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
58 papers
Bottlenecks in Hamiltonian-Adaptive Resolution Simulation Method for Modeling Interfaces
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
The Hamiltonian-Adaptive Resolution Simulation (H-AdResS) method allows to combine atomistic and particle-based coarse-grained models in a single simulation box, which makes it ver…
Accelerating charging dynamics of electric double-layer capacitors
Megh Dutta, Ivan Palaia, Emmanuel Trizac +1
Electric double-layer capacitors (EDLCs), consisting of an ionic fluid between two metallic electrodes, are electrochemical energy storage devices complementary to batteries, allow…
Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application to Porous Solids
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
Many natural phenomena involve processes that happen simultaneously at different characteristic length- and timescales. Typically, the region where the process of interest happens…
Spatially inhomogeneous delithiation in LiNiO2 positive electrode: the effect of X-rays dose
Francesco La Porta, Laurent Barthe, Anthony Beauvois +4
Operando synchrotron X-ray techniques have become essential tools for investigating rechargeable batteries as they provide real-time insights into electrochemical processes. Howeve…
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…
Nanoscale Mapping of Transition Metal Ordering in Individual LiNi0.5Mn1.5O4 Particles Using 4D-STEM ACOM Technique
Gozde Oney, Fayçal Adrar, Junhao Cao +8
The electrochemical performance of the spinel LiNi0.5Mn1.5O4, a high-voltage positive electrode material for Li-ion batteries, is influenced by the transition metal arrangement in…
Temperature dependent Resonant X-ray Inelastic Scattering at Ni L3-edge for NaNiO2 and LiNiO2
Quentin Jacquet, Kurt Kummer, Marie Guignard +4
LiNiO2 is a promising cathode material for Li-ion battery but its atomic and electronic structure is under debate. Indeed, two sets of Ni-O distances are identified from local stru…
Unsupervised Multi-Clustering and Decision-Making Strategies for 4D-STEM Orientation Mapping
Junhao Cao, Nicolas Folastre, Gozde Oney +4
This study presents a novel integration of unsupervised learning and decision-making strategies for the advanced analysis of 4D-STEM datasets, with a focus on non-negative matrix f…
Tunable membrane-less dielectrophoretic microfiltration by crossing interdigitated electrodes
Nicolas Ruyssen, Bastien Oliva, Lylian Challier +2
Separation is a crucial step in the analysis of living microparticles. In particular, the selective microseparation of phytoplankton by size and shape remains an open problem, even…
Stochastic density functional theory for ions in a polar solvent
Pierre Illien, Antoine Carof, Benjamin Rotenberg
In recent years, the theoretical description of electrical noise and fluctuation-induced effects in electrolytes has gained a renewed interest, enabled by stochastic field theories…
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…
A fundamental correlative spectroscopic study on LixNiO2 and NaNiO2
Quentin Jacquet, Nataliia Mozhzhukhina, Peter N. O. Gillespie +14
The intimate correlation between the local atomic arrangement and electronic states in Li-ion battery cathode materials plays a crucial role in determining their electrochemical pr…
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…
Computational Model for Predicting Particle Fracture During Electrode Calendering
Jiahui Xu, Brayan Paredes-Goyes, Zeliang Su +4
In the context of calling for low carbon emissions, lithium-ion batteries (LIBs) have been widely concerned as a power source for electric vehicles, so the fundamental science behi…
Improved ACOM pattern matching in 4D STEM through adaptive sub pixel peak detection and image reconstruction
Nicolas Folastre, Junhao Cao, Gozde Oney +7
The technique known as 4D-STEM has recently emerged as a powerful tool for the local characterization of crystalline structures in materials, such as cathode materials for Li-ion b…
Poisson-Nernst-Planck charging dynamics of an electric double layer capacitor: symmetric and asymmetric binary electrolytes
Ivan Palaia, Adelchi J. Asta, Megh Dutta +3
A parallel plate capacitor containing an electrolytic solution is the simplest model of a supercapacitor, or electric double layer capacitor. Using both analytical and numerical te…
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…
The Impact of Inter-grain Phases on the Ionic Conductivity of LAGP Solid Electrolyte Prepared by Spark Plasma Sintering
Sorina Cretu, David G. Bradley, Omer Ulas Kudu +9
Li1.5Al0.5Ge1.5(PO4)3 (LAGP) is a promising oxide solid electrolyte for all-solid-state batteries due to its excellent air stability, wide electrochemical stability window and cost…
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…
Machine Learning-Assisted Multi-Objective Optimization of Battery Manufacturing from Synthetic Data Generated by Physics-Based Simulations
Marc Duquesnoy, Chaoyue Liu, Diana Zapata Dominguez +3
The optimization of the electrodes manufacturing process constitutes one of the most critical steps to ensure high-quality Lithium-Ion Battery (LIB) cells, in particular for automo…
Advancement of the Homogeneous Background Method for the Computational Simulation of Electrochemical Interfaces
Arthur Hagopian, Marie-Liesse Doublet, Jean-Sébastien Filhol +1
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes fo…
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…
Phase Stability and Sodium-Vacancy Orderings in a NaSICON Electrode
Ziliang Wang, Sunkyu Park, Zeyu Deng +7
We elucidate the thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, NaV(PO), for promising Na-ion batteries…