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

Abstract

Abstract: 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.

Key words: Micropore, Diffusion behavior, Simple fluid, Molecular dynamics simulation

CLC Number:

O641

TrendMD:

LIU Ying-Chun, WANG Qi, LU Ling-Hong. Studies on Diffusion Behavior of Simple Fluid in Micropores by Molecular Dynamics Simulation[J]. Chem. J. Chinese Universities, 2004, 25(5): 900.

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

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