Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System

Hiromi Nakai, Aditya Wibawa Sakti, Yoshifumi Nishimura

研究成果: Article査読

32 被引用数 (Scopus)

抄録

The process of proton diffusion in liquid water was investigated using molecular dynamics (MD) simulations, and the total energy and atomic forces were evaluated by the divide-and-conquer-type density-functional tight-binding (DC-DFTB) method. The effectiveness of this approach was confirmed by comparing the computational time of water clusters with conventional treatments. The unit cell employed herein, which contained 523 water molecules and 1 excess proton, was moderately large in comparison with those used in previous studies. The reasonable accuracy obtained by using this unit cell was confirmed by examining the temperature fluctuation. The diffusion coefficients for the vehicular and Grotthuss processes were accurately reproduced by the DC-DFTB-MD simulations with the unit cell containing 523 water molecules. Furthermore, the energy barriers were evaluated from the temperature dependence of the diffusion coefficient for each process. The calculated barrier for Grotthuss diffusion was in good agreement with the experimental value.

本文言語English
ページ(範囲)217-221
ページ数5
ジャーナルJournal of Physical Chemistry B
120
1
DOI
出版ステータスPublished - 2016 1 14

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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