Structure-Property Correlations of Atomistic and Coarse-Grained Models of Polymer Melts

Kenneth S Schweizer, E. F. David, C. Singh, J. G. Curro, J. J. Rajasekaran

Research output: Contribution to journalArticlepeer-review

Abstract

The role of local chemical structure on interchain packing and thermodynamic properties is examined using polymer reference interaction site model (PRISM) integral equation theory. Chemically realistic rotational isomeric state model (RIS) level calculations are performed for polyethylene and isotactic and syndiotactic polypropelene. Results obtained from these calculations including the experimental estimations of melt solubility are compared with several numerical predictions of the semiflexible chain model and the analytical results of Gaussian thread liquid. It is found that within a homologous series of materials, appropriately calibrated coarse-grained descriptions can reproduce various structural and thermodynamic properties.

Original languageEnglish (US)
Pages (from-to)1528-1540
Number of pages13
JournalMacromolecules
Volume28
Issue number5
DOIs
StatePublished - Sep 1 1995

ASJC Scopus subject areas

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

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