443 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR53 papers
- PHENIX laboratoryFR34 papers
- Sorbonne UniversitéFR33 papers
- Université de Picardie Jules VerneFR14 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR12 papers
- Université Paris-SaclayFR10 papers
- Laboratoire de Réactivité et Chimie des SolidesFR9 papers
- Université Pierre-et-Marie-CurieFR9 papers
- CEA Paris-SaclayFR8 papers
- Maison de la SimulationFR8 papers
- AlistoreFR7 papers
- Centre Interuniversitaire de Recherche et d’Ingénierie des MatériauxFR7 papers
13 papers · 1 filter
Brownian dynamics simulations of electric double-layer capacitors with tunable metallicity
Paul Desmarchelier, Alexandre P. dos Santos, Yan Levin +1
We introduce an efficient description of electrodes, characterized by their Thomas-Fermi screening length lTF inside the metal, for Brownian dynamics (BD) simulations of capacitors…
Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium Molecular Dynamics / Monte Carlo method with ions and solvent exchange
Jeongmin Kim, Benjamin Rotenberg
Ion partitioning between different compartments (\emph{e.g.} a porous material and a bulk solution reservoir), known as Donnan equilibrium, plays a fundamental role in various cont…
Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions
Jeongmi Kim, Luc Belloni, Benjamin Rotenberg
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical sim…
Charging dynamics of electric double layer nanocapacitors in mean-field
Ivan Palaia, Adelchi J. Asta, Megh Dutta +3
An electric double layer capacitor (EDLC) stores energy by modulating the spatial distribution of ions in the electrolytic solution that it contains. We determine the mean-field ti…
Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations
Thê Hoang Ngoc Minh, Gabriel Stoltz, Benjamin Rotenberg
Using Brownian dynamics simulations, we investigate the effects of confinement, adsorption on surfaces and ion-ion interactions on the response of confined electrolyte solutions to…
Frequency-dependent impedance of nanocapacitors from electrode charge fluctuations as a probe of electrolyte dynamics
Giovanni Pireddu, Benjamin Rotenberg
The frequency-dependent impedance is a fundamental property of electrical components. We show that it can be determined from the equilibrium dynamical fluctuations of the electrode…
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…
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…
Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions
Tzu-Yao Hsu, Guillaume Jeanmairet
Liquid states theories have emerged as a numerically efficient alternative to costly molecular dynamics simulations of electron transfer reactions in solution. In a recent paper [C…
Study of a water-graphene capacitor with molecular density functional theory
Guillaume Jeanmairet, Benjamin Rotenberg, Daniel Borgis +1
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way…
Towards more efficient supercapacitors: when experiments and simulations uncover the mechanisms on the nanometer scale
Benjamin Rotenberg, Mathieu Salanne, Patrice Simon
Supercapacitors are energy storage devices able to deliver electricity with a high power. They consist of porous carbon electrodes in a concentrated electrolyte. Charged is stored…
Charge storage in nanoporous carbons: The molecular origin of supercapacitance
Céline Merlet, Clarisse Péan, Mathieu Salanne +1
Supercapacitors are electric devices able to deliver a large power, enabling their use e.g. for the recovery of breaking energy in cars. This is achieved by using two carbon electr…
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…