INFLUENCE OF EXCHANGEABLE CATIONS ON THE DIFFUSION OF NEUTRAL DIFFUSANTS IN ZEOLITES OF TYPE LTA - AN MD STUDY

被引：31

作者：

FRITZSCHE, S

HABERLANDT, R

KARGER, J

PFEIFER, H

HEINZINGER, K

WOLFSBERG, M

机构：

[1] MAX PLANCK INST CHEM,D-55128 MAINZ,GERMANY

[2] UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717

[3] UNIV CALIF IRVINE,INST SURFACE & INTERFACE SCI,IRVINE,CA 92717

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 242卷 / 03期

关键词：

D O I：

10.1016/0009-2614(95)00744-O

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 LTA type zeolites has been calculated from molecular dynamics simulations. Taking into account the polarization interaction of the exchangeable cations in the zeolite NaCaA with the methane molecules, the self-diffusion coefficients in NaCaA decrease by one order of magnitude in comparison with its cation-free analogue ZK4. The order of magnitude of the calculated values is in agreement with NMR data.

引用

页码：361 / 366

页数：6

共 21 条

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