MOLECULAR-DYNAMICS CONSIDERATION OF THE MUTUAL THERMALIZATION OF GUEST MOLECULES IN ZEOLITES

被引：45

作者：

FRITZSCHE, S

HABERLANDT, R

KAERGER, J

PFEIFER, H

WOLFSBERG, M

机构：

[1] KARL MARX UNIV, SEKT PHYS, O-7010 LEIPZIG, GERMANY

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

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 171卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(90)80058-L

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：

Molecular dynamics (MD) is applied to simulate methane self-diffusion in a model zeolite ZK4. It is found that the mutual interaction of the adsorbed molecules is sufficient to guarantee their thermalization, so that in first-order considerations, the energy exchange with the zeolite framework may be neglected. © 1990.

引用

页码：109 / 113

页数：5

共 16 条

[1] Allan M.P., 1987, COMPUTER SIMULATION
[2] [Anonymous], 1981, COMPUTER SIMULATION
[3] MOLECULAR STATISTICAL CALCULATION OF THERMODYNAMIC ADSORPTION CHARACTERISTICS OF ZEOLITES USING ATOM-ATOM APPROXIMATION .1. ADSORPTION OF METHANE BY ZEOLITE NAX
BEZUS, AG
KISELEV, AV
LOPATKIN, AA
DU, PQ
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1978, 74 : 367 - 379
[4] Breck D. W, 1974, ZEOLITE MOL SIEVES
[5] DELARA EC, 1989, STUD SURF SCI CATAL, V49, P753
[6] MOLECULAR-DYNAMICS STUDIES ON ZEOLITES .4. DIFFUSION OF METHANE IN SILICALITE
DEMONTIS, P
FOIS, ES
SUFFRITTI, GB
QUARTIERI, S
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (10) : 4329 - 4334
[7] Hirschfelder JO, 1954, MOL THEORY GASES LIQ
[8] JUNE PL, IN PRESS J PHYS CHEM
[9] ON THE COMPARISON BETWEEN MACROSCOPIC AND NMR MEASUREMENTS OF INTRACRYSTALLINE DIFFUSION IN ZEOLITES
KARGER, J
RUTHVEN, DM
[J]. ZEOLITES, 1989, 9 (04): : 267 - 281
[10] NMR SELF-DIFFUSION STUDIES IN ZEOLITE SCIENCE AND TECHNOLOGY
KARGER, J
PFEIFER, H
[J]. ZEOLITES, 1987, 7 (02): : 90 - 107

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