HNO4 HNO4 pernitric acid
HO2 HO2 hydroperoxyl radical
IALD HOCH2C(CH3)=CHCHO hydroxy carbonyl alkenes from isoprene
IAP HOCH2C(CH3)(OOH)CH(OH)CHO peroxide from IAO2
INO2 O2NOCH2C(OO)(CH3)CH=CH2 RO2 from ISOP+NO3
INPN O2NOCH2C(OOH)(CH3)CH=CH2 peroxide from INO2
ISN2 CH2=C(CH3)CH(ONO2)CH2OH isoprene nitrtate
ISNO3 RONO2 stable organic nitrate
ISNP HOCH2C(OOH)(CH3)CH(ONO2)CH2OH peroxide from ISOPNBO2 and ISOPNDO2
ISOP CH2=C(CH3)CH=CH2 isoprene
KO2 RO2 from >3 ketones RO2 from >3 ketones
M for three body reactions
MACR CH2=C(CH3)CHO methacrolein
MAN2 HOCH2C(ONO2)(CH3)CHO RO2 from MACR+NO3
MAO3 CH2=C(CH3)C(O)OO peroxyacyl from MVK and MACR
MAOP CH2=C(CH3)C(O)OOH peroxide from MAO3
MAP CH3C(O)OOH peroxyacetic acid
MCO3 CH3C(O)OO peroxyacetyl radical
MEK RC(O)R >3 ketones
MGLY CH3COCHO methylglyoxyal
MNO3 CH3ONO2 methylnitrate
MO2 CH3O2 methylperoxy radical
MOH CH3OH methanol
MP CH3OOH methylhydroperoxide
MRO2 HOCH2C(OO)(CH3)CHO RO2 from MACR+OH
MRP HOCH2C(OOH)(CH3)CHO peroxide from MRO2
MVK CH2=CHC(O)CH3 methylvinylketone
N2 N2 nitrogen
N2O N2O nitrous oxide
N2O5 N2O5 dinitrogen pentoxide
NH2 NH2 ammonia radical
NH3 NH3 ammonia
NO NO nitric oxide
NO2 NO2 nitrogen dioxide
NO3 NO3 nitrate radical
O O oxygen atom (3P)
O1D O1D oxygen atom (1D)
O2 O2 molecular oxygen
O2CH2OH O2CH2OH produced by CH2O+HO2
O3 O3 ozone
OH OH hydroxyl radical
PAN CH3C(O)OONO2 peroxyacetylnitrate
PMN CH2=C(CH3)C(O)OONO2 peroxymethacryloyl nitrate (MPAN)
PO2 HOCH2CH(OO)CH3 RO2 from isoprene
PP HOCH2CH(OOH)CH3 peroxide from PO2
PPN CH3CH2C(O)OONO2 peroxypropionylnitrate
PRN1 O2NOCH2CH(OO)CH3 RO2 from propene + NO3
PRPE C3H6 ≥C4 alkenes
PRPN O2NOCH2CH(OOH)CH3 peroxide from PRN1
R4N1 RO2 from R4N2 RO2 from R4N2
R4N2 RO2NO ≥C4 alkylnitrates
R4O2 RO2 from ALK4 RO2 from ALK4
R4P peroxide from R4O2 peroxide from R4O2
RA3P peroxide from A3O2 peroxide from A3O2
RB3P peroxide from B3O2 peroxide from B3O2
RCHO CH3CH2CHO >C2 aldehydes
RCO3 CH3CH2C(O)OO peroxypropionyl radical
RCOOH C2H5C(O)OH >C2 organic acids
RIO1 HOCH2C(OO)(CH3)CH=CHOH RO2 from isoprene oxidation products
RIO2 HOCH2C(OO)(CH3)CH=CH2 RO2 from isoprene
