Integral Equation Theory of Polymer Melts: Intramolecular Structure, Local Order, and the Correlation Hole

Kenneth S Schweizer, John G. Curro

Research output: Contribution to journalArticlepeer-review

Abstract

The authors' previously proposed microscopic, off-lattice theory of the equilibrium structure of dense polymer liquids is further developed in regard to the treatment of intramolecular polymer structure. A general scheme for self-consistently calculating the intramolecular and intermolecular pair correlations is outlined, along with the implementation of the integral equation theory for arbitrary ideal polymer models. A simple mathematical procedure for rigorously removing all unphysical intramolecular nonbonded monomer overlap is formulated in general and implemented for the freely jointed chain. The influence of the constant bond length and nonoverlapping constraints on the single-chain structure factor is studied numerically and discussed in the context of recent small-angle neutron-scattering experiments.

Original languageEnglish (US)
Pages (from-to)3070-3081
Number of pages12
JournalMacromolecules
Volume21
Issue number10
DOIs
StatePublished - Jan 1 1988
Externally publishedYes

ASJC Scopus subject areas

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

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