89 citations · 533 across the 12 of their papers we have counts for
12 papers
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…
Importance of the ion-pair lifetime in polymer electrolytes
Harish Gudla, Yunqi Shao, Supho Phunnarungsi +2
Ion-pairing is commonly considered as a culprit for the reduced ionic conductivity in polymer electrolyte systems. However, this simple thermodynamic picture should not be taken li…
Electromechanics of the liquid water vapour interface
Chao Zhang, Michiel Sprik
Two collective properties distinguishing the thin liquid water vapour interface from the bulk liquid are the anisotropy of the pressure tensor giving rise to surface tension and th…
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…
Coupling of surface chemistry and electric double layer at TiO electrochemical interfaces
Chao Zhang, Jürg Hutter, Michiel Sprik
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electr…
Experimental and molecular dynamics study of the ionic conductivity in aqueous LiCl electrolytes
Are Yllö, Chao Zhang
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical mol…
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…
Computing the Helmholtz Capacitance of Charged Insulator-Electrolyte Interfaces from the Supercell Polarization
Chao Zhang
Supercell modelling of an electrical double layer (EDL) at electrified solid-electrolyte interfaces is a challenge. The net polarization of EDLs arising from the fixed chemical com…
Note: On the dielectric constant of nanoconfined water
Chao Zhang
Investigations of dielectric properties of water in nanoconfinement are highly relevant for various applications. Here, using a simple capacitor model, we show that the low dielect…
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…