This title appears in the Scientific Report :
2002
Please use the identifier:
http://dx.doi.org/10.1016/S0010-4655(02)00308-9 in citations.
Correction of finite size effects in molecular dynamics applied to the friction coefficient of a Brownian particle
Correction of finite size effects in molecular dynamics applied to the friction coefficient of a Brownian particle
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 lim...
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Personal Name(s): | Sutmann, G. |
---|---|
Steffen, B. | |
Contributing Institute: |
Zentralinstitut für Angewandte Mathematik; ZAM |
Published in: | Computer physics communications, 147 (2002) S. 374 - 377 |
Imprint: |
Amsterdam
North Holland Publ. Co.
2002
|
Physical Description: |
374 - 377 |
DOI: |
10.1016/S0010-4655(02)00308-9 |
Document Type: |
Journal Article |
Research Program: |
Methoden und Systeme der Informationstechnik |
Series Title: |
Computer Physics Communications
147 |
Subject (ZB): | |
Publikationsportal JuSER |
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. |