Monte Carlo simulation of spatio-temporal organization of amphiphiles in water and air-water interface

Abstract

Following the Larson prescription for modelling amphiphilic molecules in ternary microemulsions, we develop a microscopic lattice model for a pseudo-ternary system consisting of amphiphiles, water and air, where water is separated from the air above by a sharp well defined interface. We investigate, through extensive Monte Carlo (MC) computer simulation, the dependence of the spatio-temporal organization of the amphiphiles in this model complex fluid in various regimes of amphiphile concentration, temperature and the length of the hydrophobic tails of the amphiphiles. We also study the average orientational order, the average vertical extension and the distribution of the vertical extensions of the amphiphiles, for several different values of their concentration and chain length, over a wide range of temperature. We compare our results with the corresponding results of laboratory experiments.