Molecular simulations and NMR measurements of binary diffusion in zeolites

被引：134

作者：

Snurr, RQ ^{[1
]}

Karger, J ^{[1
]}

机构：

[1] UNIV LEIPZIG,FAK PHYS & GEOWISSENSCH,D-04103 LEIPZIG,GERMANY

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1997年 / 101卷 / 33期

关键词：

D O I：

10.1021/jp970242u

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 first comparison is made of molecular dynamics (MD) simulation and experimental self-diffusivities for a binary mixture adsorbed inside a zeolite. MD results for methane/tetrafluoromethane mixtures in silicalite agree well with self-diffusion coefficients from pulsed field gradient NMR. At constant total loading, the diffusivities of both components decrease as the fraction of the larger, less-mobile CF4 in the system is increased. Singlet and pair distribution functions were also calculated. The simulations predict preferential adsorption of CF4 in the straight channels and methane in the zigzag channels.

引用

页码：6469 / 6473

页数：5

共 31 条

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