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Title: Three-body interactions in complex fluids: Virial coefficients from simulation finite-size effects

A simulation technique is described for quantifying the contribution of three-body interactions to the thermodynamical properties of coarse-grained representations of complex fluids. The method is based on a new approach for determining virial coefficients from the measured volume-dependent asymptote of a certain structural function. By comparing the third virial coefficient B{sub 3} for a complex fluid with that of an approximate coarse-grained model described by a pair potential, three body effects can be quantified. The strategy is applicable to both Molecular Dynamics and Monte Carlo simulation. Its utility is illustrated via measurements of three-body effects in models of star polymers and in highly size-asymmetrical colloid-polymer mixtures.
Authors:
;  [1]
  1. Department of Physics, University of Bath, Bath BA2 7AY (United Kingdom)
Publication Date:
OSTI Identifier:
22311284
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; APPROXIMATIONS; COLLOIDS; COMPUTERIZED SIMULATION; ELECTRIC UTILITIES; INTERACTIONS; MIXTURES; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; POLYMERS