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Polymers 2017, 9(2), 48; doi:10.3390/polym9020048

Thermodynamics of a Compressible Maier-Saupe Model Based on the Self-Consistent Field Theory of Wormlike Polymer

1
School of Chemistry and Environment, Center of Soft Matter Physics and its Applications, Beihang University, Beijing 100191, China
2
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany
3
Department of Physics and Astronomy, University of Waterloo, Waterloo, ON N2L 3G1, Canada
*
Authors to whom correspondence should be addressed.
Academic Editor: Martin Kröger
Received: 20 December 2016 / Revised: 27 January 2017 / Accepted: 30 January 2017 / Published: 4 February 2017
(This article belongs to the Special Issue Semiflexible Polymers)
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Abstract

This paper presents a theoretical formalism for describing systems of semiflexible polymers, which can have density variations due to finite compressibility and exhibit an isotropic-nematic transition. The molecular architecture of the semiflexible polymers is described by a continuum wormlike-chain model. The non-bonded interactions are described through a functional of two collective variables, the local density and local segmental orientation tensor. In particular, the functional depends quadratically on local density-variations and includes a Maier–Saupe-type term to deal with the orientational ordering. The specified density-dependence stems from a free energy expansion, where the free energy of an isotropic and homogeneous homopolymer melt at some fixed density serves as a reference state. Using this framework, a self-consistent field theory is developed, which produces a Helmholtz free energy that can be used for the calculation of the thermodynamics of the system. The thermodynamic properties are analysed as functions of the compressibility of the model, for values of the compressibility realizable in mesoscopic simulations with soft interactions and in actual polymeric materials. View Full-Text
Keywords: self-consistent field theory; polymers; liquid crystals; Maier–Saupe; nematics self-consistent field theory; polymers; liquid crystals; Maier–Saupe; nematics
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Jiang, Y.; Greco, C.; Daoulas, K.C.; Chen, J.Z.Y. Thermodynamics of a Compressible Maier-Saupe Model Based on the Self-Consistent Field Theory of Wormlike Polymer. Polymers 2017, 9, 48.

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