2005•The proceedings of the JSME annual meetingOpen access

513 A mesoscopic simulation model for self-assembling amphiphilic molecules

Yasuhiro Inoue, Shu Takagi, Yoichiro Matsumoto

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Abstract

We develop a Stochastic Rotation Dynamics (SRD) model of amphiphilic molecules to study its spontaneous aggregation into micelles, vesicles and lamellar. In our talk, 1) we introduce a color method to take into account molecular interactions in SRD scale; 2) we discuss how we should determine parameters of SRD from two points of views. One is scales of time and space, and the other is the molecular potential energy; 3) we show a simulation result of self-assembling forms of amphiphilic molecules. Concluding remarks are given in the last. Our simulation results are roughly agreed with other mesoscopic simulations in a qualitative sense.

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We develop a Stochastic Rotation Dynamics (SRD) model of amphiphilic molecules to study its spontaneous aggregation into micelles, vesicles and lamellar. In our talk, 1) we introduce a color method to take into account molecular interactions in SRD scale; 2) we discuss how we should determine parameters of SRD from two points of views. One is scales of time and space, and the other is the molecular potential energy; 3) we show a simulation result of self-assembling forms of amphiphilic molecules. Concluding remarks are given in the last. Our simulation results are roughly agreed with other mesoscopic simulations in a qualitative sense.

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Available abstract

We develop a Stochastic Rotation Dynamics (SRD) model of amphiphilic molecules to study its spontaneous aggregation into micelles, vesicles and lamellar. In our talk, 1) we introduce a color method to take into account molecular interactions in SRD scale; 2) we discuss how we should determine parameters of SRD from two points of views. One is scales of time and space, and the other is the molecular potential energy; 3) we show a simulation result of self-assembling forms of amphiphilic molecules. Concluding remarks are given in the last. Our simulation results are roughly agreed with other mesoscopic simulations in a qualitative sense.

Key concepts: Mesoscopic physics, Amphiphile, Molecular dynamics, Amphiphilic molecule, Molecule, Statistical physics, Micelle, Nanotechnology

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