Microscopic Equations-of-State for Hydrocarbon Fluids: Effect of Attractions and Comparison with Polyethylene Experiments

John G. Curro, Arun Yethiraj, Kenneth S. Schweizer, John D. McCoy, Kevin G. Honnell

Research output: Contribution to journalArticlepeer-review

Abstract

Microscopic equations-of-state are developed for n-alkanes and polyethylene based on the polymer reference interaction site model (PRISM) integral equation theory and a generalized Flory approach. The molecules are modeled as a series of overlapping spheres (methylene groups ) with constant bond length and bond angles; internal rotations are accounted for by the rotational isomeric state approximation. The interaction between sites on different molecules is taken to be of the Lennard-Jones form. the thermodynamic properties of the fluid are obtained via standard perturbation.

Original languageEnglish (US)
Pages (from-to)2655-2662
Number of pages8
JournalMacromolecules
Volume26
Issue number11
DOIs
StatePublished - Jan 1 1993

ASJC Scopus subject areas

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

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