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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 language | English |
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Article number | 031301(R) |
Journal | Physical Review E (PRE) |
Volume | 89 |
Issue number | 3 |
DOIs | |
Publication status | Published - 10 Mar 2014 |
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Dive into the research topics of 'Quantifying the effects of neglecting many-body interactions in coarse-grained models of complex fluids'. Together they form a unique fingerprint.Projects
- 1 Finished
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Lock and Key colloids: Controlling Self Assembly via Depletion Forces
Wilding, N. & Jack, R.
Engineering and Physical Sciences Research Council
1/05/12 → 30/04/15
Project: Research council