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J Mol Model. 2016 Jan;22(1):38. doi: 10.1007/s00894-016-2911-6. Epub 2016 Jan 19.

A memory diffusion model for molecular anisotropic diffusion in siliceous β-zeolite.

Ji X1,2, An Z1, Yang X3.

Author information

1
School of Chemistry and Chemical Engineering, Shanxi University, Taiyuan, 030006, China.
2
Molecular Catalysis, Technische Universität München, Ernst-Otto-Fischer-Str. 1, D-85747, Garching bei Muenchen, Germany.
3
Department of Physics, North University of China, Taiyuan, 030051, China. yangxf@nuc.edu.cn.

Abstract

A memory diffusion model of molecules on β-zeolite is proposed. In the model, molecular diffusion in β-zeolites is treated as jumping from one adsorption site to its neighbors and the jumping probability is a compound probability which includes that provided by the transitional state theory as well as that derived from the information about which direction the target molecule comes from. The proposed approach reveals that the diffusivities along two crystal axes on β-zeolite are correlated. The model is tested by molecular dynamics simulations on diffusion of benzene and other simple molecules in β-zeolites. The results show that the molecules with larger diameters fit the prediction much better and that the "memory effects" are important in all cases.

KEYWORDS:

Memory diffusion model; Molecular dynamics simulation; β-zeolite

PMID:
26781666
DOI:
10.1007/s00894-016-2911-6
[Indexed for MEDLINE]

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