Structure of solid poly(tetrafluoroethylene): a computer simulation study of chain orientational, translational, and conformational disorder

The 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)]

Published in:
Journal of Physical Chemistry B, 101, 15, 2745-2749

 Record created 2006-02-27, last modified 2020-10-28

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