[Published online Journal of Computer Chemistry, Japan Vol.18, 236-238, by J-STAGE]
<Title:> 非平衡分子動力学法によるシアノビフェニル液晶の熱伝導機構の解明
<Author(s):> 佐々木 遼馬, 林 慶浩, 川内 進
<Corresponding author E-Mill:> kawauchi.s.aa(at)m.titech.ac.jp
<Abstract:> All-atom molecular dynamics were performed on 4-heptyl-4’-cyanobiphenyl (7CB) to study the mechanism of heat conduction in the nematic liquid crystal. The non-equilibrium molecular dynamics simulation using our amended force field for 7CB has reproduced the anisotropy of the thermal conductivity in the nematic phase of 7CB. Furthermore, the calculated Phonon density of state shows that the higher thermal conductivity parallel to the director than that perpendicular to the director is due to the heat conduction derived from the stretching vibration of the well-oriented covalent bonds.
<Keywords:> Liquid crystal, Molecular dynamics, Thermal conductivity, Phonon, Phonon density of state
<URL:> https://www.jstage.jst.go.jp/article/jccj/18/5/18_2019-0035/_article/-char/ja/
