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Author(s):   Abou-Rachid, H.; Bonneviot, L.; Xu, G.Y.; Kaliaguine, S.
Title:   On the correlation between kinetic rate constants in the auto-ignition process of some oxygenates and their cetane number: a quantum chemical study
Journal:   J. Mol. Struct. THEOCHEM
Volume:   621
Page(s):   293 - 304
Year:   2003
Reference type:   Journal article
Squib:   2003ABO/BON293-304

Reaction:   CH3OH + O2 → Products
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   The authors have carried out a theoretical study of the chemical reactivity of several oxygenates with molecular oxygen in the context of the use of oxygenates as diesel fuel additives. The ab initio molecular orbital calculations were carried out with both Hartree?ock and density functional theory (HF?FT) methods in conjunction with the 6-311G(p,d) basis set. The studied compounds were propane, methanol, dimethoxymethane, dimethyl ether, and diethylether. The intent was to rank the relative reactivities rather than obtain accurate absolute rate constants. A correlation between the calculated rate of the RH + O2 -> R + HO2 reaction at 1000 K and the cetane number was observed.

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