A Gay-Berne potential for dissimilar biaxial particles

被引：118
|
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
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