Paper Info
Title
Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats.
Abstract
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe–Andersen allow for simulations at elevated viscosity. We discuss suitable choices for time steps and finite-size effects which arise in the limit of very small simulation boxes. We also argue that if colloidal systems are considered as opposed to atomistic systems, the gap between microscopic and macroscopic simulations regarding time and length scales is significantly smaller. We propose a novel reduced-order technique for the coupling to the macroscopic solver, which allows us to approximate a non-linear stress–strain relation efficiently and thus further reduce computational effort of microscopic simulations.
Year
DOI
Venue
2018
10.1016/j.cpc.2017.10.016
Computer Physics Communications
Keywords
Field
DocType
Shear flow,Heterogeneous multiscale methods,Molecular dynamics,Discontinuous Galerkin method,Soft matters
Statistical physics,Discontinuous Galerkin method,Bottleneck,Coupling,Computer science,Thermostat,Molecular dynamics,Solver,Shear flow,Particle
Journal
Volume
ISSN
Citations 
224
0010-4655
0
PageRank 
References 
Authors
0.34
4
7
Name
Order
Citations
PageRank
S. Stalter100.34
L. Yelash251.12
N. Emamy300.34
Antonia Statt400.34
M. Hanke500.34
Mária Lukácová-Medvid'ová692.70
Peter Virnau718019.44