| 煤表面分子片段模型与瓦斯吸附分子力学模拟 |
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| 引用本文： | 张世杰,李成武,丁翠,张浩. 煤表面分子片段模型与瓦斯吸附分子力学模拟[J]. 矿业研究与开发, 2010, 0(1): 88-91 |
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| 作者姓名： | 张世杰 李成武 丁翠 张浩 |
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| 作者单位： | 中国矿业大学（北京）煤炭资源与安全开采国家重点实验室;中国矿业大学（北京）煤炭资源与安全工程学院; |
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| 基金项目： | “十一五”国家科技支撑计划课题(2006BAK03B06) |
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| 摘 要： | 采用分子力学模拟的方法研究了煤表面分子片段模型与瓦斯气的吸附作用,主要研究了煤表面分子的苯环和侧链对CH4、CO2、N2和O2的吸附作用,得到了吸附能,计算出了在不同位置吸附的概率。研究结果表明,煤表面对CH4、N2和O2的吸附计算结果相似,主要是在苯环上吸附,还存在含N侧链位置的吸附作用;而煤表面对CO2的吸附计算明显的不同,主要在含N侧链位置和含N侧链在同一侧的苯环位置吸附,可能是由于NH与C=O形成了氢键,有待进一步研究。
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| 关 键 词： | 煤分子力学模拟 表面分子片段 吸附能 瓦斯 |
Surface Molecular Segment Model of Coal and Molecular Mechanics Simulation of Gas Absorption |
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| Zhang Shijie,Li Chengwu,Ding Cui and Zhang Hao. Surface Molecular Segment Model of Coal and Molecular Mechanics Simulation of Gas Absorption[J]. Mining Research and Development, 2010, 0(1): 88-91 |
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| Authors: | Zhang Shijie Li Chengwu Ding Cui Zhang Hao |
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| Affiliation: | 1,2(1.State Key Laboratory of Coal Resources and Mine Safety,China University of Mining & Technology(Beijing),Beijing,100083,China;2.School of Resource & Safety engineering,China University of Mining & Technology(Beijing),Beijing,100083,China) |
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| Abstract: | The surface molecular segment model and gas adsorption of coal were studied by molecular mechanics simulation.The study focused on the adsorption of the benzene ring and side chains of surface molecules of coal on CH4,CO2,N2,O2,the adsorption energy and the probability of adsorption were calculated.The results of calculation showed that the adsorptions of coal surface on CH4,N2 and O2 was similar,and the adsorptions mainly occur at benzene ring as well as place with N side chains,but the CO2 adsorption is s... |
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| Keywords: | Coal molecular mechanics simulation Surface molecular segment model Adsorption energy Gas |
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