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Challenges and opportunities in using Kinetic Monte Carlo for battery research and innovation
Mohammed Bin Jassar
,
Theodorus de Bruin
,
Carlos Nieto-Draghi
,
Stephan N. Steinmann
Article dans une revue
hal-05208120
v2
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A Coarse-Grained Model Describing the Critical Micelle Concentration of Perfluoroalkyl Surfactants in Ionic Aqueous Phase
Eddy Barraud
,
Christine Dalmazzone
,
Aurélie Mouret
,
Theodorus de Bruin
,
Benoit Creton
et al.
Article dans une revue
hal-05069704
v1
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Assessment of H2 diffusivity in water and brine for underground storage: A molecular dynamics approach
Halla Kerkache
,
Hai Hoang
,
Tu Khai Nam Nguyen
,
Antoine Geoffroy-Neveux
,
Carlos Nieto-Draghi
et al.
Article dans une revue
hal-05075832
v1
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Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase
Mohammed Bin Jassar
,
Carine Michel
,
Sara Abada
,
Theodorus de Bruin
,
Sylvain Tant
et al.
Article dans une revue
hal-04493912
v1
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Potential Energy Surface-Based Descriptors for Nanoporous Materials and its Applications to Classification and CO 2 Gas Adsorption into Zeolites
Carlos Nieto-Draghi
,
Benoit Creton
,
Xavier Martin
,
Johan Chaniot
,
Maxime Moreaud
Article dans une revue
hal-04920932
v1
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A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries
Mohammed Bin Jassar
,
Carine Michel
,
Sara Abada
,
Theodorus de Bruin
,
Sylvain Tant
et al.
Article dans une revue
hal-04693636
v1
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Comparison of Methods Used to Investigate Coalescence in Emulsions
Loïck Plassard
,
Aurélie Mouret
,
Carlos Nieto-Draghi
,
Christine Dalmazzone
,
Dominique Langevin
et al.
Article dans une revue
hal-04696213
v1
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A Joint DFT-kMC Study to Model Ethylene Carbonate Decomposition Reactions : SEI Formation, Growth, and Capacity Loss During Calendar aging of Li-Metal Batteries
Mohammed Bin Jassar
,
Carine Michel
,
Sara Abada
,
Theodorus de Bruin
,
Sylvain Tant
et al.
Article dans une revue
hal-04172957
v1
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Bridging Confined Phase Behavior of CH4-CO2 Binary Systems Across Scales
Lingfu Liu
,
Carlos Nieto-Draghi
,
Véronique Lachet
,
Ehsan Heidaryan
,
Saman a Aryana
Article dans une revue
hal-03777210
v1
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Impact of Adsorption Kinetics on Pollutant Dispersion in Water Flowing in Nanopores: A Lattice Boltzmann Approach to Stationary and Transient Conditions
Zaineb Zaafouri
,
Guillaume Batôt
,
Carlos Nieto-Draghi
,
Benoit Coasne
,
Daniela Bauer
Article dans une revue
hal-03619397
v1
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Impact of Electrolytes on Produced Water Destabilization
L. Plassard
,
A. Mouret
,
C. Nieto-Draghi
,
C. Dalmazzone
,
D. Langevin
et al.
Article dans une revue
hal-04037901
v1
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Comparisons of Molecular Structure Generation Methods Based on Fragment Assemblies and Genetic Graphs
Philippe Gantzer
,
Benoit Creton
,
Carlos Nieto-Draghi
Article dans une revue
hal-03498045
v1
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Experimental and Mesoscopic Modeling Study of Water/Crude Oil Interfacial Tension
David Steinmetz
,
Kevin R. Arriola González
,
Rafael Lugo
,
Jan Verstraete
,
Véronique Lachet
et al.
Energy & Fuels, 2021, 35 (15), pp.11858-11868
Article dans une revue
hal-03351864
v1
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Lattice Boltzmann method for adsorption under stationary and transient conditions: Interplay between transport and adsorption kinetics in porous media
Zaineb Zaafouri
,
Guillaume Batôt
,
Carlos Nieto-Draghi
,
Benjamin Rotenberg
,
Daniela Bauer
et al.
