A computational approach to refine and analyze polymer crystal structures is presented, where both intra- and intermolecular interactions are simultaneously optimized by minimizing the total crystal potential energy in cartesian coordinates and utilizing a full-atom force field. The advantages of the present methodology are illustrated through several applications, including very recent results concerning the polymorphism of isotactic polypropylene. Some features of the computer program for molecular mechanics CHAMP, developed in our laboratory, are also described.

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

MEILLE, STEFANO VALDO
1994-01-01

Abstract

A computational approach to refine and analyze polymer crystal structures is presented, where both intra- and intermolecular interactions are simultaneously optimized by minimizing the total crystal potential energy in cartesian coordinates and utilizing a full-atom force field. The advantages of the present methodology are illustrated through several applications, including very recent results concerning the polymorphism of isotactic polypropylene. Some features of the computer program for molecular mechanics CHAMP, developed in our laboratory, are also described.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/660614
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