Molecular dynamics simulation of the diffusion coefficients of anthraquinone in poly(methyl methacrylate) swollen by supercritical carbon dioxide

Yoshio Iwai, Kai Nishiyama

研究成果: ジャーナルへの寄稿学術誌査読

抄録

The self-diffusion coefficients of anthraquinone in poly(methyl methacrylate) (PMMA) saturated with carbon dioxide were calculated by molecular dynamics simulations at 328.2 K and pressures of 13.1-20.2 MPa. The TraPPE potential model was adopted for anthraquinone and PMMA, and a single-site model was used for CO2. Ten initial configurations were prepared under similar calculation conditions using the NTP ensemble to examine the dependence of the diffusion coefficient of anthraquinone on the initial configuration. The diffusion trajectories of anthraquinone were subsequently calculated using the NTV ensemble. The jumping motion of anthraquinone was found to depend on the initial configuration, and was noted to be related to the amount of CO2 around anthraquinone, based on the analysis of the distribution functions of CO2 and PMMA around anthraquinone. The diffusion coefficients of anthraquinone were calculated by averaging the mean square displacements obtained using the ten initial configurations. The calculated self-diffusion coefficients of anthraquinone were in good agreement with the experimental data.

本文言語英語
ページ(範囲)417-423
ページ数7
ジャーナルJOURNAL OF CHEMICAL ENGINEERING OF JAPAN
54
8
DOI
出版ステータス出版済み - 8月 20 2021

!!!All Science Journal Classification (ASJC) codes

  • 化学 (全般)
  • 化学工学(全般)

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