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Liquid-phase parametrization and solidification in many-body dissipative particle dynamics

Published version
Peer-reviewed

Type

Article

Change log

Authors

Vanya, P 
Crout, P 
Sharman, J 
Elliott, JA 

Abstract

Many-body dissipative particle dynamics (MDPD) is a mesoscale method capable of reproducing liquid-vapour coexistence in a single simulation. Despite having been introduced more than a decade ago, this method remains broadly unexplored and, as a result, relatively unused for modelling of industrially important soft matter systems. In this work, we systematically investigate the structure and properties of an MDPD fluid. We show that, besides the liquid phase, the MDPD potential can also yield a gas phase and a thermodynamically stable solid phase with a bcc lattice, but lacking a proper stress-strain relation. For the liquid phase, we determine the dependence of density and surface tension on the interaction parameters, and devise a top-down parametrisation protocol for real liquids.

Description

Keywords

physics.chem-ph, physics.chem-ph, physics.comp-ph

Journal Title

Physical Review E

Conference Name

Journal ISSN

2470-0045
2470-0053

Volume Title

98

Publisher

American Physical Society (APS)

Rights

Publisher's own licence