A MOLECULAR-DYNAMICS SIMULATION OF THE TEMPERATURE-DEPENDENCE OF THE DIFFUSION OF METHANE IN SILICALITE

被引：24

作者：

KAWANO, M

VESSAL, B

CATLOW, CRA

机构：

[1] UNIV KEELE, DEPT CHEM, KEELE ST5 5BG, STAFFS, ENGLAND

[2] JGC CORP, KINUURA RES CTR, HANDA SI, AICHI, JAPAN

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1992年 / 12期

关键词：

D O I：

10.1039/c39920000879

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular dynamics (MD) methods can accurately predict the diffusion coefficients of hydrocarbons in zeolites; these techniques are used to construct an Arrhenius plot for the diffusion of methane in silicalite and the results agree accurately with experimental data. The success of the work confirms that simulation methods are predictive tools in modelling diffusion in molecular sieves.

引用

页码：879 / 880

页数：2

共 10 条

[1]

Allen M.P., 1987, COMPUTER SIMULATION

[2] MICRODYNAMICS OF METHANE, ETHANE AND PROPANE IN ZSM-5-TYPE ZEOLITES [J].

CARO, J ;

BULOW, M ;

SCHIRMER, W ;

KARGER, J ;

HEINK, W ;

PFEIFER, H ;

ZDANOV, SP .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 1985, 81 :2541-2550

[3] MOLECULAR-DYNAMICS STUDIES OF HYDROCARBON DIFFUSION IN ZEOLITES [J].

CATLOW, CRA ;

FREEMAN, CM ;

VESSAL, B ;

TOMLINSON, SM ;

LESLIE, M .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1991, 87 (13) :1947-+

[4] COMPUTER MODELING OF SILICATES [J].

CATLOW, CRA ;

CORMACK, AN .

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 1987, 6 (03) :227-250

[5] MOLECULAR-DYNAMICS STUDIES ON ZEOLITES .3. DEHYDRATED ZEOLITE-A [J].

DEMONTIS, P ;

SUFFRITTI, GB ;

QUARTIERI, S ;

FOIS, ES ;

GAMBA, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (04) :867-871

[6] MOLECULAR SIMULATION OF METHANE AND BUTANE IN SILICALITE [J].

GOODBODY, SJ ;

WATANABE, K ;

MACGOWAN, D ;

WALTON, JPRB ;

QUIRKE, N .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1991, 87 (13) :1951-1958

[7] COMPUTER SIMULATION STUDIES OF ZEOLITE STRUCTURE [J].

Jackson, R. A. ;

Catlow, C. R. A. .

MOLECULAR SIMULATION, 1988, 1 (04) :207-U27

[8] COMPUTER SIMULATION OF THE LOCATION OF PARA-XYLENE IN SILICALITE [J].

Pickett, S. D. ;

Nowak, A. K. ;

Cheetham, A. K. ;

Thomas, J. M. .

MOLECULAR SIMULATION, 1989, 2 (4-6) :353-360

[9] MOBILITY OF ADSORBED SPECIES IN ZEOLITES - A MOLECULAR-DYNAMICS SIMULATION OF XENON IN SILICALITE [J].

PICKETT, SD ;

NOWAK, AK ;

THOMAS, JM ;

PETERSON, BK ;

SWIFT, JFP ;

CHEETHAM, AK ;

DENOUDEN, CJJ ;

SMIT, B ;

POST, MFM .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (04) :1233-1236

[10] A MOLECULAR-DYNAMICS STUDY OF METHANE IN ZEOLITE NAY [J].

YASHONATH, S ;

DEMONTIS, P ;

KLEIN, ML .

CHEMICAL PHYSICS LETTERS, 1988, 153 (06) :551-556

← 1 →