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Coarse-grained simulation of amphiphilic self-assembly

By D. J. Michel and D. J. Cleaver

Abstract

<p>We present a computer simulation study of amphiphilic self assembly performed using a computationally efficient single-site model based on Gay-Berne and Lennard-Jones particles. Molecular dynamics simulations of these systems show that free self-assembly of micellar, bilayer and inverse micelle arrangements can be readily achieved for a single model parameterisation. This self-assembly is predominantly driven by the anisotropy of the amphiphile-solvent interaction, amphiphile-amphiphile interactions being found to be of secondary importance. While amphiphile concentration is the main determinant of phase stability, molecular parameters such as headgroup size and interaction strength also have measurable affects on system properties. </p

Year: 2007
OAI identifier: oai:shura.shu.ac.uk:887

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