Computer simulation of structure and ferroelectric phase transition of vinylidene fluoride copolymers (1) vdf content dependence of the crystal structure

Abstract

Force field parameters of fluorine polymers have been refined so as to reproduce well the X-ray analyzed crystal structures and the observed IR/Raman spectra of various crystalline forms of poly (vinylidene fluoride) (PVDF). By using the thus established force field parameters, the crystal structure of the low-temperature phase of vinylidene fluoride-trifluoroethylene (VDF-TrFE) copolymers has been simulated. The VDF content dependence of the crystal structural parameters and the vibrational spectra could be reproduced reasonably by this computer simulation.

Key Words:

• Computer simulation
• vinylidene fluoride copolymers
• force field parameters
• crystal structure
• vibrational spectra
• polytrifluroethylene.