New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics,Journal of Chemical Theory and Computation

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New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2022-06-03 , DOI: 10.1021/acs.jctc.2c00207
Michelle A Hunter ₁ , Baris Demir ₁ , Charlotte F Petersen ₁ , Debra J Searles _{1,

2}

Affiliation

Widely applicable, modified Green–Kubo expressions for the local diffusion coefficient (D_l) are obtained using linear response theory. In contrast to past definitions in use, these expressions are statistical mechanical results. Molecular simulations of systems with anisotropic diffusion and an inhomogeneous density profile confirm the validity of the results. Diffusion coefficients determined from different expressions in terms of currents and velocity correlations agree in the limit of large systems. Furthermore, they apply to arbitrarily small local regions, making them readily applicable to nanoscale and inhomogeneous systems where knowledge of D_l is important.

中文翻译：

使用统计力学计算一般局部自扩散系数的新框架

使用线性响应理论获得了广泛适用的局部扩散系数 ( D _{l ) 的修正 Green-Kubo 表达式。}与过去使用的定义相比，这些表达式是统计机械结果。具有各向异性扩散和不均匀密度分布的系统的分子模拟证实了结果的有效性。根据电流和速度相关性的不同表达式确定的扩散系数在大型系统的极限内一致。此外，它们适用于任意小的局部区域，使它们很容易适用于D _l知识很重要的纳米级和非均匀系统。

更新日期：2022-06-03

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