Experimental test of the validity of the use of the n-alkanes as model compounds for polyethylene

Stewart F. Parker, John Tomkinson, Dale A. Braden, Bruce S. Hudson

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

n-Alkanes are widely used as model compounds for the dynamics of the crystalline region of polyethylene; this use relies on the assumption of the transferability of the forcefield of the n-alkanes, a stringent test of this assumption is a comparison of the dispersion curves of the n-alkanes with those of polyethylene; the only direct measurements of the dispersion curves of polyethylene are for the v5 acoustic branch, the longitudinal acoustic mode (LAM), an in-plane skeletal mode of perdeuterated polyethylene; in the present work we have observed (by inelastic neutron scattering spectroscopy) and assigned (by the use of density functional theory calculations) the LAM modes of perdeuterated n-hexadecane in order to provide the first experimental test of the validity of the assumption.

Original languageEnglish (US)
Pages (from-to)165-166
Number of pages2
JournalChemical Communications
Issue number2
DOIs
StatePublished - Jan 21 2000

ASJC Scopus subject areas

  • Catalysis
  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Chemistry(all)
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry

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