Ab initio calculation of the Young's modulus of α-polyamides

Anik Peeters, C. Van Alsenoy, F. Bartha, F. Bogár, M. L. Zhang, V. E. Van Doren

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

In earlier works the supermolecule model has been applied to the calculation of the Young's modulus of crystalline polyethylene and polyamide-6. In the supermolecule model a crystalline polymer is represented as a single finite chain divided into a head, body, and tail part. The body contains a number of monomer units and is representative for a polymer chain. In this article, this model has been used to study the geometric properties and the elastic moduli of the α form of other polyamides: polyamide-2 (or polyglycine), polyamide-3, polyamide-4, polyamide-11, and polyamide-6,6. All calculations have been performed with a linearly constrained body. The results have been compared to other theoretical and experimental results if available.

Original languageEnglish
Pages (from-to)303-310
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume87
Issue number5
DOIs
Publication statusPublished - Apr 20 2002

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Keywords

  • Supermolecule model
  • Young's modulus
  • α-polyamides

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Peeters, A., Van Alsenoy, C., Bartha, F., Bogár, F., Zhang, M. L., & Van Doren, V. E. (2002). Ab initio calculation of the Young's modulus of α-polyamides. International Journal of Quantum Chemistry, 87(5), 303-310. https://doi.org/10.1002/qua.10121