A Gay-Berne potential for dissimilar biaxial particles

被引：123

作者：

Berardi, R ^{[1
]}

Fava, C ^{[1
]}

Zannoni, C ^{[1
]}

机构：

[1] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 297卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(98)01090-2

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：

We present a generalized biaxial Gay-Berne potential describing the interaction between two arbitrary, not necessarily identical, (AB) ellipsoidal particles. The model does not rely on approximate combination rules like that of Berthelot, but the pair energy is nevertheless computed efficiently using molecular parameters, optimized for the homogeneous cases (AA) and (BB), such as their respective shape and interaction biaxialities. (C) 1998 Elsevier Science B.V. All rights reserved.

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页码：8 / 14

页数：7

相关论文

共 31 条

[1] CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].

ALLINGER, NL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8127-8134

[2]

Altmann S.A., 1986, Rotations, Quaternions and Double Groups

[3] A GENERALIZED GAUSSIAN OVERLAP MODEL FOR FLUIDS OF ANISOTROPIC PARTICLES [J].

AYTON, G ;

PATEY, GN .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (22) :9040-9047

[4] A molecular dynamics simulation study of the nematic-isotropic interface of a Gay-Berne liquid crystal [J].

Bates, MA ;

Zannoni, C .

CHEMICAL PHYSICS LETTERS, 1997, 280 (1-2) :40-45

[5] Computer simulation of bi-disperse liquid crystals: The effect of concentration on phase behaviour and structural properties [J].

Bemrose, RA ;

Care, CM ;

Cleaver, DJ ;

Neal, MP .

MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 1997, 299 :27-32

[6] A GENERALIZED GAY-BERNE INTERMOLECULAR POTENTIAL FOR BIAXIAL PARTICLES [J].

BERARDI, R ;

FAVA, C ;

ZANNONI, C .

CHEMICAL PHYSICS LETTERS, 1995, 236 (4-5) :462-468

[7] MONTE-CARLO INVESTIGATIONS OF A GAY-BERNE LIQUID-CRYSTAL [J].

BERARDI, R ;

EMERSON, APJ ;

ZANNONI, C .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1993, 89 (22) :4069-4078

[8]

BURNELL EE, 1998, IN PRESS CHEM REV

[9] APPLICATION OF A UNIVERSAL FORCE-FIELD TO MAIN GROUP COMPOUNDS [J].

CASEWIT, CJ ;

COLWELL, KS ;

RAPPE, AK .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (25) :10046-10053

[10] Extension and generalization of the Gay-Berne potential [J].

Cleaver, DJ ;

Care, CM ;

Allen, MP ;

Neal, MP .

PHYSICAL REVIEW E, 1996, 54 (01) :559-567

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