Development of coarse-grained liquid-crystal polymer model with efficient electrostatic interaction: Toward molecular dynamics simulations of electroactive materials

Kenji Tagashira, Kazuaki Z. Takahashi, Jun Ichi Fukuda, Takeshi Aoyagi

研究成果: Contribution to journalArticle査読

3 被引用数 (Scopus)

抄録

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.

本文言語英語
論文番号83
ジャーナルMaterials
11
1
DOI
出版ステータス出版済み - 1 6 2018

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

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