US EPA

1199749 

Journal Article 

AN EXTENDED KINETIC-MODEL AND ITS REDUCTION BY SENSITIVITY ANALYSIS FOR THE METHANOL OXYGEN GAS-PHASE THERMOLYSIS 

Borger, I; Merkel, A; Lachmann, J; Spangenberg, HJ; Turanyi, T 

1992 

0 

Acta Chimica Hungarica-Models in Chemistry
ISSN: 0231-3146 

129 

6 

855-864 

WOS:A1992KY33100006 

http://://WOS:A1992KY33100006
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Thermolysis of methanol in the presence of oxygen was investigated by computational modelling and sensitivity analysis in the temperature interval 900 K less-than-or-equal-to T less-than-or-equal-to 1100 K and at reaction times 10(-5) s less-than-or-equal-to t less-than-or-equal-to 1 s. Based on earlier experimental investigations and new kinetic data, a complex mechanism was set up to clarify the formation of formaldehyde, glycol, carbon monoxide, water, acetaldehyde, and formic acid, and the role of the radicals CH2OH, CH3, CHO, C2H3O, H, and O in the kinetic process. The resulting mechanism of 48 reactions and 20 species was reduced to 32 reactions and 17 species at 900 K and to 31 reactions and 17 species at 1000 K and at 1100 K. The results of simulations were compared to the experimentally measured concentrations of the pyrolytic products.