Microscopic and mesoscopic simulation of entropic micelles

Peter G. Bolhuis and Daan Frenkel

Physica A: Statistical Mechanics and its Applications, 1997, vol. 244, issue 1, 45-58

Abstract: We present simulations of a purely athermal model for surfactant solutions. Using semi-grand-ensemble simulations, we determine the (excess) free energy of micelles as a function of the cluster size. From this information,we compute the critical micelle concentration. Subsequently, we use the information of the dilute micellar system as input for a coarse-grained polydisperse hard-sphere simulation. The aim of this simulation is to study the effect of inter-micellar interactions on the size distribution. We find that, to a first approximation, the effect of these interactions can be accounted for by a mean-field theory — the size distribution of interacting micelles is equal to that of non-interacting micelles at a lower chemical potential. The techniques used in this paper can be used to simplify the numerical study of realistic models of surfactant solutions.

Date: 1997
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:244:y:1997:i:1:p:45-58

DOI: 10.1016/S0378-4371(97)00240-9

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