AN MD SIMULATION ON THE APPLICABILITY OF THE DIFFUSION EQUATION FOR MOLECULES ADSORBED IN A ZEOLITE

被引：58

作者：

FRITZSCHE, S

HABERLANDT, R

KARGER, J

PFEIFER, H

HEINZINGER, K

机构：

[1] KARL MARX UNIV LEIPZIG,DEPT PHYS,LINNESTR 5,O-7010 LEIPZIG,GERMANY

[2] KAI EV,WIP,STAT THEORY NON EQUILIBRIUM PROC RES GRP,O-7050 LEIPZIG,GERMANY

[3] MAX PLANCK INST CHEM,W-6500 MAINZ,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 198卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(92)85052-C

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Diffusion of methane in a cation-free analog of zeolite A is studied by molecular dynamics (MD). The first four moments Of the particle displacement profiles are evaluated by MD and compared with expressions derived from the solution of the diffusion equation. Diffusion coefficients from these expressions are found to coincide with each other for times larger than 30-60 ps depending on the occupation number.

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页码：283 / 287

页数：5

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