Atomic level and coarse-grained simulation of long chain alkyl sulfonate: Micelle self-assembly

A series of long runs were performed on pentadecyl sulfonate/water systems using both atomic level and coarse-grained approaches. Surfactant micelle fusion was observed with coarse-grained approach; however, the atomic scale study did not reach the equilibrium even at long timescales. The shape of micellar aggregate appeared as to be prolate spheroidal rather than spherical. The aggregation number, hydrocarbon tails and water properties were also examined. The comparison data obtained from atomic level and coarse-grained are in agreement with previous reports. In this report self-assembly of micelle formation is discussed. We state that the growth of micelles occurs by gradually coalescence of micellar aggregates. We suggest that with coarse-grained approach equilibrium is achieved at dispersed initial configuration and therefore, the model is ideally suited to describe the dynamical nature of the self-assembly of surfactants.