气体分子在纳米孔道材料中扩散传输的分子动力学研究进展

Progress in molecular dynamics study of gas diffusion and transportation in nanoporous materials

随着计算机科学技术的迅猛发展以及分子动力学(Molecular Dynamics,MD)模拟技术的不断完善,MD模拟已成为微观尺度上研究流体动态性质的有力工具,越来越多地应用到气体分子扩散传输的研究中.本文综述了近年来气体分子在纳米孔道材料中扩散传输的MD研究进展,包括单组分或多组分气体在人工纳米管、多孔膜材料、金属有机骨架多孔材料以及生物蛋白通道等的扩散传输,报道了温度、压强、气体组分以及纳米孔道材料结构等因素对扩散传输过程的影响.

With the rapid development of computer science and the gradual improvement of molecular dynamics（MD） technologies,MD simulation has become a powerful tool to study the dynamic characteristics of fluids and more frequently been applied to investigate the processes of gas diffusion and transportation.This review surveys the progress in MD study of single-or multi-component gas diffusion and transportation in nanoporous materials,including artificial nanotubes,porous membranes,metal-organic frameworks and biological protein channels.Effects of temperature,pressure,gas composition,and nanoporous material structures on gas diffusion and transportation were reported.