Divide-and-conquer-type density-functional tight-binding simulations of hydroxide ion diffusion in bulk water

Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai

研究成果: Article査読

25 被引用数 (Scopus)

抄録

The diffusion of the hydroxide ion in bulk water was examined by linear-scaling divide-and-conquer density-functional tight-binding molecular dynamics (DC-DFTB-MD) simulations using three different-sized unit cells that contained 522, 1050, and 4999 water molecules as well as one hydroxide ion. The repulsive potential for the oxygen-oxygen pair was improved by iterative Boltzmann inversion, which adjusted the radial distribution function of DFTB-MD simulations to that of the reference density functional theory-MD one. The calculated diffusion coefficients and the Arrhenius diffusion barrier were in good agreement with experimental results. The results of the hydroxide ion coordination number distribution and potential of mean force analyses supported a dynamical hypercoordination diffusion mechanism. (Graph Presented).

本文言語English
ページ(範囲)1362-1371
ページ数10
ジャーナルJournal of Physical Chemistry B
121
6
DOI
出版ステータスPublished - 2017 1 23

ASJC Scopus subject areas

  • 物理化学および理論化学
  • 表面、皮膜および薄膜
  • 材料化学

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