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Recent development in computer simulation of structure and physical properties of polymer crystals has been reviewed. Importance of combining simulation technique with X-ray analysis method was emphasized in the elucidation of crystal structure of polymers consisting of small crystallites with more or less irregular structure. Several examples were given for conformational analysis of polymer chains, determination of chain packing structure, and prediction of mechanical property as a function of temperature.

nihon kesshou gakkaishi/nihon kesshō gakkaishi

Frontiers in Crystal Chemistry: Prediction of Structures and Properties. Part 1. Prediction of Crystal Structures, Methods and Applications. Prediction of Structure and Physical Properties of Polymer Crystals.