The directional contact distance of two ellipsoids: Coarse-grained potentials for anisotropic interactions

被引：57

作者：

Paramonov, L ^{[1
]}

Yaliraki, SN ^{[1
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 19期

关键词：

D O I：

10.1063/1.2102897

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 obtain the distance of closest approach of the surfaces of two arbitrary ellipsoids valid at any orientation and separation measured along their intercenter vector. This directional distance is derived from the elliptic contact function. The geometric meaning behind this approach is clarified. An elliptic pair potential for modeling arbitrary mixtures of elliptic particles, whether hard or soft, is proposed based on this distance. Comparisons with Gay-Berne potentials are discussed. Analytic expressions for the forces and torques acting on the elliptic particles are given.

引用

页数：11

共 24 条

[1]

Allen M. P., 2009, Computer Simulation of Liquids

[2]

Allen MP, 1993, Advances in Chemical Physics, V86, P1, DOI DOI 10.1002/9780470141458.CH1

[3] Interfacing continuum and molecular dynamics: An application to lipid bilayers [J].

Ayton, G ;

Bardenhagen, SG ;

McMurtry, P ;

Sulsky, D ;

Voth, GA .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (15) :6913-6924

[4] 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

[5] GAUSSIAN MODEL POTENTIALS FOR MOLECULAR-INTERACTIONS [J].

BERNE, BJ ;

PECHUKAS, P .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (08) :4213-&

[6] The role of molecular shape in bilayer elasticity and phase behavior [J].

Brannigan, G ;

Tamboli, AC ;

Brown, FLH .

JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (07) :3259-3271

[7] 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

[8] Improving the density of jammed disordered packings using ellipsoids [J].

Donev, A ;

Cisse, I ;

Sachs, D ;

Variano, E ;

Stillinger, FH ;

Connelly, R ;

Torquato, S ;

Chaikin, PM .

SCIENCE, 2004, 303 (5660) :990-993

[9] Interaction potentials for soft and hard ellipsoids [J].

Everaers, R ;

Ejtehadi, MR .

PHYSICAL REVIEW E, 2003, 67 (04) :8

[10]

Frisch M. J., 2016, J AM CHEM SOC, DOI DOI 10.1021/JA205566W

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