Carlos Nieto-Draghi

Publications

Article dans une revue (29)

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 Cretonet al. Langmuir, 2025, 41 (11), pp.7272-7282. ⟨10.1021/acs.langmuir.4c04293⟩ Article dans une revue hal-05069704v1
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-Draghiet al. International Journal of Hydrogen Energy, 2025, 128, pp.279-290. ⟨10.1016/j.ijhydene.2025.04.157⟩ Article dans une revue hal-05075832v1
From soup to structure: Simulating hydrated semi-crystalline proton exchange membranes Eddy Barraud,Séverine Humbert,Florent Moreau,Pierre Levitz,Véronique Lachetet al. The Journal of Chemical Physics, 2025, 163 (24), pp.244108. ⟨10.1063/5.0302471⟩ Article dans une revue hal-05544285v1
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 EES Batteries, 2025, 1 (4), pp.788-802. ⟨10.1039/D5EB00070J⟩ Article dans une revue hal-05208120v2
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 ACS Applied Engineering Materials, 2024, 2 (2), pp.478-491. ⟨10.1021/acsaenm.3c00769⟩ Article dans une revue hal-04920932v1
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 Tantet al. Advanced Functional Materials, 2024, 34 (30), pp.2313188. ⟨10.1002/adfm.202313188⟩ Article dans une revue hal-04693636v1
Comparison of Methods Used to Investigate Coalescence in Emulsions Loïck Plassard,Aurélie Mouret,Carlos Nieto-Draghi,Christine Dalmazzone,Dominique Langevinet al. Langmuir, 2024, 40 (21), pp.10847-10855. ⟨10.1021/acs.langmuir.3c02561⟩ Article dans une revue hal-04696213v1
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 Tantet al. Journal of Physical Chemistry C, 2024, 128 (8), pp.3269-3280. ⟨10.1021/acs.jpcc.3c08176⟩ Article dans une revue hal-04493912v1
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 Tantet al. ACS Applied Energy Materials, 2023, 6 (13), pp.6934-6945. ⟨10.1021/acsaem.3c00372⟩ Article dans une revue hal-04172957v1
Impact of Electrolytes on Produced Water Destabilization L. Plassard,A. Mouret,C. Nieto-Draghi,C. Dalmazzone,D. Langevinet al. Energy & Fuels, 2022, 36 (3), pp.1271-1282. ⟨10.1021/acs.energyfuels.1c02490⟩ Article dans une revue hal-04037901v1
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 Advances in Water Resources, 2022, 162, pp.104143. ⟨10.1016/j.advwatres.2022.104143⟩ Article dans une revue hal-03619397v1
Bridging Confined Phase Behavior of CH4-CO2 Binary Systems Across Scales Lingfu Liu,Carlos Nieto-Draghi,Véronique Lachet,Ehsan Heidaryan,Saman a Aryana Journal of Supercritical Fluids, 2022, 248, pp.105713. ⟨10.1016/j.supflu.2022.105713⟩ Article dans une revue hal-03777210v1
Experimental and Mesoscopic Modeling Study of Water/Crude Oil Interfacial Tension David Steinmetz,Kevin R. Arriola González,Rafael Lugo,Jan Verstraete,Véronique Lachetet al. Energy & Fuels, 2021, 35 (15), pp.11858-11868 Article dans une revue hal-03351864v1
Comparisons of Molecular Structure Generation Methods Based on Fragment Assemblies and Genetic Graphs Philippe Gantzer,Benoit Creton,Carlos Nieto-Draghi Journal of Chemical Information and Modeling, 2021, 61 (9), pp.4245-4258. ⟨10.1021/acs.jcim.1c00803⟩ Article dans une revue hal-03498045v1
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 Baueret al. Physical Review E , 2021, 104 (1), pp.015314. ⟨10.1103/PhysRevE.104.015314⟩ Article dans une revue hal-03329850v1
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 Journal of Petroleum Science and Engineering, 2020, 193, pp.107364. ⟨10.1016/j.petrol.2020.107364⟩ Article dans une revue hal-02864309v1
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 Journal of Physical Chemistry B, 2020, 124 (47), pp.10841-10849. ⟨10.1021/acs.jpcb.0c08226⟩ Article dans une revue hal-03118492v1
Phase behavior of hydrocarbons in nano-pores Nicolas Sobecki,Carlos Nieto-Draghi,Angela Di Lella,Didier Yu Ding Fluid Phase Equilibria, 2019, 497, pp.104-121. ⟨10.1016/j.fluid.2019.05.025⟩ Article dans une revue hal-02303623v1
Thermodynamically consistent force field for coarse-grained modeling of aqueous electrolyte solution Carlos Nieto-Draghi,Bernard Rousseau Journal of Physical Chemistry B, 2019, 123 (10), pp.2424-2431. ⟨10.1021/acs.jpcb.8b11190⟩ Article dans une revue hal-02158903v1
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 Journal of Chemical Theory and Computation, 2018, 14 (8), pp.4438 - 4454. ⟨10.1021/acs.jctc.8b00357⟩ Article dans une revue hal-01917730v1
Mineral- and Ion-Specific Effects at Clay–Water Interfaces: Structure, Diffusion, and Hydrodynamics Pauline Simonnin,Virginie Marry,Benoit Noetinger,Carlos Nieto-Draghi,Benjamin Rotenberg Journal of Physical Chemistry C, 2018, 122 (32), pp.18484 - 18492. ⟨10.1021/acs.jpcc.8b04259⟩ Article dans une revue hal-01872554v1
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 Ahmaret al. Fluid Phase Equilibria, 2018, 461, pp.84-100. ⟨10.1016/j.fluid.2017.12.036⟩ Article dans une revue hal-01701205v1
Diffusion under Confinement: Hydrodynamic Finite-Size Effects in Simulation Pauline Simonnin,Benoît Noetinger,Carlos Nieto-Draghi,Virginie Marry,Benjamin Rotenberg Journal of Chemical Theory and Computation, 2017, 13 (6), pp.2881 - 2889. ⟨10.1021/acs.jctc.7b00342⟩ Article dans une revue hal-01760231v1
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 Rotureauet al. Chemical Reviews, 2015, 115 (24), pp.13093-13164. ⟨10.1021/acs.chemrev.5b00215⟩ Article dans une revue ineris-01855187v1
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-01085315v1
Impact of functionalized linkers on the energy landscape of ZIFs Raimondas Galvelis,Ben Slater,Robin Chaudret,Benoît Creton,Carlos Nieto-Draghiet al. CrystEngComm, 2013, 15 (45), pp.9603-9612. ⟨10.1039/C3CE41103F⟩ Article dans une revue hal-00907614v1
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-00815707v1
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-Draghiet al. Chemistry - A European Journal, 2010, 16 (5), pp.1560-1571. ⟨10.1002/chem.200902144⟩ Article dans une revue istex hal-03161220v1
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 Ghoufiet al. Molecular Simulation, 2008, 34 (02), pp.211-230. ⟨10.1080/08927020801993370⟩ Article dans une revue hal-00515029v1

