title: Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water.
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.
authors.forename: Aditya Wibawa
authors.initials: AW
authors.lastname: Sakti
authors.forename: Yoshifumi
authors.initials: Y
authors.lastname: Nishimura
authors.affiliation: Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST) , Chiyoda-ku, Tokyo 102-0075, Japan.|Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University , Kyoto 615-8520, Japan.
authors.forename: Hiromi
authors.identifier: 0000-0001-5646-2931
authors.initials: H
authors.lastname: Nakai