This research project proposes a theoretical-computational investigation of complex chemical systems using molecular dynamics simulations with classical potentials and ab initio electronic structure calculations. The main goal of the project is to study the formation of stable micellar clusters in alkylbenzenes/diiodomethane binary systems, an experimentally observed phenomenon still without a theoretical counterpart describing the details of the structure and the dynamics of the formed clusters. This detailed description can be obtained by means of molecular dynamics simulations with classical potentials, a part of which will be derived from ab initio calculations. This investigation is justifiable by its basic character, that aims to improve our understanding on self-assembling phenomena. The theoretical and experimental literature regarding aggregation colloids is dedicated almost exclusively to the aqueous solutions of amphiphilic solutes. On the one hand, these systems surely deserve that attention due to their technological importance, but in principle any system bearing anisotropic interactions of the solvent with respect to the solute, i.e., a strong interaction to part of the solute molecule (a small head) and a weak interaction to the rest of the molecule (a long tail), can form structures such as micelles, films and membranes. Thus, we propose the detailed study of a system that is apparently simple and yet capable of forming several self-organized structures.
News published in Agência FAPESP Newsletter about the scholarship: