MD - Simulation of diffusion of methane in zeolites of type LTA

被引：15

作者：

Fritzsche, S ^{[1
]}

Gaub, M ^{[1
]}

Haberlandt, R ^{[1
]}

Hofmann, G ^{[1
]}

机构：

[1] UNIV LEIPZIG, FAK PHYS & GEOWISSENSCH, INST THEORET PHYS, D-04109 LEIPZIG, GERMANY

来源：

JOURNAL OF MOLECULAR MODELING | 1996年 / 2卷 / 09期

关键词：

MD; zeolites; diffusion processes;

D O I：

10.1007/s0089460020286

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Using molecular dynamical computer simulations (MD) the dynamics of kinetic processes in zeolites will be discussed on a molecular level. Small changes in lattice parameters can cause dramatical changes in the diffusion coefficient. The presence of cations Na+, Ca2+ also strongly influences the diffusion. Changes of the self-diffusivities will be discussed that appear if a vibrating lattice instead of a rigid one is used. Nonequilibrium simulations show the correlation between transport-diffusion and self-diffusion in zeolites.

引用

页码：286 / 292

页数：7

共 18 条

[1] Allen M. P., 1989, COMPUTER SIMULATION
[2] 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 - +
[3] 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
[4] MOLECULAR-DYNAMICS INVESTIGATION OF THE DIFFUSION OF METHANE IN A CUBIC SYMMETRY ZEOLITE OF TYPE-ZK4
DEMONTIS, P
SUFFRITTI, GB
[J]. CHEMICAL PHYSICS LETTERS, 1994, 223 (04) : 355 - 362
[5] AN MD STUDY ON THE CORRELATION BETWEEN TRANSPORT DIFFUSION AND SELF-DIFFUSION IN ZEOLITES
FRITZSCHE, S
HABERLANDT, R
KARGER, J
[J]. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 1995, 189 : 211 - 220
[6] MOLECULAR-DYNAMICS CONSIDERATION OF THE MUTUAL THERMALIZATION OF GUEST MOLECULES IN ZEOLITES
FRITZSCHE, S
HABERLANDT, R
KAERGER, J
PFEIFER, H
WOLFSBERG, M
[J]. CHEMICAL PHYSICS LETTERS, 1990, 171 (1-2) : 109 - 113
[7] The influence of changes in the framework on the diffusion in zeolites. Molecular dynamics simulations
Fritzsche, S.
[J]. PHASE TRANSITIONS, 1994, 52 (2-3) : 169 - 190
[8] INFLUENCE OF EXCHANGEABLE CATIONS ON THE DIFFUSION OF NEUTRAL DIFFUSANTS IN ZEOLITES OF TYPE LTA - AN MD STUDY
FRITZSCHE, S
HABERLANDT, R
KARGER, J
PFEIFER, H
HEINZINGER, K
WOLFSBERG, M
[J]. CHEMICAL PHYSICS LETTERS, 1995, 242 (03) : 361 - 366
[9] ON THE DIFFUSION MECHANISM OF METHANE IN A CATION-FREE ZEOLITE OF TYPE ZK4
FRITZSCHE, S
HABERLANDT, R
KARGER, J
PFEIFER, H
HEINZINGER, K
[J]. CHEMICAL PHYSICS, 1993, 174 (02) : 229 - 236
[10] FRITZSCHE S, 1994, STUD SURF SCI CATAL, V84, P2139

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