Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9624537 | Combustion and Flame | 2005 | 14 Pages |
Abstract
Based on eight kinds of active group obtained from experiments, novel molecular models of coal are proposed for investigating the mechanism of oxidation of coal at room temperature. The optimized geometries of simulated coal molecules and the thermodynamic data of the species were obtained by DFT-B3LYP and ONIOM methods. The mechanism of initial oxidation at room temperature for each simulated coal molecule is presented and the activation energies of the reactions are calculated. The order of activity of these active groups and the other computational results are in agreement with experiments.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Chemical Engineering (General)
Authors
Ting Shi, Xiaofang Wang, Jun Deng, Zhenyi Wen,