Memory effects in correlated anisotropic diffusion
Memory effects in correlated anisotropic diffusion
复制标题
相关各向异性扩散中的记忆效应
DOI：
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发表时间：
2003
期刊：
影响因子：
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通讯作者：
J. Kärger
中科院分区：
文献类型：
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作者：
S. Fritzsche;J. Kärger
扩散张量主值的结构相关性是纳米多孔晶体固体传质的一个独特特征。到目前为止，这种相关性的解析表达式都是基于随机游走模型，记忆效应可以忽略不计。在考虑MFI型晶体的情况下，首次给出了记忆效应对分子扩散相关各向异性的封闭解析表达式。将导出的依赖关系与MD仿真结果进行了比较，得到了满意的结果。
Structure-related correlation of the principal values of the diffusion tensor is a unique feature of mass transfer in nanoporous crystalline solids. So far, analytical expressions of this correlation have been based on random-walk models with negligible memory effects. Considering crystals of type MFI for the first time the influence of memory effects on the correlated anisotropy of molecular diffusion is presented in a closed analytical expression. Comparison of the derived dependencies with the results of MD simulations yields satisfactory agreement.