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Computer Simulation of LiquidsSecond Edition$
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Michael P. Allen and Dominic J. Tildesley

Print publication date: 2017

Print ISBN-13: 9780198803195

Published to Oxford Scholarship Online: November 2017

DOI: 10.1093/oso/9780198803195.001.0001

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Mesoscale methods

Mesoscale methods

Chapter:
(p.382) 12 Mesoscale methods
Source:
Computer Simulation of Liquids
Author(s):

Michael P. Allen

Dominic J. Tildesley

Publisher:
Oxford University Press
DOI:10.1093/oso/9780198803195.003.0012

Coarse-graining is an increasingly commonplace approach to study, as economically as possible, large-scale, and long-time phenomena. This chapter covers the main methods. Brownian and Langevin dynamics are introduced, with practical details of the solution of the modified equations of motion. Several techniques which aim to bridge the gap to the hydrodynamic regime are described: these include dissipative particle dynamics, multiparticle collision dynamics, and the lattice Boltzmann method. Several examples of program code are provided. In the last part of the chapter, the derivation of a coarse-grained potential from an atomistic one is considered using force-matching and structure-matching, and the limitations of these approaches are discussed.

Keywords:   Brownian-dynamics, Langevin-dynamics, dissipative-particle-dynamics, multiparticle-collision-dynamics, coarse-graining, adaptive-resolution, force-matching, structure-matching

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