Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
6930282 | Journal of Computational Physics | 2016 | 21 Pages |
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.
Keywords
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Physical Sciences and Engineering
Computer Science
Computer Science Applications
Authors
Uliana Alekseeva, Roland G. Winkler, Godehard Sutmann,