Principal role of the stepwise aggregation mechanism in ionic surfactant solutions near the critical micelle concentration. Molecular dynamics study

J Phys Chem B. 2009 Aug 6;113(31):10715-20. doi: 10.1021/jp9025305.

Abstract

The validity of the assumption on the predominant contribution of the stepwise processes to the ionic micelle formation/destruction in the vicinity of critical micelle concentration was investigated by molecular dynamics simulation. A coarse-grained model was used to describe the surfactant/water mixture. The cluster size distribution was estimated directly from molecular dynamics simulations or obtained from a reduced set of kinetic equations. The good agreement between two approaches shows that the neglect of the terms responsible for cluster fusion/fission is fully justified and that such processes are less important than stepwise aggregation.