Molecular dynamics computer simulation of gas permeation in thin silicalite membranes
Molecular dynamics computer simulation of gas permeation in thin silicalite membranes
复制标题
硅沸石薄膜气体渗透的分子动力学计算机模拟
DOI：
10.1080/00268979609482570
复制
发表时间：
1996
影响因子：
1.7
通讯作者：
P. Pohl
中科院分区：
文献类型：
--
作者：
P. Pohl
在这项工作中，我们模拟了 Lennard-Jones 气体穿过沸石模型膜的渗透。使用新开发的双控制体积正则分子动力学技术，我们在动态系统中创建化学势的空间变化，从而精确模拟稳态压力驱动扩散。讨论了微孔沸石的分子筛分性质，并将模拟结果与最近的 He、H2 和 CH4 渗透 ZSM-5 多晶膜的实验结果进行了非常有利的比较。利用大规模并行算法对该材料和其他用作膜的微孔材料进行快速而深入的研究。
In this work we simulate the permeation of Lennard-Jones gases across a zeolite model membrane. Using a newly developed dual control volume grand canonical molecular dynamics technique, we create spatial variation in the chemical potential in a dynamical system and hence an accurate simulation of steady-state pressure-driven diffusion. The molecular sieving nature of microporous zeolites is discussed, and the results from the simulation are compared very favourably with recent experimentalresults of He, H2 and CH4 permeation through ZSM-5 polycrystalline membranes. A massively parallel algorithm is utilized to give a quick and insightful study of this and other microporous materials for use as membranes.