A simulation model for amphiphilic molecules in a mesoscale solvent

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• 作者：Yasuhiro Inoue ; Shu Takagi ; Yoichiro Matsumoto
• 关键词：Stochastic rotation dynamics ; Multi-particle collision dynamics ; Amphiphilic fluid ; Vesicle
• 刊名：Computers and Mathematics with Applications
• 出版年：2008
• 期刊代码：37_08981221
• 类别：cp
• 出版时间：April 2008
• 卷：55
• 期：7
• 页码：1469-1480
• 文件大小：528 K

摘要

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.