Journal Article

PreJuSER-24555

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Correction of finite size effects in molecular dynamics applied to the friction coefficient of a Brownian particle

Sutmann, G.FZJ* ; Steffen, B.FZJ*

2002
North Holland Publ. Co. Amsterdam

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Please use a persistent id in citations: doi:10.1016/S0010-4655(02)00308-9

Abstract: The friction coefficient of a fixed Brownian particle is calculated via an integration of the force-autocorrelation function obtained from molecular dynamics simulation. Due to finite size effects this correlation function decays exponentially to zero, which should not arise in the thermodynamic limit. An efficient way is proposed to overcome the limitation of a finite system and it is demonstrated that it is possible to reach a plateau value in the correlation function integral, which is very close to the friction coefficient determined by different methods. (C) 2002 Elsevier Science B.V. All rights reserved.

Keyword(s): J ; molecular dynamics (auto) ; finite size effects (auto) ; friction coefficient (auto) ; stochastic thermostat (auto) ; distribution functions (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Zentralinstitut für Angewandte Mathematik (ZAM)

Research Program(s):

1. Methoden und Systeme der Informationstechnik (I02)

Appears in the scientific report 2002

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