Ab initio investigation of the Young's modulus of polyamide-6

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

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The Young's modulus of the α form of polyamide-6 has been calculated using the supermolecule model. The crystalline polymer was represented by a single-chain molecule, divided into a head, body, and tail part. The body of the model contains an even number of polyamide-6 units (4-16 units) and is representative for a polyamide-6 chain. The periodicity of the system was not explicitly taken into account, but in a few tests the effect of a linear constraint has been evaluated. An n-butyl and n-pentyl group have been used as head and tail, respectively. In a number of additional calculations the length of the head and tail has been varied. For all supermolecule models the equilibrium and elongated structures have been optimized using ab initio Hartree-Fock calculations with a 6-31G** basis set. From the energy values of the optimized structure a Young's modulus of 334 GPa has been extrapolated for both the unconstrained and linearly constrained models.

Original languageEnglish
Pages (from-to)32-38
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume91
Issue number1
DOIs
Publication statusPublished - Jan 5 2002

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modulus of elasticity
Elastic moduli
periodic variations
Polymers
Crystalline materials
Molecules
nylon 6
polymers
molecules
energy

Keywords

  • Ab initio calculations
  • Polyamides
  • Supermolecule model
  • Young's modulus

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Ab initio investigation of the Young's modulus of polyamide-6. / Peeters, Anik; Van Alsenoy, C.; Bartha, F.; Bogár, F.; Zhang, M. L.; Van Doren, V.

In: International Journal of Quantum Chemistry, Vol. 91, No. 1, 05.01.2002, p. 32-38.

Research output: Contribution to journalArticle

Peeters, A, Van Alsenoy, C, Bartha, F, Bogár, F, Zhang, ML & Van Doren, V 2002, 'Ab initio investigation of the Young's modulus of polyamide-6', International Journal of Quantum Chemistry, vol. 91, no. 1, pp. 32-38. https://doi.org/10.1002/qua.10481
Peeters, Anik ; Van Alsenoy, C. ; Bartha, F. ; Bogár, F. ; Zhang, M. L. ; Van Doren, V. / Ab initio investigation of the Young's modulus of polyamide-6. In: International Journal of Quantum Chemistry. 2002 ; Vol. 91, No. 1. pp. 32-38.
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