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
N1 - Funding Information:
This study was supported in part by the FLAGSHIP2020 program of the Ministry of Education, Culture, Sports, Science and Technology (MEXT) within the priority study 5 (Development of new fundamental technologies for high-efficiency energy creation, conversion/storage, and use). One of the authors (A.W.S.) acknowledges financial support from the Yoshida Scholarship Foundation (YSF). Some simulations were partially conducted using the computer resources of the Research Center for Computational Science (RCCS) and of the K computer provided by the RIKEN Advanced Institute for Computational Science through the HPCI System Research project (Project ID: hp150267).
Publisher Copyright:
© 2017 American Chemical Society.
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
C2 - 28112934
AN - SCOPUS:85019990502
VL - 121
SP - 1362
EP - 1371
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
SN - 1089-5647
IS - 6
ER -