Aranovich G L, Donohue M D
Department of Chemical & Biomolecular Engineering, The Johns Hopkins University, Baltimore, Maryland 21218, USA.
J Phys Chem B. 2005 Aug 25;109(33):16062-9. doi: 10.1021/jp0522720.
A new approach to molecular diffusion is developed using density functionals for fluxes and the Metropolis algorithm in the mass balance equation. This procedure results in a new equation for diffusion of interacting particles which has multiple solutions and gives density distributions for coexisting and metastable phases. It is shown that the diffusion of interacting molecules is driven by two variables: the density gradient of molecules and the density of molecule-vacancy pairs ("pseudoparticles").
利用通量的密度泛函和质量平衡方程中的 metropolis 算法，开发了一种分子扩散的新方法。该过程产生了一个用于相互作用粒子扩散的新方程，该方程有多个解，并给出了共存相和亚稳相的密度分布。结果表明，相互作用分子的扩散由两个变量驱动：分子的密度梯度和分子 - 空位对（“准粒子”）的密度。
