MD - Simulation of diffusion of methane in zeolites of type LTA

被引：15

作者：

Fritzsche, S ^{[1
]}

Gaub, M ^{[1
]}

Haberlandt, R ^{[1
]}

Hofmann, G ^{[1
]}

机构：

[1] UNIV LEIPZIG, FAK PHYS & GEOWISSENSCH, INST THEORET PHYS, D-04109 LEIPZIG, GERMANY

来源：

JOURNAL OF MOLECULAR MODELING | 1996年 / 2卷 / 09期

关键词：

MD; zeolites; diffusion processes;

D O I：

10.1007/s0089460020286

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Using molecular dynamical computer simulations (MD) the dynamics of kinetic processes in zeolites will be discussed on a molecular level. Small changes in lattice parameters can cause dramatical changes in the diffusion coefficient. The presence of cations Na+, Ca2+ also strongly influences the diffusion. Changes of the self-diffusivities will be discussed that appear if a vibrating lattice instead of a rigid one is used. Nonequilibrium simulations show the correlation between transport-diffusion and self-diffusion in zeolites.

引用

页码：286 / 292

页数：7

共 18 条

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[18] 1991, J CHEM SOC FT, V87, P1797

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