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OALib Journal期刊
ISSN: 2333-9721
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成庄无烟煤大分子结构模型及其分子模拟
, PP. 391-399
Keywords: 成庄无烟煤,分子结构模型,分子力学,分子动力学,能量最小化构型
Abstract:
？利用晋城矿区成庄矿煤的工业分析、元素分析、13c-nmr、xps等实验结果,构建了其大分子结构模型.模型中,芳香碳以2、3、4环结构为主,最大环数达五个;脂肪碳以甲、乙基侧链及环烷烃的形式存在.九个氧原子分别以七个羰基(主要为醌基)、一个羟基及一个醚氧的型式存在;两个氮原子以吡咯的形式存在.硫原子含量很低,在模型构建中没有体现.采用分子力学(mm)和分子动力学(md)方法,对成庄煤结构模型进行能量最小化模拟.结果表明,分子内及分子间芳香层片之间的π-π相互作用,使其以近似平行的方式排列;高煤级煤结构中,短程有序的原因主要是分子间芳香层片的定向排列.分子间的氢键能及范德华能使结构达到最稳构型.
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