A molecular dynamics study of structural stability of spherical SDS micelle as a function of its size

In order to investigate stability of spherical sodium dodecyl sulfate micelle in water, molecular dynamics calculations have been performed for the micelle of various sizes. Size-dependence of the micelle structure such as asphericity, Voronoi polyhedron, and radial density profile has been analyzed in detail from a viewpoint of geometrical instability found in it, i.e., direct exposition of the hydrophobic group to water observed for small micelles and cavity formation in the center of large micelles.