Paper Citing NAMD - Abstract
Yogesh, R.; Behera, R. N.
Molecular Dynamics Simulations of Micellization of Alkyl Ethoxylate
ASIAN JOURNAL OF CHEMISTRY, 24:5785-5788, DEC 2012
Micellization of the non-ionic surfactants alkyl ethoxylate(poly oxyethylene alcohols C12H25(OC2H4)(4)OH) has been studied using atomistic explicit-solvent molecular dynamics simulations. The simulations were carried out in a wide range of surfactant concentrations (ca. 0.05 M-0.9 M) above the critical micelle concentration. An analysis of the number of cluster formed with time showed that all the system studied aggregated into a small number of cluster rapidly within about 200 ps and then the clusters aggregated into a spherical type micelle (in most of the cases) in about 1 ns. Various system properties are analyzed to predict trends with variation of concentration, chain lengths, etc. It is observed that variation of chain lenghts (both polar as well as non-polar part) has a significant influence in the system properties. The implicit-solved molecular dynamics study of the same system with dielectric constants 80 and 30 indicated that implicit-solvent model is not able to capture the phenomena of micellization property.
