Density-functional calculations of the elastic properties of some polymer chains

被引:19
作者
Bartha, F
Bogár, F
Peeters, A
Van Alsenoy, C
Van Doren, V
机构
[1] Univ Szeged, Dept Theoret Phys, H-6720 Szeged, Hungary
[2] Lab Natl Fdn Canc Res, D-91058 Erlangen, Germany
[3] Univ Instelling Antwerp, Dept Chem, B-2610 Wilrijk, Belgium
[4] Univ Antwerp, Dept Phys, B-2020 Antwerp, Belgium
关键词
D O I
10.1103/PhysRevB.62.10142
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The force constants and elastic properties of some polymers are calculated with a full-electron, crystal-orbital density functional method. Calculations are carried out on single helical chains of polyethylene, polytetrafluoroethylene (teflon), polyglycine (nylon-2), and nylon-3. The longitudinal elastic moduli are obtained both from the Hessian and by direct elongation relaxations. The different degrees of freedom of the polymers are ranked according to their contributions to the elastic response. It is shown, that a proper choice of the internal coordinates makes it possible to keep some of them frozen during the process without a considerable loss of elasticity.
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收藏
页码:10142 / 10150
页数:9
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