Calculated interfacial free energies and hetrogeneous nucleation of isotactic polypropylene

Michael P. Howard, Scott Thomas Milner

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The surface free energy of crystalline isotactic polypropylene (iPP) and the interfacial free energy of crystalline iPP with a featureless Hamaker constant matched surface are determined by an all-atom lattice dynamics method including contributions from phonons treated quantum-mechanically and analytical "tail corrections" for long-ranged dispersion forces. The relative magnitudes of quantum effects, tail corrections, and finite system size effects on the surface free energy are assessed. The surface tension of iPP melt and the interfacial tension of iPP melt with a featureless substrate are determined from all-atom molecular dynamics simulations. We apply these results to a heterogeneous "cylindrical cap" nucleus on a featureless substrate, for which a contact angle of 79 ± 3 is found. This value is in reasonable agreement with analysis of quiescent crystallization of commercial iPP samples, and thus lends support to the cylindrical cap model for heterogeneous nucleation.

Original languageEnglish (US)
Pages (from-to)6600-6612
Number of pages13
JournalMacromolecules
Volume46
Issue number16
DOIs
StatePublished - Aug 27 2013

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Polypropylenes
Free energy
Nucleation
Surface tension
Crystalline materials
Atoms
Lattice vibrations
Substrates
Phonons
Crystallization
Contact angle
Molecular dynamics
Computer simulation

All Science Journal Classification (ASJC) codes

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

Cite this

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abstract = "The surface free energy of crystalline isotactic polypropylene (iPP) and the interfacial free energy of crystalline iPP with a featureless Hamaker constant matched surface are determined by an all-atom lattice dynamics method including contributions from phonons treated quantum-mechanically and analytical {"}tail corrections{"} for long-ranged dispersion forces. The relative magnitudes of quantum effects, tail corrections, and finite system size effects on the surface free energy are assessed. The surface tension of iPP melt and the interfacial tension of iPP melt with a featureless substrate are determined from all-atom molecular dynamics simulations. We apply these results to a heterogeneous {"}cylindrical cap{"} nucleus on a featureless substrate, for which a contact angle of 79 ± 3 is found. This value is in reasonable agreement with analysis of quiescent crystallization of commercial iPP samples, and thus lends support to the cylindrical cap model for heterogeneous nucleation.",
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Calculated interfacial free energies and hetrogeneous nucleation of isotactic polypropylene. / Howard, Michael P.; Milner, Scott Thomas.

In: Macromolecules, Vol. 46, No. 16, 27.08.2013, p. 6600-6612.

Research output: Contribution to journalArticle

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