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

F. Bartha, F. Bogár, A. Peeters, C. Van Alsenoy, V. Van Doren

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The force constants and elastic properties of some polymers are calculated with a full-electron, crystalorbital 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.

Original languageEnglish
Pages (from-to)10142-10150
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume62
Issue number15
DOIs
Publication statusPublished - Oct 15 2000

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Nylon (trademark)
Nylons
Polytetrafluoroethylene
Polytetrafluoroethylenes
Density functional theory
Polymers
elastic properties
polytetrafluoroethylene
teflon (trademark)
polymers
Degrees of freedom (mechanics)
Polyethylene
elongation
Carrier concentration
Polyethylenes
polyethylenes
Elongation
Elasticity
modulus of elasticity
degrees of freedom

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Density-functional calculations of the elastic properties of some polymer chains. / Bartha, F.; Bogár, F.; Peeters, A.; Van Alsenoy, C.; Van Doren, V.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 62, No. 15, 15.10.2000, p. 10142-10150.

Research output: Contribution to journalArticle

Bartha, F. ; Bogár, F. ; Peeters, A. ; Van Alsenoy, C. ; Van Doren, V. / Density-functional calculations of the elastic properties of some polymer chains. In: Physical Review B - Condensed Matter and Materials Physics. 2000 ; Vol. 62, No. 15. pp. 10142-10150.
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