Molecular dynamics simulation of micellar aggregates in aqueous solution of hexadecyl trimethylammonium chloride with different additives

Abstract

Molecular dynamics simulations of spherical and cylindrical micelles in aqueous solutions of hexadecyl trimethylammonium chloride with different additives (2-propanol, acetone and sodium benzoate) were carried out. A dependence of the local density of the particles (atoms, atom groups, and ions) on the distance from the center of the micelle was obtained. The stationary aggregate size and the surface area per surfactant polar head in the micelle were estimated.

Keywords:

• Molecular dynamics
• Cylindrical micelle
• Visco-elastic solution
• Hexadecyl trimethylammonium bromide
• CTAB

Acknowledgements

This work was partly supported by the Russian Foundation for Basic Research (grants 04-03-33050 and 06-03-42587-z) and the federal program ‘Leading Scientific Schools of the Russian Federation’ (grant NSh-5557.2006.3).