Poster de conférence (1)

Benchmarking Semi-Empirical Methods for Li-ion battery Solid Electrolyte Interphase Mohammed Bin Jassar,Carine Michel,Sara Abada,Theodorus de Bruin,Sylvain Tantet al. 17th International Congress of Quantum Chemistry, Jun 2023, Bratislava, Slovakia. 2023 Poster de conférence hal-04253390v1

Communication dans un congrès (3)

A Joint DFT-KMC Study to Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss During Calendar Aging of Li Batteries Mohammed Bin Jassar,Carine Michel,Sara Abada,Theodorus de Bruin,Sylvain Tantet al. ISE 74th Annual meeting, Sep 2023, Lyon, France Communication dans un congrès hal-04253391v1
Theoretical prediction of physico-chemical properties of chemicals for regulatory purposes Carlos Nieto-Draghi,Guillaume Fayet,Benoît Creton,Xavier Rozanska,Patricia Rotureauet al. 17. International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences (QSAR 2016), Jun 2016, Miami, United States. pp.65 Communication dans un congrès ineris-01854240v1
Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL Patricia Rotureau,Michel Fayet,Vinca Prana,Carlos Nieto-Draghi,Carlo Adamoet al. Séminaire IFPEN - SFGP "Données thermodynamiques : production, cohérence et impact sur le dimensionnement des procédés industriels", Apr 2016, Rueil-Malmaison, France Communication dans un congrès ineris-01853063v1