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Materials 2018, 11(1), 83; https://doi.org/10.3390/ma11010083

Development of Coarse-Grained Liquid-Crystal Polymer Model with Efficient Electrostatic Interaction: Toward Molecular Dynamics Simulations of Electroactive Materials

1
Research Association of High-Throughput Design and Development for Advanced Functional Materials, Central 2, 1-1-1 Umezono, Tsukuba-shi, Ibaraki 305-8568, Japan
2
Panasonic Corporation, 3-4 Hikaridai, Seika-cho, Soraku-gun, Kyoto 619-0237, Japan
3
Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba-shi, Ibaraki 305-8568, Japan
4
Department of Physics, Faculty of Science, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka-shi, Fukuoka 819-0395, Japan
*
Author to whom correspondence should be addressed.
Received: 28 November 2017 / Revised: 30 December 2017 / Accepted: 3 January 2018 / Published: 6 January 2018
(This article belongs to the Special Issue Liquid Crystal-Assisted Advanced Functional Materials)
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Abstract

Liquid-crystal polymers (LCPs) are well known materials for functional sensor and actuators, because of their high-responsiveness to an electric field. Owing to their complex physical nature, however, the prediction of the functions of LCPs is a challenge. To attack this problem from a molecular point of view, a simulation study is a promising approach. In this work, for future applications of molecular dynamics simulations to problems involving an electric field, we develop an LCP model which consists of coarse-grained mesogenic molecules and smeared charges. For the smearing function of the electrostatic force, the Gauss error function is introduced. This smearing is optimized to attain a reasonable accuracy for phase transition phenomena of liquid crystal while numerical instabilities arising from the singularity of the Coulomb potential are circumvented. For swelling systems, our LCP model exhibits the characteristics of both liquid crystals and unentangled polymer chains; orientational order of the mesogenic units and Rouse-like relaxation dynamics. Our coarse-grained LCP model successfully incorporates electric charges and dipoles and is therefore applicable to problems concerning an electric field. View Full-Text
Keywords: liquid-crystal polymer; coarse-grained molecular dynamics; soft-core Gay-Berne model; smeared charge liquid-crystal polymer; coarse-grained molecular dynamics; soft-core Gay-Berne model; smeared charge
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Tagashira, K.; Takahashi, K.Z.; Fukuda, J.-I.; Aoyagi, T. Development of Coarse-Grained Liquid-Crystal Polymer Model with Efficient Electrostatic Interaction: Toward Molecular Dynamics Simulations of Electroactive Materials. Materials 2018, 11, 83.

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