Updating standard chemistry with JPL 10-6

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

Standard Chemistry

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