Quantifying the effects of neglecting many-body interactions in coarse-grained models of complex fluids

Douglas J. Ashton, Nigel B. Wilding

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Abstract

We describe a general simulation scheme for assessing the thermodynamic consequences of neglecting many-body effects in coarse-grained models of complex fluids. The method exploits the fact that the asymptote of a simple-to-measure structural function provides direct estimates of virial coefficients. Comparing the virial coefficients of an atomistically detailed system with those of a coarse-grained version described by pair potentials, permits the role of many-body effects to be quantified. The approach is applied to two models: (i) a size-asymmetrical colloid-polymer mixture, and (ii) a solution of star polymers. In the latter case, coarse-graining to an effective fluid described by pair potentials is found to neglect important aspects of the true behavior.
Original languageEnglish
Article number031301(R)
JournalPhysical Review E (PRE)
Volume89
Issue number3
DOIs
Publication statusPublished - 10 Mar 2014

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virial coefficients
asymptotes
fluids
polymers
colloids
interactions
stars
thermodynamics
estimates
simulation

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Quantifying the effects of neglecting many-body interactions in coarse-grained models of complex fluids. / Ashton, Douglas J.; Wilding, Nigel B.

In: Physical Review E (PRE), Vol. 89, No. 3, 031301(R), 10.03.2014.

Research output: Contribution to journalArticle

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