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

DJ Ashton and NB Wilding, JOURNAL OF CHEMICAL PHYSICS, 140, 244118 (2014).

DOI: 10.1063/1.4883718

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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