The most important computational techniques employed to simulate the structure and properties of polymers at the miscroscopic level have been reviewed. They have been classified in quantum or classical methods depending on the expressions used to describe the interactions between the particles. Furthermore, the applicability of such modeling tools is shown with some results recently obtained by our group. More specifically, we show the applicability of classical methods to determine the crystal structure of polymers, to model the lamellar folding of nylons, to predict the stability of the supramolecular structures adopted by some surfactant·polyelectrolite self-assembled complexes and to investigate the diffusion of simple gases through polymeric matrices. The reliability of quantum methods has been illustrated displaying some studies devoted to study cooperative effects, specific interactions and spectroscopic parameters.
Computational methods; molecular simulation; polymers; theoretical study; classical mechanics and quantum mechanics
