100 citations · 244 across the 5 of their papers we have counts for
5 papers
PiNNwall: Heterogeneous Electrode Models from Integrating Machine Learning and Atomistic Simulation
Thomas Dufils, Lisanne Knijff, Yunqi Shao +1
Electrochemical energy storage always involves the capacitive process. The prevailing electrode model used in the molecular simulation of polarizable electrode-electrolyte systems…
Understanding the anomalously low dielectric constant of confined water: an ab initio study
Thomas Dufils, Christoph Schran, Ji Chen +3
Recent experiments have shown that the out-of-plane dielectric constant of water confined in nanoslits of graphite and hexagonal boron nitride (hBN) is vanishingly small. Despite e…
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…
A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations
Laura Scalfi, Thomas Dufils, Kyle Reeves +2
Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics si…
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…