成庄无烟煤大分子结构模型及其分子模拟

相建华; 曾凡桂; 李彬; 张莉; 李美芬; 梁虎珍

成庄无烟煤大分子结构模型及其分子模拟

太原理工大学煤科学与技术教育部和山西省重点实验室地球科学与工程系, 山西太原 030024

基金项目: 国家自然科学基金(41102092, 41072116, 40772097, 40572094); 高等学校博士学科点专项科研基金(20091402110002); 2012太原市科技项目(120247-27).

详细信息

通讯作者:
曾凡桂, Tel: 0351-6010468, E-mail: zengfangui@tyut.edu.cn.

中图分类号: TQ530
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- 文章访问数: 1985
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- 被引次数: 0
出版历程
- 收稿日期: 2012-11-22
- 修回日期: 2013-02-04
- 刊出日期: 2013-04-30

Construction of macromolecular structural model of anthracite from Chengzhuang coal mine and its molecular simulation

Key Laboratory of Coal Science & Technology, Ministry of Education & Shanxi Province, Department of Earth Science & Engineering, Taiyuan University of Technology, Taiyuan 030024, China

摘要

摘要: 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.
- 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: The macromolecular structure model of Chengzhuang coal was constructed based on the results of proximate and ultimate analysis, ¹³C-NMR spectrum and XPS spectrum. In the model the numbers of rings in polycyclic aromatic hydrocarbon were distributed between 1 and 5. The aliphatic C atoms existed in the forms of -CH₃,-CH₂- and cycloalkanes. 9 atoms of O were in the form of C=O, while one in the form of -OH and another one in the form of -O-. 2 atoms of N were in pyrrole, while S atom did not appear in the model because its concentration was lower than 1%. Molecular mechanics (MM) and molecular dynamics (MD) was adopted to simulate the energy-minimum conformation of the model and the results showed that the aromatic layers tended to be parallel by intramolecular or intermolecular π-π interaction and the latter should be one of the main contributors for the short-range ordering of high-rank coal structure. The van der waals energy and hydrogen bond energy contributed to the energy-minimum conformation.
- anthracite from Chengzhuang /
- macromolecular structural model /
- molecular mechanics /
- molecular dynamics /
- energy-minimum conformation

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