Investigations of static properties of model bulk polymer fluids

Marvin Bishop, David Ceperley, H. L. Frisch, M. H. Kalos

Research output: Contribution to journalArticle

Abstract

The static properties of continuum, multichain systems are investigated by a "reptation" Monte Carlo algorithm. All beads interact via a repulsive (shifted) Lennard-Jones potential. In addition, nearest neighbors along chains are linked by a quasiharmonic potential which permits limited pair extensions. Chain lengths of 5, 10, 20, 32, 50, and 70 beads have been studied. Studies at densities of 0.1, 0.3, and 0.5 demonstrate that chain dimensions are compressed as the concentration is increased. Both the mean square end-to-end distance, 〈R2〉, and the mean square radius of gyration, 〈S2〉, have a power law dependence upon l-1, the number of bonds, with exponent approximately 1.16 for ρ=0.1 and 1.07 for ρ=0.3 and 0.5. 〈R2〉 and 〈S2〉 scale with density as ρ where γ∼-0.22±0.02 for long chains, in reasonable agreement with the scaling prediction of -0.25. The asphericity ratios, the pair correlation functions of the center of masses, and the extent of chain overlaps indicate the nonideal behavior of these systems.

Original languageEnglish (US)
Pages (from-to)3228-3235
Number of pages8
JournalThe Journal of Chemical Physics
Volume72
Issue number5
DOIs
StatePublished - 1979

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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