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 language | English |
|---|---|
| Pages (from-to) | 1362-1371 |
| Number of pages | 10 |
| Journal | Journal of Physical Chemistry B |
| Volume | 121 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 2017 Jan 23 |
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ASJC Scopus subject areas
- Surfaces, Coatings and Films
- Physical and Theoretical Chemistry
- Materials Chemistry
Cite this
Divide-and-conquer-type density-functional tight-binding simulations of hydroxide ion diffusion in bulk water. / Sakti, Aditya Wibawa; Nishimura, Yoshifumi; Nakai, Hiromi.
In: Journal of Physical Chemistry B, Vol. 121, No. 6, 23.01.2017, p. 1362-1371.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Divide-and-conquer-type density-functional tight-binding simulations of hydroxide ion diffusion in bulk water
AU - Sakti, Aditya Wibawa
AU - Nishimura, Yoshifumi
AU - Nakai, Hiromi
PY - 2017/1/23
Y1 - 2017/1/23
N2 - 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).
AB - 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).
UR - http://www.scopus.com/inward/record.url?scp=85019990502&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85019990502&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcb.6b10659
DO - 10.1021/acs.jpcb.6b10659
M3 - Article
VL - 121
SP - 1362
EP - 1371
JO - Journal of Physical Chemistry B Materials
JF - Journal of Physical Chemistry B Materials
SN - 1520-6106
IS - 6
ER -