Theory of the Crystallization of Hard Polymeric Chains in an Orienting Field

We apply a recently proposed density functional theory (DFT) for hard polymeric chains to study the influence of a quadrupolar orienting field on the freezing of model polymers. We find that a “disorienting” field, mimicking elongational flow, promotes crystallization, while an “orienting” field, wh...

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Bibliographic Details
Published in:Macromolecules 2004-01, Vol.37 (2), p.662-669
Main Authors: Sushko, Nazar, van der Schoot, Paul, Michels, M. A. J
Format: Article
Language:English
Subjects:
Applied sciences
Crystallization
Exact sciences and technology
Organic polymers
Physicochemistry of polymers
Properties and characterization
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Summary:We apply a recently proposed density functional theory (DFT) for hard polymeric chains to study the influence of a quadrupolar orienting field on the freezing of model polymers. We find that a “disorienting” field, mimicking elongational flow, promotes crystallization, while an “orienting” field, which corresponds to longitudinal shear flow, destabilizes the crystal phase. We also investigate the relative stability of two close-packed crystal lattice types, face-centered cubic and hexagonal close-packed. Geometrical effects, such as the orientation of the field with respect to the main axes of the crystal, play an important role in stabilizing one crystal type over another.
ISSN:0024-9297
1520-5835
DOI:10.1021/ma034864r