Quantum chemistry based force field for simulations of poly(vinylidene fluoride)

http://dx.doi.org/10.1021/ma9918295
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Publication Type abstract
School or College College of Engineering
Department Materials Science & Engineering
Creator Smith, Grant D.
Other Author Byutner, Oleksiy G.
Title Quantum chemistry based force field for simulations of poly(vinylidene fluoride)
Date 2000
Description A classical potential function for simulations of poly(vinylidene fluoride) (PVDF) based upon quantum chemistry calculations on PVDF oligomers has been developed. Quantum chemistry analysis of the geometries and conformational energies of 1,1,1,3,3-pentafluorobutane (PFB), 1,1,1,3,3,5,5,5-octofluoropentane (OFP), 2,2,4,4-tetrafluoropentane (TFP), and 2,2,4,4,6,6-hexafluoroheptane (HFH) was undertaken. In addition, an ab initio investigation of the energies of CF4?CF4 and CH4?CF4 dimers was performed. The classical potential function accurately reproduces the molecular geometries and conformational energies of the PVDF oligomers as well as intermolecular interactions between CH4 and CF4. To validate the force field, molecular dynamics simulations of a PVDF melts have been carried out at several temperatures. Simulation results are in good agreement with extant experimental data for PVT properties for amorphous PVDF as well as for PVDF chain dimensions.
Type Text
Publisher American Chemical Society
Volume 33
Issue 11
First Page 4264
Last Page 4270
Subject Poly(vinylidene fluoride) simulations; PVDF
Subject LCSH Quantum chemistry
Language eng
Bibliographic Citation Byutner, O. G., & Smith, G. D. (2000). Quantum chemistry based force field for simulations of poly(vinylidene fluoride). Macromolecules, 33(11), 4264-70.
Rights Management (c)American Chemical Society http://dx.doi.org/10.1021/ma9918295
Format Medium application/pdf
Identifier ir-main,7061
ARK ark:/87278/s6k07p15
Setname ir_uspace
Date Created 2012-07-30
Date Modified 2021-05-06
ID 707777
Reference URL https://collections.lib.utah.edu/ark:/87278/s6k07p15
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