337 citations · 1.9k across the 20 of their papers we have counts for
21 papers
Charge fluctuations from molecular simulations in the constant-potential ensemble
Laura Scalfi, David T. Limmer, Alessandro Coretti +4
We revisit the statistical mechanics of charge fluctuations in capacitors. In constant-potential classical molecular simulations, the atomic charge of electrode atoms are treated a…
Water exchange at a hydrated platinum electrode is rare and collective
David T. Limmer, Adam P. Willard, Paul A. Madden +1
We use molecular dynamics simulations to study the exchange kinetics of water molecules at a model metal electrode surface -- exchange between water molecules in the bulk liquid an…
Polarization effects in ionic solids and melts
Mathieu Salanne, Paul A. Madden
Ionic solids and melts are compounds in which the interactions are dominated by electrostatic effects. However, the polarization of the ions also plays an important role in many re…
Thermal Conductivity of Simple Liquids:Origin of Temperature and Packing Fraction Dependences
Yoshiki Ishii, Keisuke Sato, Mathieu Salanne +2
The origin of both weak temperature dependence and packing fraction dependence of in the thermal conductivity of the simple Lennard-Jones (LJ) liquid is explored.…
The electric double layer has a life of its own
Céline Merlet, David T. Limmer, Mathieu Salanne +4
Using molecular dynamics simulations with recently developed importance sampling methods, we show that the differential capacitance of a model ionic liquid based double-layer capac…
Effect of dispersion interactions on the properties of LiF in condensed phases
Dario Corradini, Dario Marrocchelli, Paul A. Madden +1
Classical molecular dynamics simulations are performed on LiF in the framework of the polarizable ion model. The overlap-repulsion and polarization terms of the interaction potenti…