| 甲烷的自扩散系数的分子动力学模拟研究 |
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| 引用本文： | 邓康,孙振范,常勇慧,等.甲烷的自扩散系数的分子动力学模拟研究[J].广东化工,2014(4):6+10-6,10. |
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| 作者姓名： | 邓康 孙振范 常勇慧 等 |
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| 作者单位： | 海南师范大学化学与化工学院,海南海口,571158 |
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| 基金项目： | 国家自然科学基金（B060902/21266007）：海南省自然科学基金项目（212014）;海南师范大学博士教授科研启动基金（00203020218） |
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| 摘 要： | 运用分子动力学模拟方法研究了甲烷在较宽温度和压力范围的分子自扩散系数。结果表明,甲烷自扩散系数的模拟值与文献实验值吻合得较好。因此,可以采用分子动力学模拟来代替实验,获得高温高压条件下实验难以测量的甲烷自扩散系数。
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| 关 键 词： | 甲烷 高压 扩散系数 分子动力学模拟 |
Molecular Dynamics Simulation of Self-diffusion Coefficients of Methane |
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| Deng Kang,Sun Zhenfan,Chang Yonghui,Feng Huajie.Molecular Dynamics Simulation of Self-diffusion Coefficients of Methane[J].Guangdong Chemical Industry,2014(4):6+10-6,10. |
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| Authors: | Deng Kang Sun Zhenfan Chang Yonghui Feng Huajie |
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| Affiliation: | (School of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158, China) |
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| Abstract: | Self-diffusion coefficients of methane over wide range of temperature and pressure have been studied by molecular dynamics simulation. The simulated results agree well with experimental results. Therefore, the molecular dynamics simulation can be used to obtain the self-diffusion coefficients of methane at high temperatures and pressures, under which it is rather difficult for experiments. |
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| Keywords: | methane high pressure diffusion coefficient molecular dynamics simulation |
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