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

Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

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).

Original languageEnglish
Pages (from-to)1362-1371
Number of pages10
JournalJournal of Physical Chemistry B
Volume121
Issue number6
DOIs
Publication statusPublished - 2017 Jan 23

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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