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Author(s):   Ing, W.C.; Sheng, C.Y.; Bozzelli, J.W.
Title:   Development of a detailed high-pressure reaction model for methane/mehanol mixtures under pyrolytic and oxidative conditions and comparison with experimental data
Journal:   Fuel Process. Technol.
Volume:   83
Page(s):   111 - 145
Year:   2003
Reference type:   Journal article
Squib:   2003ING/SHE111-145

Reaction:   ·CH3 + ·OHCH3OH
Reaction order:   2
Temperature:   300 - 2500 K
Rate expression:   7.7x10-13 [cm3/molecule s] (T/298 K)2.08 e7364 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit
Comments:   Combined experimental, ab initio, and modeling study. Rate constants abstracted here are based on ab initio calculations. CBS-Q//B3LYP/6-31G(d,p) and CBS-APNO ab initio methods were used. Rate constants for reactions with barrier were determined from the ab initio transition states using TST. For barrierless reactions variational TST was used. Rate constants listed here are for high pressure limit. Pressure dependent rate expressions and full detailed chemical kinetic model can be obtained from the authors.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 1.49E-11
400 1.30E-11
500 1.33E-11
600 1.44E-11
700 1.61E-11
800 1.82E-11
900 2.05E-11
1000 2.32E-11
1100 2.61E-11
1200 2.92E-11
1300 3.26E-11
1400 3.62E-11
1500 4.01E-11
1600 4.42E-11
1700 4.85E-11
1800 5.31E-11
1900 5.79E-11
2000 6.29E-11
2100 6.81E-11
2200 7.36E-11
2300 7.94E-11
2400 8.53E-11
2500 9.15E-11