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Citation: YANG Xiao-Feng, QIN Zhang-Feng, WANG Jian-Guo. A Random Walk Model for Molecular Anisotropic Diffusion in Siliceous β-Zeolites[J]. Acta Physico-Chimica Sinica, ;2008, 24(11): 2128-2132. doi: 10.3866/PKU.WHXB20081132 shu

A Random Walk Model for Molecular Anisotropic Diffusion in Siliceous β-Zeolites

1.
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, P. R. China; Department of Physics, North University of China, Taiyuan 030051, P. R. China; Graduate University of the Chinese Academy of Sciences, Beijing 100041, P. R. China

Received Date: 2 July 2008
Available Online: 22 September 2008

A model of molecules diffusion in β-zeolite was proposed by assuming that the movement of molecules was a random walk on different adsorption sites. Owing to the topological structures and differences of transition probabilities between adsorption sites through two type of pores, there existed a correlation between diffusion coefficients along two principal axes, which was proved by molecular dynamics simulation of benzene diffusion in β zeolite at different temperatures. The diffusions of ar n with different interaction radii showed that the interaction radius was crucial to the fitness of the randomwalk model; the interaction radius must be large enough (near the size of zeolite pores).
- Molecular dynamics; β-zeolite; Diffusion coefficient; Random walk
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