摘要
目前相关文献报道大都集中在工业多元爆炸性混合气体爆炸极限的理论研究,而有粉尘参与的瓦斯多元混合气体爆炸顺序缺乏系统研究。本文对煤结构中代表性模型分子的局部片段采用从头算法和密度泛函方法在不同基组水平上进行量子化学计算,得到各种计算水平下的优化结构和各类共价键能。同样理论水平下计算瓦斯爆炸反应中链的引发产生自由基需要断裂的化学键能,通过比较对煤尘存在条件下的瓦斯爆炸下限浓度下降现象进行分析,提出煤尘更容易引燃.在瓦斯-煤尘共存的情况下,是煤尘引爆瓦斯而不是瓦斯引爆煤尘的观点。
At present, relative report mostly focused on theoritical study of the explosion limit of multiple explosible mixed gases in industry, while of which the explosion sequence was short of systemic investigation. Quantum chemical calculation had been performed on local species of typical structure model of coal using ab initio and density function theory （DFT） methods at different level of basis set. Bond energies of the chain initiation in the mine gas explosion reaction had been studied at the same calculation level. Comparison of all kinds of covalent bond energies had been used to analyze the characteristics of lower limit for methane coexisting with the coal dust. Our suggestion was that coal dust, which was more easily ignited, ignites mine gases in the case of the two existing.
出处
《山东化工》
CAS
2008年第11期7-11,共5页
Shandong Chemical Industry
基金
国家自然科学基金(50534100)资助项目
关键词
瓦斯
煤尘
爆炸
煤的化学结构
键能
从头算法
密度泛函
mine gas
coal dust
explosion
chemical structure of coal
bond energy
ab initio
DFT
