论文标题
使用统计力学计算一般本地自扩散系数的新框架
A new framework for computing a general local self-diffusion coefficient using statistical mechanics
论文作者
论文摘要
使用线性响应理论获得了局部扩散系数（$ d_l $）的广泛适用的，修改的绿色kubo表达式（$ d_l $）。与过去使用的定义相反，这些表达式是统计机械结果。具有各向异性扩散和不均匀密度曲线的系统的分子模拟证实了结果的有效性。从不同表达式的电流和速度相关性方面确定的扩散系数在大型系统的极限上一致。此外，它们适用于任意小的本地区域，使它们容易适用于纳米级和不均匀的系统，在这些系统中，知识$ d_l $很重要。
Widely applicable, modified Green-Kubo expressions for the local diffusion coefficient ($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.
