AB INITIO CALCULATIONS OF THE DEFORMATION OF POLYETHYLENE.

B. Crist, Mark A Ratner, A. L. Brower, J. R. Sabin

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

Ab initio H-F SCF quantum-mechanical calculations of the energy of covalent bond deformation of a - CH//2CH//2 - ethylene repeat unit at strains up to epsilon equals 0. 6 are reported. The computational scheme involves subtracting energies of axially strained normal paraffins (n-C//3H//8, n-C//5H//1//2, and n-C//7H//1//6) differing in length by one ethylene unit. At small strains it is shown 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.

Original languageEnglish
Pages (from-to)6047-6051
Number of pages5
JournalJournal of Applied Physics
Volume50
Issue number10
DOIs
Publication statusPublished - Oct 1979

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physics and Astronomy (miscellaneous)

Cite this

AB INITIO CALCULATIONS OF THE DEFORMATION OF POLYETHYLENE. / Crist, B.; Ratner, Mark A; Brower, A. L.; Sabin, J. R.

In: Journal of Applied Physics, Vol. 50, No. 10, 10.1979, p. 6047-6051.

Research output: Contribution to journalArticle

Crist, B. ; Ratner, Mark 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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