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

Authors
FEDCHENIA II WESTLUND PO CEGRELL U
Citation
Ii. Fedchenia et al., BROWNIAN DYNAMIC SIMULATION OF RESTRICTED MOLECULAR-DIFFUSION - THE SYMMETRICAL AND DEFORMED CONE MODELS, Molecular simulation, 11(6), 1993, pp. 373-393
Citations number
26
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular simulation → ACNP
ISSN journal
08927022
Volume
11
Issue
6
Year of publication
1993
Pages
373 - 393
Database
ISI
SICI code
0892-7022(1993)11:6<373:BDSORM>2.0.ZU;2-4
Abstract
Three different algorithms are presented for Brownian Dynamics simulat ions of diffusion on the unit sphere restricted by the intersection wi th a symmetric or distorted cone. The second rank time correlation fun ction 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 an d accuracy.