Calculated interfacial free energies and hetrogeneous nucleation of isotactic polypropylene

Michael P. Howard; Scott T. Milner

doi:10.1021/ma400703m

Calculated interfacial free energies and hetrogeneous nucleation of isotactic polypropylene

Michael P. Howard, Scott T. Milner

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

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 language	English (US)
Pages (from-to)	6600-6612
Number of pages	13
Journal	Macromolecules
Volume	46
Issue number	16
DOIs	https://doi.org/10.1021/ma400703m
State	Published - Aug 27 2013

All Science Journal Classification (ASJC) codes

Organic Chemistry
Polymers and Plastics
Inorganic Chemistry
Materials Chemistry

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10.1021/ma400703m

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title = "Calculated interfacial free energies and hetrogeneous nucleation of isotactic polypropylene",

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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T1 - Calculated interfacial free energies and hetrogeneous nucleation of isotactic polypropylene

AU - Howard, Michael P.

AU - Milner, Scott T.

PY - 2013/8/27

Y1 - 2013/8/27

N2 - 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.

AB - 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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JO - Macromolecules

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Calculated interfacial free energies and hetrogeneous nucleation of isotactic polypropylene

Abstract

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