218 citations · 2.9k across the 44 of their papers we have counts for
5 papers · 1 filter
Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems
Alessandro Coretti, Laura Scalfi, Camille Bacon +5
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perf…
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.…
Diffusion coefficient and shear viscosity of rigid water models
Sami Tazi, Alexandru Botan, Mathieu Salanne +3
We report the diffusion coefficient and viscosity of popular rigid water models: Two non polarizable ones (SPC/E with 3 sites, and TIP4P/2005 with 4 sites) and a polarizable one (D…
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…