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Polymers 2017, 9(3), 88;

Demixing by a Nematic Mean Field: Coarse-Grained Simulations of Liquid Crystalline Polymers

Materials Science Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439, USA
Institute for Molecular Engineering, The University of Chicago, Chicago, IL 60637, USA
School of Polymer Science and Engineering, Chonnam National University, Gwangju 500-757, Korea
División de Ciencias e Ingenierías, Campus León, Universidad de Guanajuato, Loma del Bosque 103, León, Guanajuato 37150, México
Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA
Authors to whom correspondence should be addressed.
Academic Editor: Martin Kröger
Received: 29 December 2016 / Accepted: 24 February 2017 / Published: 3 March 2017
(This article belongs to the Special Issue Semiflexible Polymers)
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Liquid crystalline polymers exhibit a particular richness of behaviors that stems from their rigidity and their macromolecular nature. On the one hand, the orientational interaction between liquid-crystalline motifs promotes their alignment, thereby leading to the emergence of nematic phases. On the other hand, the large number of configurations associated with polymer chains favors formation of isotropic phases, with chain stiffness becoming the factor that tips the balance. In this work, a soft coarse-grained model is introduced to explore the interplay of chain stiffness, molecular weight and orientational coupling, and their role on the isotropic-nematic transition in homopolymer melts. We also study the structure of polymer mixtures composed of stiff and flexible polymeric molecules. We consider the effects of blend composition, persistence length, molecular weight and orientational coupling strength on the melt structure at the nano- and mesoscopic levels. Conditions are found where the systems separate into two phases, one isotropic and the other nematic. We confirm the existence of non-equilibrium states that exhibit sought-after percolating nematic domains, which are of interest for applications in organic photovoltaic and electronic devices. View Full-Text
Keywords: liquid crystalline polymers; coarse grained models; polymer blends liquid crystalline polymers; coarse grained models; polymer blends

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Ramírez-Hernández, A.; Hur, S.-M.; Armas-Pérez, J.C.; Cruz, M.O.; de Pablo, J.J. Demixing by a Nematic Mean Field: Coarse-Grained Simulations of Liquid Crystalline Polymers. Polymers 2017, 9, 88.

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