Three-body interactions in complex fluids: Virial coefficients from simulation finite-size effects
- Department of Physics, University of Bath, Bath BA2 7AY (United Kingdom)
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.
- OSTI ID:
- 22311284
- Journal Information:
- Journal of Chemical Physics, Vol. 140, Issue 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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