Molecular dynamic simulation of micellar solutions: A coarse-grain model

摘要

Molecular dynamic simulation of surfactant solutions is performed using a coarse-grain model. Aqueous butyl-, octyl-, dodecyl-, and hexadecyltrimethylammonium chloride solutions are investigated. The polydispersity of micellar solutions and micelle structure are studied, and the degree of counterion binding is estimated. It is shown that, when studying solutions of ionic surfactants, it is necessary to correctly account for electrostatic interactions.