Updates in JPL Publication 15-10

Summary

JPL has released its 18th evaluation of chemical rate coefficients for atmospheric studies (Burkholder et al., 2015)." A new page (Updates in JPL Publication 15-10) is being created to compare rates between GEOS-Chem v10 and JPL Publication 15-10. A similar comparison was done for JPL Publication 10-6 (Updating standard chemistry with JPL 10-6). For each reaction coefficient that was updated, we will note the rate expression currently used in v10, the updated expression in JPL 15-10, and provide a plot of the two rate coefficients. For expressions that are only temperature dependent, rates will be plotted as a function of temperature between 220 K and 320 K. For termolecular reactions, expressions will be plotted as a function of altitude with temperature and pressure following the 1976 US Standard Atmosphere.

J. B. Burkholder, S. P. Sander, J. Abbatt, J. R. Barker, R. E. Huie, C. E. Kolb, M. J. Kurylo, V. L. Orkin, D. M. Wilmouth, and P. H. Wine "Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 18," JPL Publication 15-10, Jet Propulsion Laboratory, Pasadena, 2015 http://jpldataeval.jpl.nasa.gov.

---B. Henderson 2016-05-03 15:25 (EDT)

JPL Updated Rates Compared to GC v10

NOTE: These tables are a work in progress.

Table 1A - Bimolecular Ox

GEOS-Chem Reaction	v10 (JPL 10-6)	JPL 15-10	Comparison
No quantitative updates

Table 1A - Bimolecular O1D

These updates were included in v11-02a and approved on 12 May 2017.

GEOS-Chem Reaction	v10 (JPL 10-6)	JPL 15-10	Comparison
CH3Cl + O1D	not active
CH3CCl3 + O1D	not active
O1D + HCFC22 = O + HCFC22 + ClO + Cl	1e-10	1.02e-10	JPL201510andGCv10_O1DplHCFC22_eq_OplHCFC22plClOplCl.png
O1D + HCFC142b	2.20E-10	2.00E-10	JPL201510andGCv10_O1DplHCFC142b.png
O1D + CFC113	2.00E-10	2.32E-10	JPL201510andGCv10_O1DplCFC113.png
O1D + CFC114	1.30E-10	1.3E-10*exp(-25/T)	JPL201510andGCv10_O1DplCFC114.png
O1D + CFC115	5.0E-11	5.4E-11*exp(-30/T)	JPL201510andGCv10_O1DplCFC115.png

Table 1A - Bimolecular Singlet O2

GEOS-Chem Reaction	v10 (JPL 10-6)	JPL 15-10	Comparison
No quantitative updates

Table 1B - Bimolecular HOx

GEOS-Chem Reaction	v10 (JPL 10-6)	JPL 15-10	Comparison
No quantitative updates

Table 1C - Bimolecular NOx

GEOS-Chem Reaction	v10 (JPL 10-6)	JPL 15-10	Comparison
No quantitative updates

Table 1D - Bimolecular Organic

These updates were included in v11-02a and approved on 12 May 2017.

GEOS-Chem Reaction	v10 (JPL 10-6)	JPL 15-10	Comparison
MACR + O3 = OH + HO2 + HCOOH + CO + MGLY + CH2O	1.40E-15*exp(-2100/T)	1.5e-15*exp(-2110/T)	JPL201510andGCv10_MACRplO3_eq_OHplHO2plHCOOHplCOplMGLYplCH2O.png
MVK + O3 = OH + HO2 + HCOOH + CO + ALD2 + MGLY + CH2O	8.50E-16*exp(-1520/T)	8.5e-16*exp(-1520/T)	JPL201510andGCv10_MVKplO3_eq_OHplHO2plHCOOHplCOplALD2plMGLYplCH2O.png
MACR + OH = MAO3 + MRO2\	8.0E-12*exp(380/T)	9.6e-12*exp(360./T)	JPL201510andGCv10_MACRplOH_eq_MAO3plMRO2.png
MVK + OH = VRO2\	2.6e-12*exp(610/T)	2.7e-12*exp(580./T)	JPL201510andGCv10_MVKplOH_eq_VRO2.png
ISOP + OH = RIO2	3.1e-11*exp(350/T)	3.0e-11*exp(360./T)	JPL201510andGCv10_ISOPplOH_eq_RIO2.png
MACR + NO3 = MAN2	2.30e-15	3.4e-15	JPL201510andGCv10_MACRplNO3_eq_MAN2.png
ISOP + NO3 = INO2	3.3E-12*exp(-450/T)	3.5e-12*exp(-450/T)	JPL201510andGCv10_ISOPplNO3_eq_INO2.png

Table 1F - Bimolecular ClOx

These updates were included in v11-02a and approved on 12 May 2017.

