【摘要】 在对分子模拟原理介绍的基础上,对分子模拟在煤大分子结构演化研究中的应用及主要进展进行了分析。在以下几个方面取得了4点显著进展:煤大分子结构模型能量的计算与优化;煤分子结构的煤密度模拟计算;煤分子之间及与其他分子的相互作用;煤分子结构及性质的演化。更多还原

【Abstract】 Molecular simulation was briefly introduced and its application and advance in the study of evolution of coal macromolecular structure have been discussed. Recently, the main advance is as following: the energy calculation and optimization of coal macromolecular structure models; the calculation of density of coal molecular structure; the interaction among coal molecules and other molecules; and the evolution of coal macromolecular structure.更多还原