Microcosmic dynamics and thermodynamics analysis of fire damp explosion

被引：0
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作者：
Deng, Jun
Li, Hui-Rong
Yang, Ying
Hou, Shuang
Wen, Zhen-Yi
机构：
[1] School of Energy, Xi'an University of Science and Technology, Xi'an 710054, China
[2] School of Mining and Softy Engineering, China University of Mining and Technology, Xuzhou 221008, China
[3] Department of Fire Engineering, Chinese People's Armed Police Forces Academy, Langfang 065000, China
[4] Institute of Modern Physics, Northwest University, Xi'an 710069, China
来源：
Meitan Xuebao/Journal of the China Coal Society | 2006年 / 31卷 / 04期
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摘要：
Studied the microcosmic reaction mechanism or fire-damp explosion by using B3LYP/6-31G methods. The optimized geometries of reactants and products in the reactions were found. Based on these optimized structures, obtained the reaction enthalpy, Gibbs free energy and the activation energy of all species, and analyzed the results in dynamics and thermodynamics ways. Important products formaldehyde, HCO radicle, carbon dioxide, carbon monoxide, water and H radicle were found.
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页码：488 / 491
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