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    严六明, 严琪良. 模型溶液的分子动力学模拟及扩散系数计算[J]. 华东理工大学学报(自然科学版), 1997, (4): 477-483.
    引用本文: 严六明, 严琪良. 模型溶液的分子动力学模拟及扩散系数计算[J]. 华东理工大学学报(自然科学版), 1997, (4): 477-483.
    Molecular Dynamics Simulation of Model Solution: Calculation of Diffusion Coefficients[J]. Journal of East China University of Science and Technology, 1997, (4): 477-483.
    Citation: Molecular Dynamics Simulation of Model Solution: Calculation of Diffusion Coefficients[J]. Journal of East China University of Science and Technology, 1997, (4): 477-483.

    模型溶液的分子动力学模拟及扩散系数计算

    Molecular Dynamics Simulation of Model Solution: Calculation of Diffusion Coefficients

    • 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。

       

      Abstract: 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 .

       

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