GEOS-Chem Reaction	v10 (JPL 10-6)	JPL 15-10	Comparison
OH + HCFC22 = Cl + H2O	1.05E-12*exp(-1600./T)	9.2e-13*exp(-1560./T)	JPL201510andGCv10_OHplHCFC22_eq_ClplH2O.png
OH + HCFC123 = Cl + H2O	6.30E-13*exp(-850./T)	7.4e-13*exp(-900./T)	JPL201510andGCv10_OHplHCFC123_eq_ClplH2O.png
MO2 + ClO = ClOO + HO2 + CH2O	3.3E-12*exp(-115./T)	1.8e-11*exp(-600./T) NOTE: The A-factor has been assumed to be 1.8e-11 (not 1.8e-12 as JPL15-10). This assumption has been made as the provided rate in the JPL15-10 compilation for the rate at 298 is inconsistent with the statement in the accompanying notes that the rate at 298 K provided is the average of three references [Helleis, et al 1994; Leather et al. 2012; Kukui et al. 1994].	JPL201510andGCv10_MO2plClO_eq_ClOOplHO2plCH2O.png
OH + CH3Cl = Cl + HO2 + H2O	2.4E-12*exp(-1250./T)	1.96e-12*exp(-1200./T)	JPL201510andGCv10_OHplCH3Cl_eq_ClplHO2plH2O.png
OH + OClO = HOCl + O2	1.5E-12*exp(600./T)	1.4e-12*exp(600./T)	needs updating JPL201510andGCv10_OHplOClO_eq_HOClplO2.png
Cl + C3H8 = HCl + A3O2	7.85E-11*exp(-80./T)	8.12e-11*exp(-90./T)	JPL201510andGCv10_ClplC3H8_eq_HClplA3O2.png
Cl + C3H8 = HCl + B3O2	6.54E-11*T/T	6.54e-11*exp(60./T)	JPL201510andGCv10_ClplC3H8_eq_HClplB3O2.png
Cl + ACET = HCl + ATO2	7.7E-11*exp(-1000./T)	1.63e-11*exp(-610./T)	JPL201510andGCv10_ClplACET_eq_HClplATO2.png
Cl + ISOP = HCl + RIO2	7.7E-11*exp(-500./T)	7.6E-11*exp(-500./T)	JPL201510andGCv10_ClplISOP_eq_HClplRIO2.png
Cl + CH4 = products	7.3E-12*exp(-1280./T)	7.1E-12*exp(-1270./T)	JPL201510andGCv10_ClplCH4_eq_products.png

Table 1G - Bimolecular BrOx

These updates were included in v11-02a and approved on 12 May 2017.

GEOS-Chem Reaction	v10 (JPL 10-6)	JPL 15-10	Comparison
OH + CHBr3 = 3Br + products	1.35E-12*exp(-600./T)	9.E-13*exp(-360./T)	JPL201510andGCv10_OHplCHBr3_eq_3Brplproducts.png
OH + CH3Br = Br + products	2.35E-12*exp(-1300./T)	1.42E-12*exp(-1150./T)	JPL201510andGCv10_OHplCH3Br_eq_Brplproducts.png
Br + ALD2 = HBr + MCO3 + CO	1.3e-11*exp(-360./T)	1.8e-11*exp(-460./T)	JPL201510andGCv10_BrplALD2_eq_HBrplMCO3plCO.png

Table 1H - Bimolecular IOx

These updates will be included with the halogen chemistry updates in v11-02d.

GEOS-Chem Reaction	v10 (JPL 10-6)	JPL 15-10	Comparison
IO + HO2 = HOI + O2	8.4E-11*T/T	1.3e-11*exp(570./T)	JPL201510andGCv10_IOplHO2_eq_HOIplO2.png
IO + NO = I + NO2	9.1e-12*exp(249./T)	9.12e-12*exp(240./T)	JPL201510andGCv10_IOplNO_eq_IplNO2.png

Table 1I - Bimolecular SOx

These updates were included in v11-02a and approved on 12 May 2017.

GEOS-Chem Reaction	v10 (JPL 10-6)	JPL 15-10	Comparison
Needs review. (volunteer by putting your name here)

Table 2-1 - Termolecular

These updates were included in v11-02a and approved on 12 May 2017.

