BROWNIAN DYNAMIC SIMULATION OF RESTRICTED MOLECULAR-DIFFUSION - THE SYMMETRICAL AND DEFORMED CONE MODELS

被引：15

作者：

FEDCHENIA, II ^{[1
]}

WESTLUND, PO ^{[1
]}

CEGRELL, U ^{[1
]}

机构：

[1] UNIV UMEA,DEPT MATH,S-90187 UMEA,SWEDEN

来源：

MOLECULAR SIMULATION | 1993年 / 11卷 / 06期

关键词：

BROWNIAN DYNAMICS; LANGEVIN EQUATIONS; ROTATIONAL DIFFUSION; QUATERNIONS; REORIENTATIONAL CORRELATION FUNCTIONS;

D O I：

10.1080/08927029308022521

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：

Three different algorithms are presented for Brownian Dynamics simulations of diffusion on the unit sphere restricted by the intersection with a symmetric or distorted cone. The second rank time correlation function K-2(t)=Sigma(n)[D-On(2)(theta(t), phi(t))D-*(On)2(theta(O), phi(O))] = [3[n(t)n(O)](2)-1]/2 has been determined. The three algorithms are compared and discussed with respect to computational efficiency and accuracy.

引用

页码：373 / 393

页数：21

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