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.


Download (725kB) | Preview
Link to published version::
Related URLs:


    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:
    Page Range: 034506
    Depositing User: Ann Betterton
    Date Deposited: 27 Mar 2007
    Last Modified: 18 Mar 2021 14:32

    Actions (login required)

    View Item View Item


    Downloads per month over past year

    View more statistics