RIP HOCH2C(OOH)(CH3)CH=CH2 peroxide from RIO2
ROH C3H7OH >C2 alcohols
RP CH3CH2C(O)OOH peroxide from RCO3
VRO2 HOCH2CH(OO)C(O)CH3 RO2 from MVK+OH
VRP HOCH2CH(OOH)C(O)CH3 peroxide from VRO2
DMS (CH3)2S dimethylsulfide
SO2 SO2 sulfur dioxide
SO4 SO4 sulfate radical
MSA CH4SO3 methylsulfonic acid

Reactions

No Reaction Rate Constant Reference Note
1 NO + O3 = NO2 + O2 3.00E-12 exp(-1500/T) JPL06
2 O3+OH = HO2+O2 1.70E-12 exp(-940/T) JPL06
3 O3+HO2 = OH+2O2 1.00E-14 exp(-490/T) JPL06
4 O3+NO2 = O2+NO3 1.20E-13 exp(-2450/T) JPL06
5 O3+MO2 = CH2O+HO2+2O2 2.90E-16 exp(-1000/T) JPL06
6 OH+OH = H2O+O3 1.8E-12 JPL06 JMAO
7 OH+OH+M = H2O2 LPL: 6.9E-31(300/T); HPL: 2.60E-11; Fc:0.6 JPL06 JMAO
8 OH+HO2 = H2O + O2 4.80E-11 exp (250/T) JPL06 JMAO
9 OH+H2O2 = H2O + HO2 1.8E-12 JPL06 JMAO
10 HO2+NO = OH + NO2 3.50E-12 exp(250/T) JPL06
11 HO2+HO2 = H2O2 HO2+HO2+M=H2O2 K1=3.50E-13 exp(430/T); K2=1.70E-33 [M]exp(1000/T); K = (K1 + K2)*(1+1.4E-21*[H2O]*EXP(2200/T) JPL06 JMAO
12 OH+H2 = H2O + HO2 2.80E-12 exp(-1800/T) JPL06 JMAO
13 CO+OH = HOCO LPL: 5.9E-33(300/T)^1.4; HPL:1.1E-12(300/T)^-1.3; Fc:0.6 JPL06 JMAO(in calcrate.f) Ignore the intermediate species HOCO and use two 3-body reactions
HOCO + O2= HO2 + CO2 2.00E-12 JPL06
CO+OH=HO2+CO2 (different formula) LPL: 1.5E-13(300/T)^-0.6; HPL:2.10E9(300/T)^-6.1; Fc:0.6 JPL06
14 OH+ CH4 = MO2+H2O 2.45E-12exp(–1775/T) JPL06 JMAO:could also be 2.8E-14T^0.667 exp(–1575/T)
15 MO2+NO =CH2O+HO2+NO2 2.80E-12 exp(300/T) JPL06
16 MO2+HO2 = MP+O2 4.1E-13 exp(750/T) JPL06 JMAO
17 MO2+HO2 = CH2O + O2 N/A JPL06(P1-59,D35) JMAO:Not recommended in JPL06
18 MO2+MO2 =MOH+CH2O+O2 K1=9.5E-14 exp(390/T); K2=2.62E+1 exp(-1130/T); K=K1 / (1+K2) Tyndall 2001
19 MO2+MO2 = 2CH2O + 2HO2 K1=9.5E-14 exp(390/T); K2=4.00E-02exp(1130/T); K=K1 / (1+K2) Tyndall 2001
20 MP+OH = MO2+H2O 2.66E-12 exp(200/T) JPL06
21 MP+OH = CH2O+OH+H2O 1.14E-12 exp(200/T) JPL06
22 CH2O+OH = HCO +H2O 5.5E-12 exp(125/T) JPL06 JMAO(use the first rate)
HCO + O2 = CO + HO2 5.2E-12 JPL06
23 OH + NO2 + M = HONO2 LPL: 1.80E-30(300/T)^3; HPL:2.80E-11(300/T)^0; Fc:0.6 JPL06 JMAO: Ignore the HOONO channel for now.
