Karasawa, Naoki and Goddard, William A., III (1992) Force fields, structures, and properties of poly(vinylidene fluoride) crystals. Macromolecules, 25 (26). pp. 7268-7281. ISSN 0024-9297. doi:10.1021/ma00052a031. https://resolver.caltech.edu/CaltechAUTHORS:20180720-124253609
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Abstract
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 forma 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.
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| Additional Information: | © 1992 American Chemical Society. Received June 25, 1992; Revised Manuscript Received August 24, 1992. We thank Jean-Marc Langlois and Dr. Murco N. Ringnalda (Schrödinger, Inc.) for carrying out the PS-Q calculations for charges. We also thank Dr. Siddharth Dasgupta for helpful discussions about fitting force fields and torsional potentials. This research was partially funded by Allied-Signal, BP America, Asahi Chemical, Asahi Glass, and Chevron Inc. These studies used the FPS 522, Alliant FX80/8, and Silicon Graphics 380/8 computers of the MSC/BI which were funded by grants from DOE/AICD, DARPA/ONR, NSF-DMR, and NSF-CHE. | ||||||||||||||||||||
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| Issue or Number: | 26 | ||||||||||||||||||||
| DOI: | 10.1021/ma00052a031 | ||||||||||||||||||||
| Record Number: | CaltechAUTHORS:20180720-124253609 | ||||||||||||||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20180720-124253609 | ||||||||||||||||||||
| Official Citation: | Force fields, structures, and properties of poly(vinylidene fluoride) crystals Naoki Karasawa and William A. III Goddard Macromolecules 1992 25 (26), 7268-7281 DOI: 10.1021/ma00052a031 | ||||||||||||||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||||||||||||
| ID Code: | 88064 | ||||||||||||||||||||
| Collection: | CaltechAUTHORS | ||||||||||||||||||||
| Deposited By: | George Porter | ||||||||||||||||||||
| Deposited On: | 23 Jul 2018 21:40 | ||||||||||||||||||||
| Last Modified: | 16 Nov 2021 00:23 |
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