87 citations · 133 across the 3 of their papers we have counts for
6 papers
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…