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Accessibility information
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:   CH3OHCH3 +
Reaction order:   1
Temperature:   300 - 2500 K
Rate expression:   9.75x1012 [s-1] (T/298 K)2.39 e-416768 [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.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 2.70E-60
400 7.43E-42
500 9.72E-31
600 2.71E-23
700 5.98E-18
800 6.34E-14
900 8.87E-11
1000 2.99E-8
1100 3.58E-6
1200 1.97E-4
1300 5.92E-3
1400 1.11E-1
1500 1.42E0
1600 1.34E1
1700 9.79E1
1800 5.78E2
1900 2.85E3
2000 1.20E4
2100 4.46E4
2200 1.48E5
2300 4.42E5
2400 1.21E6
2500 3.08E6