Force fields, structures, and properties of poly(vinylidene fluoride) crystals

@inproceedings{Karasawa1992ForceFS,
  title={Force fields, structures, and properties of poly(vinylidene fluoride) crystals},
  author={Naoki Karasawa and William A Goddard},
  year={1992}
}
We report two new force fields for molecular dynamica simulations of poly(viny1idene fluoride), PVDF. The first, MSXX, was obtained with Hartree-Fock calculations of 1,1,1,3,3-pentafluorobutane plus experimental frequencies of the form I, crystal. The second, the covalent shell model (MSXXS), waa developed to also account for polarization. These force fields were used to predict structure and properties of nine stable structures of poly(viny1idene fluoride) crystals including the four… CONTINUE READING

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