Sprik, MichielRoethlisberger, UrsulaKlein, Michael L.2006-02-272006-02-272006-02-27199710.1021/jp963333khttps://infoscience.epfl.ch/handle/20.500.14299/226140The nature of the orientational, translational, and conformational disorder exhibited by poly(tetrafluoroethylene) has been characterized with the help of mol. dynamics calcns. based on a new all-atom interaction potential function developed specifically for the perfluoroalkanes. The simulation has identified the following sequence of phenomena, which arise on heating the low-temp. cryst. phase: helical unwinding of chain segments, longitudinal jump diffusion of chains-without gauche defects-followed by generation of gauche defects. These observations accord well with exptl. data. [on SciFinder (R)]text::journal::journal article::research article