100 citations · 496 across the 13 of their papers we have counts for
13 papers
Chemical pressure and vacancies in crystals under nonhydrostatic stress
Michiel Sprik
Inhomogeneous stress is a driving force for diffusion of vacancies in crystals. The other way around a non-uniform distribution of vacancies induces stress. The accepted theory of…
Thermodynamics of a compressible lattice gas crystal: Generalized Gibbs-Duhem equation and adsorption
Michiel Sprik
Compressible lattice gas models are used in material science to understand the coupling between composition and strain in alloys. The seminal work in this field is the 1973 Larché-…
On the chemical potential and grand potential density of solids under non-hydrostatic stress
Michiel Sprik
Non-hydrostatic stress has a peculiar effect on the phase equilibrium between solids and liquids. This was already pointed out by Gibbs. Gibbs derived his formulation of the condit…
Computational Amperometry of Nanoscale Capacitors in Molecular Simulations
Thomas Dufils, Michiel Sprik, Mathieu Salanne
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale c…
Finite field formalism for bulk electrolyte solutions
Stephen J. Cox, Michiel Sprik
The manner in which electrolyte solutions respond to electric fields is crucial to understanding the behavior of these systems both at, and away from, equilibrium. The present form…
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…
Simulating electrochemical systems by combining the finite field method with a constant potential electrode
Thomas Dufils, Guillaume Jeanmairet, Benjamin Rotenberg +2
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composi…
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…
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…
Water adsorption on the P-rich GaP(100) surface: Optical spectroscopy from first principles
Matthias M. May, Michiel Sprik
The contact of water with semiconductors typically changes its surface electronic structure by oxidation or corrosion processes. A detailed knowledge - or even control of - the sur…
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…