139 citations · 592 across the 11 of their papers we have counts for
12 papers
Effect of Frequency-Dependent Viscosity on Molecular Friction in Liquids
Henrik Kiefer, Domenico Vitali, Benjamin A. Dalton +2
The relation between the frequency-dependent friction of a molecule in a liquid and the hydrodynamic properties of the liquid is fundamental for molecular dynamics. We investigate…
Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tail
Laura Scalfi, Domenico Vitali, Henrik Kiefer +1
Finite-size effects are challenging in molecular dynamics simulations because they have significant effects on computed static and dynamic properties, in particular diffusion const…
Generalized Langevin Equation with a Non-Linear Potential of Mean Force and Non-Linear Memory Friction From a Hybrid Projection Scheme
Cihan Ayaz, Benjamin A. Dalton, Roland R. Netz
We introduce a hybrid projection scheme that combines linear Mori projection and conditional Zwanzig projection techniques and use it to derive a Generalized Langevin Equation (GLE…
A molecular perspective on induced charges on a metallic surface
Giovanni Pireddu, Laura Scalfi, Benjamin Rotenberg
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatic…
NMR relaxation rates of quadrupolar aqueous ions from classical molecular dynamics using force-field specific Sternheimer factors
Iurii Chubak, Laura Scalfi, Antoine Carof +1
The nuclear magnetic resonance (NMR) relaxation of quadrupolar nuclei is governed by the electric field gradient (EFG) fluctuations at their position. In classical molecular dynami…
Effect of the metallicity on the capacitance of gold - aqueous sodium chloride interfaces
Alessandra Serva, Laura Scalfi, Benjamin Rotenberg +1
Electrochemistry experiments have established that the capacitance of electrode-electrolyte interfaces is much larger for good metals such as gold and platinum than for carbon-base…
Microscopic origin of the effect of substrate metallicity on interfacial free energies
Laura Scalfi, Benjamin Rotenberg
We investigate the effect of the metallic character of solid substrates on solid-liquid interfacial thermodynamics using molecular simulations. Building on the recent development o…
On the Gibbs-Thomson equation for the crystallization of confined fluids
Laura Scalfi, Benoît Coasne, Benjamin Rotenberg
The Gibbs-Thomson (GT) equation describes the shift of the crystallization temperature for a confined fluid with respect to the bulk as a function of pore size. While this century…
Molecular Simulation of Electrode-Solution Interfaces
Laura Scalfi, Mathieu Salanne, Benjamin Rotenberg
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the…
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…
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…