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Hybrid solvation models for bulk, interface, and membrane: Reference interaction site methods coupled with density functional theory

S. Nishihara and M. Otani
Phys. Rev. B 96, 115429 – Published 18 September 2017
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Abstract

We present two hybrid solvation models for the calculation of the solvation structure with model 1 in a confined nanospace in bulk materials and model 2 at solid/liquid interfaces where an electrode is in contact with an electrolyte and a membrane is immersed into a solution. The hybrid theory is based on the reference interaction site method (RISM) for the solvent region. The electronic structure of a bulk material, an electrode, and a membrane is treated by density functional theory with the plane-wave basis and pseudopotentials technique. For model 1, we use the three-dimensional RISM (3D-RISM) by imposing a 3D periodic boundary condition on the system. However, for model 2, we reformulate the RISM by means of a two-dimensional boundary condition parallel to the surface and an open boundary condition normal to the surface. Four benchmark calculations are performed for the formaldehyde-water system, water packed into a zeolite framework, a NaCl solution in contact with an Al electrode, and an Al thin film immersed in a NaCl solution with different concentrations. The calculations are shown to be efficient and stable. Because of the flexibility of the RISM theory, the models are considered to be applicable to a wide range of solid/liquid interfaces.

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  • Received 20 June 2017
  • Revised 31 August 2017

DOI:https://doi.org/10.1103/PhysRevB.96.115429

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

Published by the American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

S. Nishihara1 and M. Otani2

  • 1ASTOM R&D, 2-3-13 Minami, Wako-shi Saitama 351-0104, Japan
  • 2National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba 305-8568, Japan

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Issue

Vol. 96, Iss. 11 — 15 September 2017

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