Coarse-grained simulation of amphiphilic self-assembly

MICHEL, D. J. and CLEAVER, D. J. (2007). Coarse-grained simulation of amphiphilic self-assembly. Journal of chemical physics, 126, 034506.

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Abstract

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.

Item Type:	Article
Additional Information:	© 2007 American Institute of Physics
Research Institute, Centre or Group - Does NOT include content added after October 2018:	Materials and Engineering Research Institute > Modelling Research Centre > Materials Modelling group
Identification Number:	https://doi.org/10.1063/1.2423020
Page Range:	034506
Depositing User:	Ann Betterton
Date Deposited:	27 Mar 2007
Last Modified:	18 Mar 2021 14:32
URI:	https://shura.shu.ac.uk/id/eprint/887

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