Ab initio calculations of the deformation of polyethylene

B. Crist*, M. A. Ratner, A. L. Brower, J. R. Sabin

*Corresponding author for this work

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

Ab initio H-F SCF quantum-mechanical calculations have been done to evaluate the energy of covalent bond deformation of a -CH2CH 2- ethylene repeat unit at strains up to ε=0.6. The computational scheme involves subtracting energies of axially strained normal paraffins (n-C3H8, n-C5H12, and n-C7H16) differing in length by one ethylene unit. At small strains it is found that the deformation is contributed to equally by C-C bond stretch and by CCC bond angle opening. At higher strains the majority of the deformation is accomplished by C-C stretch. The calculated elastic modulus is 405 GPa and the tensile strength of the polymer in the chain direction is 66 GPa. While both of these values are higher than previous estimates, it is believed that these quantities are the most reliable which have been calculated.

Original languageEnglish (US)
Pages (from-to)6047-6051
Number of pages5
JournalJournal of Applied Physics
Volume50
Issue number10
DOIs
StatePublished - Dec 1 1979

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polyethylenes
ethylene
covalent bonds
paraffins
tensile strength
self consistent fields
modulus of elasticity
energy
polymers
estimates

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Crist, B. ; Ratner, M. A. ; Brower, A. L. ; Sabin, J. R. / Ab initio calculations of the deformation of polyethylene. In: Journal of Applied Physics. 1979 ; Vol. 50, No. 10. pp. 6047-6051.
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Ab initio calculations of the deformation of polyethylene. / Crist, B.; Ratner, M. A.; Brower, A. L.; Sabin, J. R.

In: Journal of Applied Physics, Vol. 50, No. 10, 01.12.1979, p. 6047-6051.

Research output: Contribution to journalArticle

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