Computer simulations of surfactant structures

Abstract

Computer simulations are continuing to enable significant progress to be made in research concerning the structure, dynamics and rheology of surfactant structures and how these parameters relate to the topics of surfactant self-assembly, micelles, amphiphilic monolayers, bilayers and oil solubilization. The best insight into self-assembly and oil solubilization has come from idealized models. For monolayers, quantitative agreement with experimental data has been achieved in predicting tilt transition, tilt angle and direction. A level of sophistication of simulations has been attained whereby perfect agreement with experiments is pursued on complex issues such as the ordering of the chain backbones in various monolayer phases. For bilayers, most relevant time scales may still be just outside the reach of standard molecular dynamics simulations; nevertheless, ingenious computational techniques that go beyond standard molecular dynamics and Monte Carlo simulations have enabled much faster progress than previously estimated.