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Brownian dynamics simulations with hard-body interactions: Spherical particles
KTH, Centres, Nordic Institute for Theoretical Physics NORDITA.
2012 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 137, no 16, 164108- p.Article in journal (Refereed) Published
Abstract [en]

A novel approach to account for hard-body interactions in (overdamped) Brownian dynamics simulations is proposed for systems with non-vanishing force fields. The scheme exploits the analytically known transition probability for a Brownian particle on a one-dimensional half-line. The motion of a Brownian particle is decomposed into a component that is affected by hard-body interactions and into components that are unaffected. The hard-body interactions are incorporated by replacing the affected component of motion by the evolution on a half-line. It is discussed under which circumstances this approach is justified. In particular, the algorithm is developed and formulated for systems with space-fixed obstacles and for systems comprising spherical particles. The validity and justification of the algorithm is investigated numerically by looking at exemplary model systems of soft matter, namely at colloids in flow fields and at protein interactions. Furthermore, a thorough discussion of properties of other heuristic algorithms is carried out.

Place, publisher, year, edition, pages
2012. Vol. 137, no 16, 164108- p.
Keyword [en]
Brownian dynamics simulations, Brownian particles, Force fields, Half-line, Model system, Protein interaction, Soft matter, Spherical particle, Transition probabilities
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-106930DOI: 10.1063/1.4761827ISI: 000310853800009ScopusID: 2-s2.0-84868369558OAI: diva2:574564

QC 20121206

Available from: 2012-12-06 Created: 2012-12-05 Last updated: 2013-08-27Bibliographically approved

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Eichhorn, Ralf
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