Molecular dynamics simulation of some cyclic compounds solubilization into the nanometric core of Cetyltrimethylammonium Bromide micelle

• CTAB spherical micelle was studied by coarse-grained model of Molecular dynamic simulation.
• Solublization of some cyclic compounds within nanometric micelle was investigated, too.
• The results emphasize the existence of a cavity in the interior of the micelle with radius of 1.10 nm.
• Micelle size and shape alteration would take place during mounting the content of solubilizates.

Large-scale coarse grained molecular dynamics simulations were performed to investigate the self-assemblies of Cetyltrimethylammonium Bromide spherical micelle and the solubilization of four cyclic compounds; pyrrole, aniline, thiophene and cyclohexane within the nanometric micelle. Our results showed that solubilizates with lower polarity are located in the inner regions of micelle and materials with higher polarity are located at the outer areas of micelle and near to the surface. We observed that at low solubilizate content, these compounds are predominantly solubilized in a definite zone in the micelle and this does not significantly change micellar size and shape. With increasing of solubilizates content the location of solubilization is extended from one region to several regions into the micelle and the micelle is subjected to change in size and shape. Our findings are in good conformity with experimental results. It has also been deduced that micelle formation time is crucially bounded to solubilization stage.