[Published online Journal of Computer Chemistry, Japan Vol.15, 217-218, by J-STAGE]
<Title:> 分子動力学法を用いた4-n-alkyl-4′-cyanobiphenyl (nCB) の熱伝導率シミュレーション
<Author(s):> 高橋 祐貴, 石川 良, 大木 竜勝, 川内 進
<Corresponding author E-Mill:> skawauch(at)polymer.titech.ac.jp
<Abstract:> Thermal conductivity of 4-n-alkyl-4′-cyanobiphenyl (nCB) simulated by using molecular dynamics method. We modified the dihedral angle parameter and the LJ parameters of the original AMBER Force Field for nCB. The dihedral angle parameter was corrected by using quantum chemical calculation, and the LJ parameters were fitted to reproduce the experimental data. Thermal conductivity was calculated by Green-Kubo Method. MD calculation using the corrected force field gave good thermal conductivity close to experimental value and successfully reproduced the anisotropy of thermal conductivity in the liquid crystal phase.
<Keywords:> Thermal conductivity, Molecular Dynamics, Corrected force field, Anisotropy of thermal conductivity, Green-Kubo Method
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/6/15_2016-0054/_article/-char/ja/
<Title:> 分子動力学法を用いた4-n-alkyl-4′-cyanobiphenyl (nCB) の熱伝導率シミュレーション
<Author(s):> 高橋 祐貴, 石川 良, 大木 竜勝, 川内 進
<Corresponding author E-Mill:> skawauch(at)polymer.titech.ac.jp
<Abstract:> Thermal conductivity of 4-n-alkyl-4′-cyanobiphenyl (nCB) simulated by using molecular dynamics method. We modified the dihedral angle parameter and the LJ parameters of the original AMBER Force Field for nCB. The dihedral angle parameter was corrected by using quantum chemical calculation, and the LJ parameters were fitted to reproduce the experimental data. Thermal conductivity was calculated by Green-Kubo Method. MD calculation using the corrected force field gave good thermal conductivity close to experimental value and successfully reproduced the anisotropy of thermal conductivity in the liquid crystal phase.
<Keywords:> Thermal conductivity, Molecular Dynamics, Corrected force field, Anisotropy of thermal conductivity, Green-Kubo Method
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/6/15_2016-0054/_article/-char/ja/
