Development of a solvent-polarizable three-dimensional reference interaction-site model theory

Norio Yoshida, Tsuyoshi Yamaguchi

研究成果: ジャーナルへの寄稿記事

抜粋

Solvent polarization around a polar solute molecule plays an essential role in determining the electronic and thermodynamic properties of solutions. In this study, a solvent-polarizable model in response to solute polarization is proposed, which is coupled with a three-dimensional reference interaction-site model theory. The charge-response kernel is used to describe solvent polarizability, and four different coupling schemes are assessed. The most feasible behavior scheme among them is the one that incorporates responses not only to solute polarization but also to solute-induced solvent polarization. The numerical results indicated that solvent molecules near the polar solute show significant polarization, and therefore, the model proposed here is useful for considering the solvation process and thermodynamics of polar solute molecules.

元の言語英語
記事番号114108
ジャーナルJournal of Chemical Physics
152
発行部数11
DOI
出版物ステータス出版済み - 3 21 2020

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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