title: Coarse-grained simulation of amphiphilic self-assembly.
abstract: The authors present a computer simulation study of amphiphilic self-assembly performed using a computationally efficient single-site model based on Gay-Berne [J. Chem. Phys. 74, 3316 (1981)] 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 parametrization. This self-assembly is predominantly driven by the anisotropy of the amphiphile-solvent interaction, amphiphile-amphiphile dispersive interactions being found to be of secondary importance. While amphiphile concentration is the main determinant of phase stability, molecular parameters such as head group size and interaction strength also have measurable affects on system properties.
authors.affiliation: Materials and Engineering Research Institute, Sheffield Hallam University, Pond Street, Sheffield S1 1WB, United Kingdom.
authors.forename: David J
authors.initials: DJ
authors.lastname: Michel
authors.forename: Douglas J
authors.initials: DJ
authors.lastname: Cleaver
mesh_terms: D016880:Anisotropy; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D019277:Entropy; D008823:Micelles; D008956:Models, Chemical; D015233:Models, Statistical; D009010:Monte Carlo Method; D012984:Software; D012997:Solvents; D013997:Time Factors
chemical_list: D008823:Micelles; D012997:Solvents