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

Abstract

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 comparing the third virial coefficient $B_3$ for a complex fluid with that of an approximate coarse-grained model described by a pair potential. To obtain $B_3$ we introduce a new technique which expresses its value in terms of the measured volume-dependent asymptote of a certain structural function. 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 polymer and highly size-asymmetrical colloid-polymer mixtures.

13 pages, 8 figures

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• Three-body critical Casimir forces
• Coarse-graining polymer solutions: a critical appraisal of single- and multi-site models
• Correction of coarse-graining errors by a two-level method: application to the Asakura-Oosawa model
• Coarse-grained depletion potentials for anisotropic colloids: application to lock-and-key systems
• Virial coefficients and demixing in the Asakura-Oosawa model
• Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions
• The solvent mediated interaction potential between solute particles: Theory and applications