Molecular dynamics simulations of AOT reverse micelles' self-assembly

Formation of reverse micelles in the water–hexane–AOT system has been investigated by molecular dynamics simulations. In order to optimize calculation strategy, the starting spatial disposition of components was assumed to be random. Such an approach was found to provide a lower dependence of final results on initial conditions as compared to the calculations using pre-assembled reverse micelles as a starting geometry. The calculated structural parameters of reverse micelles (such as their shape, size, and distribution of components) were found to agree with the available experimental data.