Molecular dynamics simulation of the sodium octanoate micelle in aqueous solution

A 20 ns molecular dynamics simulation was performed with a realistic model system of sodium octanoate micelles in aqueous solution. The system comprised three micellar aggregates, each containing 15 monomers, and 15 free octanoate monomers. The initial configuration relaxed within 2 ns, mostly due to the fusion of aggregates and the exchange of monomers between the aggregates and the solution. The process led to a decrease in the total number of octanoate clusters and to an increase in the average aggregation number and micellar radius, observations in agreement with experimental results.