A simulation model for amphiphilic molecules in a mesoscale solvent

We present a stochastic rotation dynamics model of amphiphilic molecules. Vesicle formation of amphiphilic molecules in a thermal fluctuating fluid is demonstrated in this paper. In the model, the interaction of amphiphilic molecules is represented by Lennard–Jones potentials, and stochastic rotation dynamics [T. Ihle, D.M. Kroll, Stochastic rotation dynamics: A Galilean-invariant mesoscopic model for fluid flow, Phys. Rev. E 63 (2001) 020201(R)] of mesoscopic particles has been adopted to reproduce the correct hydrodynamics of solvent fluids at the macroscopic scale. The amphiphilic molecules and the solvent particles interact via Boltzmann sampling of a color potential as suggested in a previous paper [Y. Inoue, Y. Chen, H. Ohashi, A mesoscopic simulation model for immiscible multiphase fluids, J. Comput. Phys. 201 (2004) 191] to reproduce a phase separation between hydrophobic atoms and solvent fluids. c © 2007 Elsevier Ltd. All rights reserved.