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Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution
Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England.
Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
2019 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 150, no 4, article id 041716Article in journal (Refereed) Published
Abstract [en]

Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counterions from the solution to form electric double layers. In a previous work [T. Sayer et al., J. Chem. Phys 147, 104702 (2017)], we reported on a classical force field based molecular dynamics study of a prototype model system, namely, a NaCl(111) slab interfaced with an aqueous NaCl solution on both sides. A serious hurdle in the simulation is that the finite width of the slab admits an electric field in the solid perturbing the theoretical charge balance at the interface of semi-infinite systems [half the surface charge density for NaCl(111)]. It was demonstrated that the application of a finite macroscopic field E canceling the internal electric field can recover the correct charge compensation at the interface. In the present work, we expand this method by applying a conjugate electric displacement field D. The benefits of using D instead of E as the control variable are two fold: it does not only speed up the convergence of the polarization in the simulation but also leads to a succinct expression for the biasing displacement field involving only structural parameters which are known in advance. This makes it feasible to study the charge compensating phenomenon of this prototype system with density functional theory based molecular dynamics, as shown in this work.

Place, publisher, year, edition, pages
2019. Vol. 150, no 4, article id 041716
National Category
Physical Chemistry
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URN: urn:nbn:se:uu:diva-377347DOI: 10.1063/1.5054843ISI: 000457414600022PubMedID: 30709267OAI: oai:DiVA.org:uu-377347DiVA, id: diva2:1291421
Funder
eSSENCE - An eScience CollaborationÅForsk (Ångpanneföreningen's Foundation for Research and Development)Available from: 2019-02-25 Created: 2019-02-25 Last updated: 2019-02-25Bibliographically approved

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