| Ar—Kr溶液扩散系数的分子动力学模拟及其与温度的关系 |
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| 引用本文： | 严六明 严琪良. Ar—Kr溶液扩散系数的分子动力学模拟及其与温度的关系[J]. 高等学校化学学报, 1997, 18(12): 2026-2029 |
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| 作者姓名： | 严六明 严琪良 |
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| 作者单位： | 华东理工大学化学系!上海，200237 |
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| 基金项目： | 国家自然科学基金，上海市青年教师学术基金 |
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| 摘 要： | 用分子动力学模拟方法研究确定Ａｒ－Ｋｒ溶液的自扩散系数Ｄ１、Ｄ２和互扩散系数Ｄ１２以及它们随温度变化的规律。结果表明，分别用Ｇｒｅｅｎ－Ｋｕｂｏ法和Ｅｉｎｓｔｅｉｎ法得到的扩散系数在数值上一致；该溶液的３种扩散系数均满足Ｄ＝Ｄ０ｅ＾Ｅ／ＲＴ关系。
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| 关 键 词： | 溶液 分子动力学模拟 扩散系数 氩 氪 温度 |
Molecular Dynamics Simulation of Diffusion Coefficients of Ar-Kr System and Its Temperature Dependence |
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| YAN Liu-Ming, YAN Qi-Liang, LIU Hong-lai, RONG Zong-Ming, HU Ying. Molecular Dynamics Simulation of Diffusion Coefficients of Ar-Kr System and Its Temperature Dependence[J]. Chemical Research In Chinese Universities, 1997, 18(12): 2026-2029 |
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| Authors: | YAN Liu-Ming YAN Qi-Liang LIU Hong-lai RONG Zong-Ming HU Ying |
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| Abstract: | Molecular dynamics simulation has been used to determine the self~diffusion co-efficients D1, D2 and mutual diffusion coefficient D12 of Ar-Kr system at different tempera-tures both from the Green-Kubo integrals over the velocity correlation function and from theEinstein relations for the mean square displacement. Good agreements were obtained be-tween the diffusion coefficients from the two methods- The temperature dependence of allthe diffusion coefficients is D=D0e-E/RT |
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| Keywords: | Ar-Kr solution system Molecular dynamics simulation Diffusion coefficients Velocity correlation function Mean square displacement |
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