337 citations · 1.9k across the 20 of their papers we have counts for
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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…
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.…
Solvation at Aqueous Metal Electrodes
David T. Limmer, Adam P. Willard, Paul A. Madden +1
We present a study of the solvation properties of model aqueous electrode interfaces. The exposed electrodes we study strongly bind water and have closed packed crystalline surface…
Including many-body effects in models for ionic liquids
Mathieu Salanne, Benjamin Rotenberg, Sandro Jahn +3
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these eff…
Water at an electrochemical interface - a simulation study
Adam P. Willard, Stewart K. Reed, Paul A. Madden +1
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the si…