OH + NO2 + M=HOONO LPL:9.10E-32(300/T)^3.9 ; HPL:4.20E-11(300/T)^0.5; Fc:0.6 JPL06
24 HNO3+OH = H2O+NO3 K0=2.41E-14 exp(460/T); K2=2.69E-17exp(2199/T); K3=6.51E-34exp(1335/T); K = K0 + K3[M] / (1 + K3[M]/K2) JPL06
25 NO+OH+M = HNO2+M LPL: 7.00E-31(300/T)^2.6; HPL: 3.60E-11(300/T)^0.1; Fc: 0.6 JPL06
26 HNO2+OH = H2O+NO2 1.80E-11 exp(-390/T) JPL06
27 HO2+NO2+M = HNO4+M LPL: 2.0E-31(300/T)^3.4; HPL:2.9E-12(300/T)^1.1; Fc= 0.6 JPL06 JMAO
28 HNO4+M = HO2+NO2 LPL: 9.52E-5(300/T)^3.4* exp(-10900/T); HPL:1.38E+15*(300/T)^1.1*exp(-10900/T); Fc=0.6 JPL06 JMAO:K=forward rxn/Keq; Keq=2.1E-27exp(10900/T);
29 HNO4+OH = H2O+NO2+O2 1.30E-12 exp(380/T) JPL06
30 NO+NO3=2NO2 1.50E-11 exp(170/T) JPL06
31 HO2+NO3 = OH+NO2+O2 3.50E-12 JPL06
32 OH+NO3 = HO2+NO2 2.20E-11 JPL06
33 NO2+NO3+M = N2O5+M LPL: 2.0E-30(300/T)^4.4; HPL:1.4E-12(300/T)^0.7; Fc=0.6 JPL06
34 N2O5+M = NO2+NO3 LPL: 7.4E-4(300/T)^4.4* exp(-11000/T); HPL:5.18E+14*(300/T)^0.7*exp(-11000/T); Fc=0.6 JPL06 JMAO :K=forwardrxn/ Keq; Keq = 2.70E-27exp(11000/T);
35 HCOOH+OH =H2O+CO2+HO2 4.00E-13 JPL06
36 MOH+OH = HO2+CH2O 2.9E-12 exp(-345/T) JPL06
37 NO2+NO3 = NO+NO2+O2 4.50E-14 exp(-1260/T) JPL06
38 NO3+CH2O = HNO3+HO2+CO 5.80E-16 JPL06
39 ALD2 + OH=H2O + 0.95 MCO3 + 0.05 CH2O + 0.05 CO + 0.05 HO2 4.4 E-12exp(365/T) IUPAC06 DBM (cannot find this reaction from JPL06)
40 ALD2+NO3 = HNO3+MCO3 1.40E-12 exp(-1900/T) JPL06 JMAO
41 MCO3+NO2+M = PAN LPL: 9.70E-29(300/T)^5.6; HPL:9.3E-12(300/T)^1.5; Fc: 0.6 JPL06 JMAO
42 PAN = MCO3+NO2 9.30E-29 exp(14000/T) IUPAC06 equilibrium with the one above
43 MCO3+NO = MO2+NO2+CO2 8.10E-12 exp(270/T) JPL06
44 C2H6+OH = ETO2+H2O 8.7E-12 exp(-1070/T) JPL06
45 ETO2+NO =ALD2+NO2+HO2 2.60E-12 exp(365/T) JPL06 JMAO
46 C3H8+OH = B3O2 K1=7.60e-12 exp(-585/T); K2=5.87*(300/T)^0.64exp(-816/T); K=K1 / (1+K2) IUPAC06 JMAO
C3H8+OH = A3O2 K1=7.60E-12 exp(-585/T); K2= 0.17*(300/T)^-0.64exp(816/T); K=K1 / (1+K2) IUPAC06 JMAO
47 A3O2+NO = NO2 + HO2 + RCHO 2.90E-12 exp(350/T) IUPAC06 JMAO
48 PO2+NO = NO2+HO2+CH2O+ALD2 2.70E-12 exp(350/T) Tyndall 2001 JGR
49 ALK4+OH = R4O2 9.10E-12 exp(-405/T) IUPAC06
50 R4O2+NO = NO2 +0.32ACET + 0.19MEK +0.18MO2 + 0.27HO2 +0.32ALD2 + 0.13RCHO +0.50A3O2 + 0.18B3O2 + 0.32ETO2 K* (1-YN) where YN isreturned from fyrno3.f; K=2.7E-12 exp(350/T) (Xcarbn=4.50E00) Atkinson 97 A3O2 is 0.05 in the input file(Palmer)
51 R4O2+NO = R4N2 K* YN where YN is returned from fyrno3.f; K=2.7E-12 exp(350/T) (Xcarbn=4.50E00) Atkinson97
52 ATO2+NO = 0.96NO2 + 0.960CH2O +0.960MCO3 + 0.04R4N2 2.80E-12 exp(300/T) Tyndall
53 KO2+NO = 0.93NO2+ 0.93ALD2 +0.93MCO3 + 0.07R4N2 2.70E-12 exp(350/T) Tyndall ETO2+NO JMAO: there was a typo in last version, no yield of NO. (Bryan Duncan).
54 RIO2 + NO = 0.90NO2 + 0.90HO2 + 0.34IALD + 0.34MVK + 0.22MACR + 0.56CH2O 2.7E-12 exp(350/T) MCM3.1 DBM(MCM 3.1), this reaction was recently modified to turn off the other channel.
56 IAO2+NO = 0.92HO2+0.61CO+0.17H2+0.33HAC+0.24GLYC +0.53MGLY+0.92NO2 +0.35CH2O+0.08HNO3 2.7E-12 exp(350/T) Tyndall ETO2+NO
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