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 |
|
|
|