微孔中简单流体扩散行为的分子动力学模拟研究  

Studies on Diffusion Behavior of Simple Fluid in Micropores by Molecular Dynamics Simulation

作　　者：刘迎春[1] 王琦[1] 吕玲红[1] 

机构地区：[1]浙江大学化学系,杭州310027

出　　处：《高等学校化学学报》2004年第5期900-903,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金 (批准号 :2 0 1760 48)资助

摘　　要：用分子动力学模拟方法研究了受限在微孔中的简单流体氩的扩散行为 ,考察了微孔类型、孔径、温度和密度对微孔中流体扩散系数的影响 .研究发现 ,微孔中流体的扩散系数均小于体相流体 ,并且随孔径的减小而减小 ,同时沿孔道或狭缝方向的扩散系数分量远大于沿孔径方向的分量 ,并且流体在通道型微孔中的扩散系数小于在狭缝型微孔中的扩散系数 。The diffusion behavior of simple fluid argon confined in micropores was studied by molecular dynamics simulation. The effects of micropore type, pore width, temperature, and density on diffusivity were simulated and analyzed. The diffusivity in micropores is much lower than that of the bulk, and it decreases as the pore width decreases. The parallel diffusivity is obviously larger than the perpendicular one, and the diffusivity in the channel pores is lower than that in the slit pores. The temperature and density are also important factors that affect the diffusivity in micropores.

关 键 词：微孔 流体 扩散行为 分子动力学模拟 

分 类 号：O35[理学—流体力学]