Local Structure of Semiflexible Polymer Melts

Kevin G. Honnell, John G. Curro, Kenneth S. Schweizer

Research output: Contribution to journalArticlepeer-review

Abstract

Polymer RISM (reference interaction site model) theory is used to examine the intermolecular radial distribution function and isothermal compressibility of semiflexible polymer melts. Chains are modeled as a series of linked, hard sites with a local bending energy proportional to the cosine of the bond angle. Chain stiffness is controlled by a single parameter, the persistence length, which may be matched to the material of interest. Comparisons of the predicted intermolecular radial distribution functions to the molecular dynamics results of G.S. Grest and K. Kremer for chains of 50, 100, and 150 sites show very good agreement on all length scales. Parametric studies as a function of chain length and chain stiffness reveal that as the characteristic stiffness is increased beyond three bond lengths, the radial distribution function and isothermal compressibility saturate, becoming relatively insensitive to chain length or stiffness.

Original languageEnglish (US)
Pages (from-to)3496-3505
Number of pages10
JournalMacromolecules
Volume23
Issue number14
DOIs
StatePublished - Jan 1 1990
Externally publishedYes

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

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