Carlos Nieto-Draghi

32
Documents

Publications

Publications

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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
EES Batteries, 2025, 1 (4), pp.788-802. ⟨10.1039/D5EB00070J⟩
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.
Langmuir, 2025, 41 (11), pp.7272-7282. ⟨10.1021/acs.langmuir.4c04293⟩
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.
International Journal of Hydrogen Energy, 2025, 128, pp.279-290. ⟨10.1016/j.ijhydene.2025.04.157⟩
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.
Journal of Physical Chemistry C, 2024, 128 (8), pp.3269-3280. ⟨10.1021/acs.jpcc.3c08176⟩
Article dans une revue hal-04493912 v1

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-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.
Advanced Functional Materials, 2024, 34 (30), pp.2313188. ⟨10.1002/adfm.202313188⟩
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.
Langmuir, 2024, 40 (21), pp.10847-10855. ⟨10.1021/acs.langmuir.3c02561⟩
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.
ACS Applied Energy Materials, 2023, 6 (13), pp.6934-6945. ⟨10.1021/acsaem.3c00372⟩
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
Journal of Supercritical Fluids, 2022, 248, pp.105713. ⟨10.1016/j.supflu.2022.105713⟩
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
Advances in Water Resources, 2022, 162, pp.104143. ⟨10.1016/j.advwatres.2022.104143⟩
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.
Energy & Fuels, 2022, 36 (3), pp.1271-1282. ⟨10.1021/acs.energyfuels.1c02490⟩
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
Journal of Chemical Information and Modeling, 2021, 61 (9), pp.4245-4258. ⟨10.1021/acs.jcim.1c00803⟩
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.
Physical Review E , 2021, 104 (1), pp.015314. ⟨10.1103/PhysRevE.104.015314⟩
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
Journal of Petroleum Science and Engineering, 2020, 193, pp.107364. ⟨10.1016/j.petrol.2020.107364⟩
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
Journal of Physical Chemistry B, 2020, 124 (47), pp.10841-10849. ⟨10.1021/acs.jpcb.0c08226⟩
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
Fluid Phase Equilibria, 2019, 497, pp.104-121. ⟨10.1016/j.fluid.2019.05.025⟩
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
Journal of Physical Chemistry B, 2019, 123 (10), pp.2424-2431. ⟨10.1021/acs.jpcb.8b11190⟩
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.
Fluid Phase Equilibria, 2018, 461, pp.84-100. ⟨10.1016/j.fluid.2017.12.036⟩
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
Journal of Physical Chemistry C, 2018, 122 (32), pp.18484 - 18492. ⟨10.1021/acs.jpcc.8b04259⟩
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
Journal of Chemical Theory and Computation, 2018, 14 (8), pp.4438 - 4454. ⟨10.1021/acs.jctc.8b00357⟩
Article dans une revue hal-01917730 v1

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-01760231 v1

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.
Chemical Reviews, 2015, 115 (24), pp.13093-13164. ⟨10.1021/acs.chemrev.5b00215⟩
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

Impact of functionalized linkers on the energy landscape of ZIFs

Raimondas Galvelis , Ben Slater , Robin Chaudret , Benoît Creton , Carlos Nieto-Draghi et al.
CrystEngComm, 2013, 15 (45), pp.9603-9612. ⟨10.1039/C3CE41103F⟩
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

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.
Chemistry - A European Journal, 2010, 16 (5), pp.1560-1571. ⟨10.1002/chem.200902144⟩
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.
Molecular Simulation, 2008, 34 (02), pp.211-230. ⟨10.1080/08927020801993370⟩
Article dans une revue hal-00515029 v1

Benchmarking Semi-Empirical Methods for Li-ion battery Solid Electrolyte Interphase

Mohammed Bin Jassar , Carine Michel , Sara Abada , Theodorus de Bruin , Sylvain Tant et al.
17th International Congress of Quantum Chemistry, Jun 2023, Bratislava, Slovakia. 2023
Poster de conférence hal-04253390 v1

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 Tant et al.
ISE 74th Annual meeting, Sep 2023, Lyon, France
Communication dans un congrès hal-04253391 v1

Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL

Patricia Rotureau , Michel Fayet , Vinca Prana , Carlos Nieto-Draghi , Carlo Adamo et 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-01853063 v1

Theoretical prediction of physico-chemical properties of chemicals for regulatory purposes

Carlos Nieto-Draghi , Guillaume Fayet , Benoît Creton , Xavier Rozanska , Patricia Rotureau et 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-01854240 v1