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
收藏
页码：286 / 292
页数：7
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