Molecular Dynamic Simulation of Micellar Solutions:
A Coarse-Grain Model

S. V. Burov, N. P. Obrezkov, A. A. Vanin, and E. M. Piotrovskaya^†

St. Petersburg State University, Universitetskii pr. 26, St. Petersburg, 198504 Russia

Received April 18, 2007

Abstract—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.

DOI: 10.1134/S1061933X08010018

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