TRANSPORT DIFFUSIVITY OF METHANE IN SILICALITE FROM EQUILIBRIUM AND NONEQUILIBRIUM SIMULATIONS

被引：272

作者：

MAGINN, EJ

BELL, AT

THEODOROU, DN

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM ENGN,BERKELEY,CA 94720

[2] LAWRENCE BERKELEY LAB,CTR ADV MAT,BERKELEY,CA 94720

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 16期

关键词：

D O I：

10.1021/j100118a038

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：

The results of equilibrium and nonequilibrium simulations designed to predict the transport diffusivity of methane in silicalite are presented. The results are compared with equilibrium molecular dynamics calculations of the self-diffusivity for the same system, as well as with the Darken model, which is often invoked to relate self-diffusivities and transport diffusivities in zeolites. Good agreement is found between simulation results and the Darken model. Systems that are expected to deviate from the Darken model are discussed.

引用

页码：4173 / 4181

页数：9

共 47 条

[1] GRAND CANONICAL ENSEMBLE MONTE-CARLO FOR A LENNARD-JONES FLUID [J].