APPLICATIONS OF MOLECULAR MECHANICS TO REFINE AND UNDERSTAND POLYMER CRYSTAL-STRUCTURES

A computational approach to refine and analyze polymer crystal structu res is presented, where both intra- and intermolecular interactions ar e simultaneously optimized by minimizing the total crystal potential e nergy in cartesian coordinates and utilizing a full-atom force field. The advantages of the present methodology are illustrated through seve ral applications, including very recent results concerning the polymor phism of isotactic polypropylene. Some features of the computer progra m for molecular mechanics CHAMP, developed in our laboratory, are also described.