A coarse-grained molecular dynamics simulation of a sodium dodecyl sulfate micelle in aqueous solution

Molecular dynamics simulations were performed for a sodium dodecyl sulfate micelle in water using a coarse-grained model. Each dodecyl sulfate molecule was represented using four interaction beads, one for hydrophilic head group and three for the dodecyl chain. A number of properties such as the micelle size and shape, and the water penetration in the hydrocarbon core were examined. The coarse-grained model was shown to closely reproduce the results of atomistic simulations for sodium dodecyl sulfate micelle.