MISC

1992年12月

FORCE-FIELDS, STRUCTURES, AND PROPERTIES OF POLY(VINYLIDENE FLUORIDE) CRYSTALS

MACROMOLECULES
  • N KARASAWA
  • ,
  • WA GODDARD

25
26
開始ページ
7268
終了ページ
7281
記述言語
英語
掲載種別
DOI
10.1021/ma00052a031
出版者・発行元
AMER CHEMICAL SOC

We report two new force fields for molecular dynamics simulations of poly(vinylidene 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(p) crystal. The second, the covalent shell model (MSXXS), was developed to also account for polarization. These force fields were used to predict structure and properties of nine stable structures of poly(vinylidene fluoride) crystals including the four experimentally observed forms plus a fifth crystal form suggested by Lovinger. In each case we used the force field to establish that the structure is mechanically stable and to predict cell parameters, elastic constants, dielectric constants, and piezoelectric constants.

リンク情報
DOI
https://doi.org/10.1021/ma00052a031
CiNii Articles
http://ci.nii.ac.jp/naid/80006860248
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:A1992KE27700031&DestApp=WOS_CPL
ID情報
  • DOI : 10.1021/ma00052a031
  • ISSN : 0024-9297
  • CiNii Articles ID : 80006860248
  • Web of Science ID : WOS:A1992KE27700031

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