COMPUTER-SIMULATION STUDY OF METHANE IN SILICALITE

被引：32

作者：

SMIRNOV, KS

机构：

[1] Institute of Physics, St. Petersburg State University, St. Petersburg

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 229卷 / 03期

关键词：

D O I：

10.1016/0009-2614(94)01030-7

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：

Characteristics of methane in silicalite were studied by a molecular dynamics technique. The model used takes all degrees of freedom of adsorbate molecules into account, while the zeolite framework was either rigid or flexible. The calculated heat of adsorption, diffusion coefficient, and spectral characteristics of the adsorbate are compared to experimental and previous theoretical data.

引用

页码：250 / 256

页数：7

共 22 条

[1] Allen M.P., 1987, COMPUTER SIMULATION, P145
[2] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH
BERENDSEN, HJC
POSTMA, JPM
VANGUNSTEREN, WF
DINOLA, A
HAAK, JR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) : 3684 - 3690
[3] MOLECULAR-DYNAMICS AND SPECTRA .1. DIATOMIC ROTATION AND VIBRATION
BERENS, PH
WILSON, KR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (09) : 4872 - 4882
[4] BURKERT U, 1982, ASC MONOGRAPH, V177
[5] MICRODYNAMICS OF METHANE, ETHANE AND PROPANE IN ZSM-5-TYPE ZEOLITES
CARO, J
BULOW, M
SCHIRMER, W
KARGER, J
HEINK, W
PFEIFER, H
ZDANOV, SP
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 1985, 81 : 2541 - 2550
[6] MOLECULAR-DYNAMICS STUDIES OF HYDROCARBON DIFFUSION IN ZEOLITES
CATLOW, CRA
FREEMAN, CM
VESSAL, B
TOMLINSON, SM
LESLIE, M
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1991, 87 (13): : 1947 - +
[7] THE DETERMINATION OF ZEOLITE CRYSTAL DIFFUSIVITY BY GAS-CHROMATOGRAPHY .2. EXPERIMENTAL
CHIANG, AS
DIXON, AG
MA, YH
[J]. CHEMICAL ENGINEERING SCIENCE, 1984, 39 (10) : 1461 - 1468
[8] A MOLECULAR-DYNAMICS STUDY OF DIFFUSION OF METHANE IN SILICALITE MOLECULAR-SIEVE AT HIGH DILUTION
DEMONTIS, P
SUFFRITTI, GB
MURA, P
[J]. CHEMICAL PHYSICS LETTERS, 1992, 191 (06) : 553 - 560
[9] MOLECULAR-DYNAMICS STUDIES ON ZEOLITES .6. TEMPERATURE-DEPENDENCE OF DIFFUSION OF METHANE IN SILICALITE
DEMONTIS, P
SUFFRITTI, GB
FOIS, ES
QUARTIERI, S
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (03) : 1482 - 1490
[10] DEMONTIS P, 1992, MODELLING STRUCTURE, P79

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