GEOS-Chem Reaction	v10 (JPL 10-6)	JPL 15-10	Comparison
HO2 + NO2 + M = HNO4	GP(A0 = 2.e-31, B0 = 3.4, A1 = 2.9e-12, B1 = 1.1)	GP(A0 = 1.9e-31, B0 = 3.4, A1 = 4e-12, B1 = 0.3)	JPL201510andGCv10_HO2plNO2plM_eq_HNO4.png
NO2 + NO3 + M = N2O5	GP(A0 = 2.00E-30, B0 = 4.4E+00, A1 = 1.40E-12, B1 = 7.0E-01)	GP(A0 = 2.4e-30, B0 = 3., A1 = 1.6e-12, B1 = -0.1)	JPL201510andGCv10_NO2plNO3plM_eq_N2O5.png
OH + CO + M = H + CO2	GY(A0 = 5.9e-33, B0 = 1.4e0, A1 = 1.1e-12, B1 = -1.3e0, A2 = 1.5e-13, B2 = -0.6e0, A3 = 2.1e09, B3 = -6.1e0)	GY(A0 = 5.9e-33, B0 = 1., A1 = 1.1e-12, B1 = -1.3e0, A2 = 1.5e-13, B2 = 0., A3 = 2.1e09, B3 = -6.1e0)	JPL201510andGCv10_OHplCOplM_eq_HplCO2.png
OH + PRPE + M = PO2	GP(A0 = 8.00E-27, B0 = 3.5E+00, A1 = 3.00E-11, B1 = 1.0E+00)	GP(A0 = 4.6e-27, B0 = 4., A1 = 2.6e-11, B1 = 1.3)	JPL201510andGCv10_OHplPRPEplM_eq_PO2.png
ClO + ClO + M = Cl2O2	GP(1.60E-32, 4.5E+00 , 3.00E-12, 2.0E+00)	GP(A0 = 1.9e-32, B0 = 3.6, A1 = 3.7e-12, B1 = 1.6)	JPL201510andGCv10_ClOplClOplM_eq_Cl2O2.png
BrO + NO2 + M = BrNO3	GP(5.20E-31, 3.2E+00 , 6.90E-12, 2.9E+00)	GP(A0 = 5.4e-31, B0 = 3.1, A1 = 6.5e-12, B1 = 2.9)	JPL201510andGCv10_BrOplNO2plM_eq_BrNO3.png
Termolecular rates coefficients are evaluated from -0.5km to 11km in the 1976 US Std Atmosphere temperature and pressures GP is short hand for the GEOS-Chem rate form denoted by P in globchem.dat and corresponding to the JPL termolecular rate defined as k_f([M],T) in Section 2.1 GY is short hand for the GEOS-Chem rate form denoted by Y in globchem.dat and corresponding to the JPL termolecular rate defined as k^{ca}_f([M],T) in Section 2.1

Table 3-1

These updates were included in v11-02a and approved on 12 May 2017.

GEOS-Chem Reaction	v10 (JPL 10-6)	JPL 15-10	Comparison
N2O5 = NO2 + NO3	GP(A0 = 7.40E-04, B0 = 4.4E+00, C0 = -11000., A1 = 5.18E+14, B1 = 7.0E-01, C1 = -11000.)	GP(A0 = 2.4e-30/5.8e-27, B0 = 3., C0 = -10840, A1 = 1.6e-12/5.8e-27, B1 = -0.1, C1 = -10840)	JPL201510andGCv10_N2O5_eq_NO2plNO3.png
HNO4 = HO2 + NO2	GP(A0 = 2.e-31 / 2.1e-27, B0 = 3.4, C0 = -10900., A1 = 2.9e-12 / 2.1e-27, B1 = 1.1, C1 = -10900.)	GP(A0 = 1.9e-31 / 2.1e-27, B0 = 3.4, C0 = -10900., A1 = 4e-12 / 2.1e-27, B1 = 0.3, C1 = -10900.)	JPL201510andGCv10_HNO4_eq_HO2plNO2.png
GP is short hand for the GEOS-Chem rate form denoted by P in globchem.dat and corresponding to the JPL termolecular rate defined as k_f([M],T) in Section 2.1 GY is short hand for the GEOS-Chem rate form denoted by Y in globchem.dat and corresponding to the JPL termolecular rate defined as k^{ca}_f([M],T) in Section 2.1

Notes

• Skipping CH2OO + ... on 1-93
• Skipping syn-CH3CHOO and anti-CH3CHOO on 1-94
• Skipping FOx reactions
• Skipped ClOx reactions, needs review
• Skipped BrOx reactions, needs review
• SOx reactions need further consideration perhaps with overlap of Iodine IO and DMS? IO + CH3SCH3 -> products