Non-Equilibrium Molecular Dynamics for Simulating Permeation of Gas Mixtures through Nanoporous Carbon Membranes
Non-Equilibrium Molecular Dynamics for Simulating Permeation of Gas Mixtures through Nanoporous Carbon Membranes
复制标题
模拟气体混合物通过纳米多孔碳膜渗透的非平衡分子动力学
DOI：
10.1252/jcej.29.725
复制
发表时间：
1996
影响因子：
0.8
通讯作者：
T. Nitta
中科院分区：
文献类型：
--
作者：
S. Furukawa;T. Shigeta;T. Nitta
本文通过引入一种新的非平衡分子动力学（NEMD）方法，对气体混合物通过纳米多孔膜的渗透进行计算机建模。提出了将大正则系综（GCE或μVT）蒙特卡罗（MC）技术与边界驱动的NEMD方法（Hafskjold等，1993；Ikeshoji和Hafskjold，1994）相结合来模拟基于选择性吸附和表面扩散机制的气体渗透
This paper deals with the computer modeling of permeation of a gas mixture through a nanoporous membrane by introducing a novel approach of non-equilibrium molecular dynamics (NEMD). A combination of the grand canonical ensemble (GCE or μVT) Monte Carlo (MC) technique and the boundary-driven NEMD method (Hafskjold et al., 1993; Ikeshoji and Hafskjold, 1994) is proposed for simulation of gas permeation based on the selective adsorption and surface diffusion mechanism