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Volumn 99, Issue 1, 1993, Pages 597-604

A molecular dynamics simulation of polyethylene

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0010597614     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.465731     Document Type: Article
Times cited : (93)

References (46)
  • 7
    • 84951903639 scopus 로고    scopus 로고
    • Chap. 6 in Ref. 1
  • 18
    • 84951898084 scopus 로고    scopus 로고
    • Ph.D. dissertation, University of Utah, 1992
    • Pant, P.V.K.1
  • 23
    • 3042988525 scopus 로고
    • Allow for a gauche-trans energy difference of 2.5 kJ/mol and the gauche↔gauche and trans→gauche barriers are 14 kJ/mol
    • Although the actual values and their degree of transferability are not known with complete certainty, it is thought that the gauche-trans energy difference, the gauche↔gauche and trans→gauche barriers in butane are represented satisfactorily by 3.3, 17, and 14 kJ/mol, respectively [
    • (1977) J. Am. Chem. Soc , vol.99 , pp. 8127
    • Allinger, N.L.1
  • 25
    • 49549141675 scopus 로고
    • Thus the torsional potential used here probably underestimates the gauche↔gauche barrier somewhat
    • A number of simulations have been carried out using a potential where the gauche-trans energy difference and the trans→gauche barrier are similar to the values used here but where the gauche↔gauche barrier is ∼40 kJ/mol [
    • (1975) Chem. Phys. Lett , vol.30 , pp. 123
    • Ryckaert, J.P.1    Bellemans, A.2
  • 30
    • 0003693024 scopus 로고
    • The Chemical Thermodynamics of Organic Compounds
    • Jr., and G. C. Sinke, (Wiley, New York)
    • (1969)
    • Stull, D.R.1    Westrum, E.F.2
  • 38
    • 84951880853 scopus 로고    scopus 로고
    • Dr. Narten has furnished us with the [formula omitted] data in tabular form for this purpose
  • 39
    • 0003544037 scopus 로고    scopus 로고
    • Scaling Concepts in Polymer Physics
    • (Cornell, Ithaca, NY, 1979)
    • de Gennes, P.-G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.