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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    Link to published version:: 10.1063/1.2423020

    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: Materials and Engineering Research Institute > Polymers Nanocomposites and Modelling Research Centre > Materials and Fluid Flow Modelling Group
    Identification Number: 10.1063/1.2423020
    Depositing User: Ann Betterton
    Date Deposited: 27 Mar 2007
    Last Modified: 21 Dec 2010 11:32
    URI: http://shura.shu.ac.uk/id/eprint/887

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