Hydrodynamics in adaptive resolution particle simulations: Multiparticle collision dynamics

被引：20

作者：

Alekseeva, Uliana ^{[1
,2
]}

Winkler, Roland G. ^{[3
]}

Sutmann, Godehard ^{[1
,4
]}

机构：

[1] Forschungszentrum Julich, IAS, JSC, Wilhelm Johnen Str, D-52425 Julich, Germany

[2] Forschungszentrum Julich, German Res Sch Simulat Sci GRS, D-52425 Julich, Germany

[3] Forschungszentrum Julich, IAS, Theoret Soft Matter & Biophys, D-52425 Julich, Germany

[4] Ruhr Univ Bochum, ICAMS, D-44801 Bochum, Germany

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 2016年 / 314卷

关键词：

Particle based hydrodynamics; Multi-particle collision dynamics; Molecular dynamics; Hybrid particle simulation; Adaptive resolution; MOLECULAR-DYNAMICS; REYNOLDS-NUMBER; FLOW; DIFFUSION; MIGRATION; POLYMERS; CHAINS; SOUND;

D O I：

10.1016/j.jcp.2016.02.065

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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. (C) 2016 Elsevier Inc. All rights reserved.

引用

页码：14 / 34

页数：21

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