期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 108, 期 35, 页码 13481-13491出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp048863s
关键词
-
We have used nonequilibrium molecular dynamics (NEMD) simulations to evaluate diffusivities for binary mixtures of methane/CF4, propane/CF4, n-butane/CF4, and n-butane/ethane in zeolite faujasite at 300 K. A formula to estimate the error bars in the transport coefficients from NEMD is also presented. NEMD simulations can give cross coefficients of the Onsager matrix with considerably smaller error bars than those obtained from equilibrium MD (EMD). We evaluated diffusion coefficients that could not be evaluated previously using EMD. An estimation scheme based on the Maxwell-Stefan formulation was tested for predicting multicomponent diffusivities based on single component diffusion data. This estimation scheme works very well for the systems tested.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据