Journal Article

FZJ-2016-02163

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Hydrodynamics in adaptive resolution particle simulations: Multiparticle collision dynamics

Alekseeva, U.FZJ* ; Winkler, R. G.FZJ* ; Sutmann, G. (Corresponding author)FZJ*

2016
Academic Press Orlando, Fla.

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Please use a persistent id in citations: doi:10.1016/j.jcp.2016.02.065

Abstract: A new adaptive resolution technique for particle-based multi-level simulations of fluids is presented. In the approach, the representation of fluid and solvent particles is changed on the fly between an atomistic and a coarse-grained description. The present approach is based on a hybrid coupling of the multiparticle collision dynamics (MPC) method and molecular dynamics (MD), thereby coupling stochastic and deterministic particle-based methods. Hydrodynamics is examined by calculating velocity and current correlation functions for various mixed and coupled systems. We demonstrate that hydrodynamic properties of the mixed fluid are conserved by a suitable coupling of the two particle methods, and that the simulation results agree well with theoretical expectations.

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Contributing Institute(s):

1. Theorie der Weichen Materie und Biophysik (IAS-2)
2. Theorie der Weichen Materie und Biophysik (ICS-2)
3. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 551 - Functional Macromolecules and Complexes (POF3-551) (POF3-551)
2. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)

Appears in the scientific report 2016

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; Nationallizenz ; No Authors Fulltext ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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