Molecular dynamics simulation of AOT reverse micelles

Abstract

Reverse micelles of sodium bis(2-ethylhexyl)sulfosuccinate (AOT) in a nonpolar medium were studied by computer modelling using a coarse-grained approach. For various ratios of water to surfactant substance (SAS), the shape and molecular structure of micelles along with the characteristics of the rotational and translational dynamics were considered. Assuming an ellipsoidal shape for the aggregates, their geometric parameters were estimated. The radial profiles of the partial density, energy, normal component of pressure and local electric potential were calculated. The actual independence of the surface potential on SAS was observed in all aggregates. The influence of the aggregation number on the micelle properties was considered.