Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 24, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4883718
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Funding
- EPSRC [EP/F047800, EP/I036192]
- HEFCE's Strategic Research Infrastructure fund
- Engineering and Physical Sciences Research Council [EP/I036192/1] Funding Source: researchfish
- EPSRC [EP/I036192/1] Funding Source: UKRI
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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-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. (C) 2014 AIP Publishing LLC.
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