文献类型：期刊文献

中文题名：模型溶液的分子动力学模拟及扩散系数计算

英文题名：Molecular Dynamics Simulation of Model Solution: Calculation of Diffusion Coefficients

作者：严六明[1];严琪良[1];刘洪来[1];戎宗明[1];胡英[1]

机构：[1]华东理工大学化学系

年份：1997

卷号：23

期号：4

起止页码：477

中文期刊名：华东理工大学学报（自然科学版）

外文期刊名：Journal of East China University of Science and Technology

收录：CSTPCD;;EI(收录号：1997113942087);Scopus;北大核心:【北大核心1996】；CSCD:【CSCD2011_2012】；

基金：国家自然科学基金;上海市青年教师学术基金

语种：中文

中文关键词：分子动力学模拟;径向分布函数;扩散系数;溶液

外文关键词：molecular dynamics simulation; radial distribution function; diffusion coefficients; velocity correlation function; mean square displacement

摘要：通过对模型溶液的分子动力学模拟，确定了这些溶液的径向分布函数，自扩散系数Ｄ１、Ｄ２和互扩散系数Ｄ１２。结果表明，用Ｅｉｎｓｔｅｉｎ法和Ｇｒｅｅｎ－Ｋｕｂｏ法得到的扩散系数在数值上是一致的；溶液互扩散系数Ｄ１２与自扩散系数Ｄ１和Ｄ２满足关系式Ｄ１２＝ｘ１Ｄ１＋ｘ２Ｄ２。
Molecular dynamics simulations have been used to determine the radial distribution functions, the self diffusion coefficients D 1 , D 2 and the mutual diffusion coefficient D 12 of model solutions. The diffusion coefficients were calculated both from the Green Kubo integrals from the velocity correlation function and from the Einstein relations for the mean square displacement. Good agreements were obtained between the both sets of the diffusion cofficients, respectively, from the two methods. It was also shown that the mutual diffusion coefficient D 12 can be accurately related to the self diffusion coefficients of D 1 and D 2 by D 12 = x 1D 1+x 2D 2 .