89 citations · 533 across the 12 of their papers we have counts for
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Molecular dynamics simulations of metal-electrolyte interfaces under potential control
Linnéa Andersson, Chao Zhang
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of su…
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
Yunqi Shao, Matti Hellström, Are Yllö +4
Alkaline electrolyte solutions are important components in rechargeable batteries and alkaline fuel cells. As the ionic conductivity is thought to be a limiting factor in the perfo…
Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution
Thomas Sayer, Michiel Sprik, Chao Zhang
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…
Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution
Thomas Sayer, Chao Zhang, Michiel Sprik
Periodic supercell models of electric double layers formed at the interface between a charged surface and an electrolyte are subject to serious finite size errors and require certa…
Finite Field Methods for the Supercell Modelling of Charged Insulator-Electrolyte Interfaces
Chao Zhang, Michiel Sprik
Surfaces of ionic solids interacting with an ionic solution can build up charge by exchange of ions. The surface charge is compensated by a strip of excess charge at the border of…
Computing the dielectric constant of liquid water at constant dielectric displacement
Chao Zhang, Michiel Sprik
The static dielectric constant of liquid water is computed using classical force field based molecular dynamics simulation at fixed electric displacement D. The method to constrain…