Amélioration du modèle de redox anionique par la prise en compte des phénomènes collectifs. |
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Ca2+ -Cl- Association in Water Revisited: the Role of Cation Hydration. |
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Caractérisation des oxydes nanoporeux contenant des ions lourds en milieu aqueux |
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Characterization of nanoporous oxides containing aqueous heavy metallic ions. |
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Charge fluctuations from molecular simulations in the constant-potential ensemble |
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Charge fluctuations in nanoscale capacitors. |
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Charged systems in, out of, and driven to equilibrium : from nanocapacitors to cement |
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Chasing Aqueous Biphasic Systems from Simple Salts by Exploring the LiTFSI/LiCl/HO Phase Diagram |
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Coarse-grained simulations of charge, current and flow in heterogeneous media. |
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Dripplons as localized and superfast ripples of water confined between graphene sheets. |
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Écouter le bruit électrique pour les capteurs nanofluidiques. |
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Efficient storage mechanisms for building better supercapacitors |
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Etude par modélisation moléculaire de la thermodynamique des interfaces et des lignes de contact en milieu confiné |
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Highly confined ions store charge more efficiently in supercapacitors |
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Identification des contributions énergétiques pour l'extraction liquide-liquide |
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Improving Anionic redox modeling by accounting for collective effects |
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Influence of the metallicity of solid surfaces on the properties of interfacial or confined fluids |
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Ion-ion correlations across and between electrified graphene layers |
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Ionic current fluctuations in nanopores |
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Jean-Pierre Hansen – a stimulating history of simulating fluids |
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Lattice Boltzmann electrokinetics simulation of nanocapacitors |
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Listening to the electrical noise for nanofluidic sensing |
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Mise à l’échelle des propriétés thermodynamiques pour la simulation des écoulements dans les réservoirs non-conventionnels de très faible perméabilité. |
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Modeling of fluid flows and heat transfer with interface effects, from molecular interaction to porous media |
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Modeling of NMR relaxometry for monoatomic and quadrupolar ions in condensed matter. |
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Modeling of Simple Fluids Confined in Slit Nanopores : Transport and Poromechanics |
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Modélisation de la relaxométrie RMN pour des ions mono-atomiques quadrupolaires en phase condensée |
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Modélisation des écoulements de fluides et du transfert de chaleur avec effets d'interface, de l'interaction moléculaire aux milieux poreux. |
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Modélisation multi-échelle du transport électrocinétique en milieu poreux chargé |
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Modélisation multi-échelles du comportement de l'eau et des ions dans les argiles |
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Modelling surfactant adsorption and transport in porous media : influence of adsorption thermodynamics and kinetics. |
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Molecular basis of thermophoresis |
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A molecular density functional theory approach to electron transfer reactions |
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Molecular dynamics study of interface and contact line thermodynamics in confined environments. |
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Molecular Modeling of the Solid Electrolyte Interphase in Lithium Batteries |
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Molecular Simulation Study of Transport and Separation of Gas through Nanoporous Graphene Membranes |
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Multiscale modeling of the behaviour of water and ions clays. |
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Nanofluidique : une investigation théorique et numérique du transport fluidique dans les nanocannaux. |
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NMR Relaxation Rates of Quadrupolar Aqueous Ions from Classical Molecular Dynamics Using Force-Field Specific Sternheimer Factors |
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Nouvelle approche des interactions électrostatiques aux interfaces métal/liquide et applications pour le couple graphène/eau |
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Numerical study of density functional theory with mean spherical approximation for ionic condensation in highly charged confined electrolytes. |
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On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water. |
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On the molecular origin of supercapacitance in nanoporous carbon electrodes |
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Pore network model of electrokinetic transport through charged porous media. |
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Potentiels intermoléculaires et algorithmes de monte carlo : application à l'étude des composés oxygénés |
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Preparation of doublet, triangular, and tetrahedral colloidal clusters by controlled emulsification. |
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Recent advances in the modelling and simulation of electrokinetic effects: bridging the gap between atomistic and macroscopic descriptions |
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Salt exclusion in charged porous media: a coarse-graining strategy in the case of montmorillonite clays |
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Sampling mobility profiles of confined fluids with equilibrium molecular dynamics simulations |
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Second-order lattice Fokker-Planck algorithm from the trapezoidal rule. |
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A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations |
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Simulating Electrochemical Systems by Combining the Finite Field Method with a Constant Potential Electrode |
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Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces? |
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Simulation moléculaire d'électrolytes aqueux dans les carbones nanoporeux : énergie bleue et désalinisation de l'eau |
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Simulations multi-échelles de matériaux polymères |
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Solving the Fokker-Planck kinetic equation on a lattice. |
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Structural Transitions at Ionic Liquid Interfaces |
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Structure and dynamics of water at a clay surface from molecular dynamics simulation |
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Structure and position-dependent properties of inhomogeneous suspensions of responsive colloids |
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Structure of tetraalkylammonium ionic liquids in the interlayer of modified montmorillonite |
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Study of a water-graphene capacitor with molecular density functional theory |
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Systèmes chargés à l'équilibre, hors d'équilibre et pilotés : des nanocondensateurs au ciment. |
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Taylor dispersion with adsorption and desorption |
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Towards the development of a new theoretical method to determine precisely the structure of disordered porous carbons. |
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Transient hydrodynamic finite-size effects in simulations under periodic boundary conditions |
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Transport de fluides dans les nanopores : des modèles moléculaires aux modèles continus |
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Transport ionique à travers un nanotube de carbone : étude théorique des effets spécifiques aux ions et des effets quantiques dans la conductivité |
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Transport ionique non-linéaire aux échelles nanométrique and Ångströmétrique |
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Transport Properties of Li-TFSI Water-in-Salt Electrolytes |
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Two algorithms to compute projected correlation functions in molecular dynamics simulations. |
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Underscreening in ionic liquids: a first principles analysis. |
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Unexpected coupling between flow and adsorption in porous media |
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Upscaling of Thermodynamic Properties for Flow Simulation in Low Permeability Unconventional Reservoirs |
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Use the force! Reduced variance estimators for densities, radial distribution functions, and local mobilities in molecular simulations |
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Vers le développement d'une nouvelle méthode théorique pour déterminer avec précision la structure des carbones poreux désordonnés |
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