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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/52858
Record Status
Checked
Record Id
52858
Title
Polycarbonate simulations with a density functional based force field
Contributors
P Ballone (Institut für Festkörperforschung, Jülich)
,
B Montanari (Institut für Festkörperforschung, Jülich)
,
RO Jones (Institut für Festkörperforschung, Jülich)
,
O Hahn (Max Planck Inst. )
Abstract
The results of density functional calculations of the structural and vibrational properties of molecules related to polycarbonate have been used to optimize the parameters describing a classical atomistic force field. This field has then been used in extensive Monte Carlo and molecular dynamics simulations of crystalline, amorphous, and liquid polycarbonate systems. Applications include thermal properties of crystal and liquid phases, the glass transition, and vibrational properties and surface structure of the amorphous material. Molecular dynamics calculations using both this force field (DF-ff) and one derived from MD simulations of liquids (liq-ff) describe reasonably well the structure factor of amorphous bisphenol A polycarbonate
Organisation
CCLRC
,
CSE
,
CSE-CMSG
Keywords
Materials
,
polycarbonate
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
J Phys Chem A
103, no. 27 (1999): 5387-5398.
doi:10.1021/jp9902598
1999
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