| Transport Properties of Fluids in Micropores by Molecular Dynamics Simulation |
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| 作者姓名： | 刘迎春 王琦 吕玲红 |
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| 作者单位： | DepartmentofChemistry,ZhejiangUniversity,Hangzhou,Zhejiang310027,China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (No. 20176048). |
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| 摘 要： | The transport properties of fluid argon in micropores, i.e. diffusivity and viscosity, were studied by molecular dynamics simulations. The effects of pore width, temperature and density on diffusivity and viscosity were analyzed in micropores with pore widths from 0.8 to 4.0 nm. The results show that the diffusivity in micropores is much lower than the bulk diffusivity, and it decreases as the pore width decreases; but the viscosity in micropores is significantly larger than the bulk one, and it increases sharply in narrow micropores. The diffusivity in channel parallel direction is obviously larger than that in channel perpendicular direction. The temperature and density are important factors that obviously affect diffusivity and viscosity in micropores.
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| 关 键 词： | 微孔 分子动力学模拟 传送性质 流动性 扩散率 粘度 |
Transport Properties of Fluids in Micropores by Molecular Dynamics Simulation |
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| Ying‐Chun Liu,Qi Wang,Ling‐Hong Lü.Transport Properties of Fluids in Micropores by Molecular Dynamics Simulation[J].Chinese Journal of Chemistry,2004,22(3):238-242. |
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| Authors: | Ying‐Chun Liu Qi Wang Ling‐Hong Lü |
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| Institution: | LIU,Ying-Chun WANG,Qi*L? Ling-Hong) Department of Chemistry,Zhejiang University,Hangzhou,Zhejiang 310027,China |
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| Abstract: | The transport properties of fluid argon in micropores, i.e. diffusivity and viscosity, were studied by molecular dynamics simulations. The effects of pore width, temperature and density on diffusivity and viscosity were analyzed in micropores with pore widths from 0.8 to 4.0 nm. The results show that the diffusivity in micropores is much lower than the bulk diffusivity, and it decreases as the pore width decreases; but the viscosity in micropores is significantly larger than the bulk one, and it increases sharply in narrow micropores. The diffusivity in channel parallel direction is obviously larger than that in channel perpendicular direction. The temperature and density are important factors that obviously affect diffusivity and viscosity in micropores. |
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| Keywords: | micropore transport property molecular dynamics simulation |
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