COMPUTING THE LOCATION AND ENERGETICS OF ORGANIC-MOLECULES IN MICROPOROUS ADSORBENTS AND CATALYSTS - A HYBRID APPROACH APPLIED TO ISOMERIC BUTENES IN A MODEL ZEOLITE

被引：106

作者：

FREEMAN, CM ^{[1
]}

CATLOW, CRA ^{[1
]}

THOMAS, JM ^{[1
]}

BRODE, S ^{[1
]}

机构：

[1] BASF AG, CENT INFORMAT, W-6700 LUDWIGSHAFEN, GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 186卷 / 2-3期

关键词：

D O I：

10.1016/S0009-2614(91)85119-H

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：

A new automated computational method, based on a blend of Monte Carlo and molecular dynamics with energy minimization procedures is described. Its utility is illustrated by reference to the behaviour of the various isomers of butene in a model ZSM-5 (silicalite I) catalyst.

引用

页码：137 / 142

页数：6

共 19 条

[1] ECKLUND EE, 1989, CHEMTECH, V19, P549
[2] MONTE-CARLO SIMULATION OF THE SOLVENT STRUCTURE IN CRYSTALS OF A HYDRATED CYCLIC PEPTIDE
HAGLER, AT
MOULT, J
OSGUTHORPE, DJ
[J]. BIOPOLYMERS, 1980, 19 (02) : 395 - 418
[3] CONSISTENT FORCE-FIELD STUDIES OF INTER-MOLECULAR FORCES IN HYDROGEN-BONDED CRYSTALS .2. BENCHMARK FOR THE OBJECTIVE COMPARISON OF ALTERNATIVE FORCE-FIELDS
HAGLER, AT
LIFSON, S
DAUBER, P
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (18) : 5122 - 5130
[4] COMPUTER SIMULATION STUDIES OF ZEOLITE STRUCTURE
Jackson, R. A.
Catlow, C. R. A.
[J]. MOLECULAR SIMULATION, 1988, 1 (04) : 207 - U27
[5] MOLECULAR STATISTICAL CALCULATION OF GAS-ADSORPTION BY SILICALITE
KISELEV, AV
LOPATKIN, AA
SHULGA, AA
[J]. ZEOLITES, 1985, 5 (04): : 261 - 267
[6] EQUATION OF STATE CALCULATIONS BY FAST COMPUTING MACHINES
METROPOLIS, N
ROSENBLUTH, AW
ROSENBLUTH, MN
TELLER, AH
TELLER, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (06) : 1087 - 1092
[7] MILLER SJ, 1990, S ADV FCC TECHNOL, V35, P685
[8] A COMPUTER SIMULATION OF THE ADSORPTION AND DIFFUSION OF BENZENE AND TOLUENE IN THE ZEOLITES THETA-1 AND SILICALITE
Nowak, A. K.
Cheetham, A. K.
Pickett, S. D.
Ramdas, S.
[J]. MOLECULAR SIMULATION, 1987, 1 (1-2) : 67 - 77
[9] CRYSTAL-STRUCTURE AND STRUCTURE-RELATED PROPERTIES OF ZSM-5
OLSON, DH
KOKOTAILO, GT
LAWTON, SL
MEIER, WM
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (15) : 2238 - 2243
[10] MOBILITY OF ADSORBED SPECIES IN ZEOLITES - A MOLECULAR-DYNAMICS SIMULATION OF XENON IN SILICALITE
PICKETT, SD
NOWAK, AK
THOMAS, JM
PETERSON, BK
SWIFT, JFP
CHEETHAM, AK
DENOUDEN, CJJ
SMIT, B
POST, MFM
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (04) : 1233 - 1236

← 1 2 →