Article dans une revue
hal-03329850
v1
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A Multi-Scale Modeling of Confined Fluid: from Nanopore to Unconventional Reservoir Simulation
Nicolas Sobecki
,
Shihao Wang
,
Didier Yu Ding
,
Carlos Nieto-Draghi
,
Yu-Shu Wu
Article dans une revue
hal-02864309
v1
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Cooperative Effects Dominating the Thermodynamics and Kinetics of Surfactant Adsorption in Porous Media: From Lateral Interactions to Surface Aggregation
Zaineb Zaafouri
,
Daniela Bauer
,
Guillaume Batôt
,
Carlos Nieto-Draghi
,
Benoit Coasne
Article dans une revue
hal-03118492
v1
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Phase behavior of hydrocarbons in nano-pores
Nicolas Sobecki
,
Carlos Nieto-Draghi
,
Angela Di Lella
,
Didier Yu Ding
Article dans une revue
hal-02303623
v1
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Thermodynamically consistent force field for coarse-grained modeling of aqueous electrolyte solution
Carlos Nieto-Draghi
,
Bernard Rousseau
Article dans une revue
hal-02158903
v1
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Thermodynamic study of binary systems containing sulphur dioxide and nitric oxide: measurements and modelling
Benoit Creton
,
Carlos Nieto-Draghi
,
Theodorus de Bruin
,
Véronique Lachet
,
Elise El Ahmar
et al.
Article dans une revue
hal-01701205
v1
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Mineral- and Ion-Specific Effects at Clay–Water Interfaces: Structure, Diffusion, and Hydrodynamics
Pauline Simonnin
,
Virginie Marry
,
Benoit Noetinger
,
Carlos Nieto-Draghi
,
Benjamin Rotenberg
Article dans une revue
hal-01872554
v1
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Simulations of interfacial tension of liquid-liquid ternary mixtures using optimized parameterization for coarse-grained models
David Steinmetz
,
Benoît Creton
,
Véronique Lachet
,
Bernard Rousseau
,
Carlos Nieto-Draghi
Article dans une revue
hal-01917730
v1
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Diffusion under Confinement: Hydrodynamic Finite-Size Effects in Simulation
Pauline Simonnin
,
Benoît Noetinger
,
Carlos Nieto-Draghi
,
Virginie Marry
,
Benjamin Rotenberg
Article dans une revue
hal-01760231
v1
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A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes
Carlos Nieto-Draghi
,
Guillaume Fayet
,
Benoît Creton
,
Xavier Rozanska
,
Patricia Rotureau
et al.
Article dans une revue
ineris-01855187
v1
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Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation
Gustavo A. Orozco
,
Carlos Nieto-Draghi
,
Allan D. Mackie
,
Véronique Lachet
Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, 2014, 69 (5), pp.833-849. ⟨10.2516/ogst/2013144⟩
Article dans une revue
hal-01085315
v1
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Impact of functionalized linkers on the energy landscape of ZIFs
Raimondas Galvelis
,
Ben Slater
,
Robin Chaudret
,
Benoît Creton
,
Carlos Nieto-Draghi
et al.
Article dans une revue
hal-00907614
v1
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Prediction of Surfactants' Properties using Multiscale Molecular Modeling Tools: A Review
Benoît Creton
,
Carlos Nieto-Draghi
,
Nicolas Pannacci
Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, 2012, 67 (6), pp.969-982. ⟨10.2516/ogst/2012040⟩
Article dans une revue
hal-00815707
v1
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Adsorption of CO2, CH4, and N2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations
Javier Pérez-Pellitero
,
Hedi Amrouche
,
Flor r. Siperstein
,
Gerhard Pirngruber
,
Carlos Nieto-Draghi
et al.
Article dans une revue
istex
hal-03161220
v1
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Optimisation of the dynamical behaviour of the Anisotropic United Atom Model of branched alkanes. Application to the molecular simulation of fuel gasoline
Carlos Nieto-Draghi
,
Anthony Bocahut
,
Benoît Creton
,
Pascal Have
,
Aziz Ghoufi
et al.
Article dans une revue
hal-00515029
v1
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