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 language | English |
|---|---|
| Pages (from-to) | 6047-6051 |
| Number of pages | 5 |
| Journal | Journal of Applied Physics |
| Volume | 50 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - Oct 1979 |
Fingerprint
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 journal › Article
}
TY - JOUR
T1 - AB INITIO CALCULATIONS OF THE DEFORMATION OF POLYETHYLENE.
AU - Crist, B.
AU - Ratner, Mark A
AU - Brower, A. L.
AU - Sabin, J. R.
PY - 1979/10
Y1 - 1979/10
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0018531252&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0018531252&partnerID=8YFLogxK
U2 - 10.1063/1.325723
DO - 10.1063/1.325723
M3 - Article
VL - 50
SP - 6047
EP - 6051
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 10
ER -