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

doi:10.1021/ma00109a026

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 journal › Article › peer-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 language	English (US)
Pages (from-to)	1528-1540
Number of pages	13
Journal	Macromolecules
Volume	28
Issue number	5
DOIs	https://doi.org/10.1021/ma00109a026
State	Published - Sep 1 1995

ASJC Scopus subject areas

Organic Chemistry
Polymers and Plastics
Inorganic Chemistry
Materials Chemistry

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10.1021/ma00109a026

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AU - Rajasekaran, J. J.

PY - 1995/9/1

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N2 - 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.

AB - 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.

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

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