COMPUTER SIMULATION STUDIES OF ZEOLITE STRUCTURE

被引：327

作者：

Jackson, R. A. ^{[1
]}

Catlow, C. R. A. ^{[1
]}

机构：

[1] Univ Keele, Dept Chem, Keele ST5 5BG, Staffs, England

来源：

MOLECULAR SIMULATION | 1988年 / 1卷 / 04期

关键词：

Energy minimization; potentials; zeolites; zeolite A; faujasite; silicalite;

D O I：

10.1080/08927028808080944

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：

This paper describes the use of lattice energy minimization to obtain structural information on zeolites. Examples are given of the use of this technique in the study of non-framework cation distributions, and in energy minimization of complete structures. The zeolites faujasite, zeolite A and silicalite are considered.

引用

页码：207 / U27

页数：20

共 19 条

[1]

Catlow C.R.A., 1976, AEREM2936 UKEA

[2]

CATLOW CRA, 1982, LECT NOTES PHYS, V166

[3] THEORY OF THE DIELECTRIC CONSTANTS OF ALKALI HALIDE CRYSTALS [J].

DICK, BG ;

OVERHAUSER, AW .

PHYSICAL REVIEW, 1958, 112 (01) :90-103

[4] NEAR ZERO COORDINATE CA2+ AND SR2+ IN ZEOLITE-A - CRYSTAL-STRUCTURES OF DEHYDRATED CA6-A AND SR6-A [J].

FIROR, RL ;

SEFF, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (10) :3091-3096

[5] A RAPIDLY CONVERGENT DESCENT METHOD FOR MINIMIZATION [J].

FLETCHER, R ;

POWELL, MJD .

COMPUTER JOURNAL, 1963, 6 (02) :163-&

[6] THEORY FOR FORCES BETWEEN CLOSED-SHELL ATOMS AND MOLECULES [J].

GORDON, RG ;

KIM, YS .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (06) :3122-&

[7]

Hope A.T.J., 1985, THESIS U LONDON UK

[8] LOCATION OF UNIVALENT CATIONS IN SYNTHETIC ZEOLITES OF Y-TYPE AND X-TYPE WITH VARYING SILICON TO ALUMINUM RATIO .2. DEHYDRATED POTASSIUM EXCHANGES FORMS [J].

MORTIER, WJ ;

BOSMANS, HJ ;

UYTTERHO.JB .

JOURNAL OF PHYSICAL CHEMISTRY, 1972, 76 (05) :650-&

[9]

Olson D., 1984, P 6 INT ZEOL C

[10] CRYSTAL-STRUCTURE AND STRUCTURE-RELATED PROPERTIES OF ZSM-5 [J].

OLSON, DH ;

KOKOTAILO, GT ;

LAWTON, SL ;

MEIER, WM .

JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (15) :2238-2243

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