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Publications

Structure and chemistry of uranium dioxide (UO2) in water from first-principles molecular dynamics simulations

Geoffroy Rodrik , Y. Foucaud , Bertrand Siboulet , Magali Duvail , Stephanie Szenknect et al.
Colloids and Surfaces A: Physicochemical and Engineering Aspects, In press, pp.136827. ⟨10.1016/j.colsurfa.2025.136827⟩
Article dans une revue hal-05063003 v1
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Lipophilic EDTA-based ligands in different diluents for the extraction of rare earths: Preliminary results with Nd(III), Dy(III) and Pr(III) in chloride and nitrate media

Tamir Sukhbaatar , Raphaëlle Piton , Fabrice Giusti , Guilhem Arrachart , Magali Duvail et al.
Hydrometallurgy, 2025, 231, pp.106415. ⟨10.1016/j.hydromet.2024.106415⟩
Article dans une revue hal-04791847 v1

Understanding the Aggregation of Lanthanum(III) Nitrate Clusters in Pure Methanol: A Molecular Dynamics Investigation

Erwann Guillam , Magali Duvail , Lara Žiberna , Jean-François Dufrêche
Journal of Physical Chemistry B, 2025, 129 (15), pp.3869-3878. ⟨10.1021/acs.jpcb.4c08316⟩
Article dans une revue hal-05018575 v1

Modeling Lanthanide Ions in Solution: A Versatile Force Field in Aqueous and Organic Solvents

Magali Duvail , Diego Moreno Martinez , Lara Žiberna , Erwann Guillam , Jean-François Dufrêche et al.
Journal of Chemical Theory and Computation, 2024, 20 (3), pp.1282-1292. ⟨10.1021/acs.jctc.3c01162⟩
Article dans une revue hal-04417824 v1
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Chemical models for dense solutions

J.-F. Dufrêche , Bertrand Siboulet , Magali Duvail
Faraday Discussions, 2024, 253, pp.79-99. ⟨10.1039/D4FD00084F⟩
Article dans une revue hal-04693938 v1

Exploring the Aggregation Behavior of Extractant Molecules in Ionic Liquids: A Coupled Polarizable Molecular Dynamics and SAXS Study

Sébastien Le Crom , Sandrine Dourdain , Stéphane Pellet-Rostaing , Magali Duvail
Journal of Physical Chemistry B, 2023, 127 (28), pp.6408-6420. ⟨10.1021/acs.jpcb.3c02524⟩
Article dans une revue hal-04154470 v1
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Molecular dynamics simulations of Eu(NO3)3 salt with DMDOHEMA in n-alkanes: Unravelling curvature properties in liquid-liquid extraction

Simon Stemplinger , Magali Duvail , Jean-François Dufrêche
Journal of Molecular Liquids, 2022, 348, pp.118035. ⟨10.1016/j.molliq.2021.118035⟩
Article dans une revue hal-03436543 v1

Long-range organization study of piperidinium-based ionic liquids by polarizable molecular dynamics simulations

Sébastien Le Crom , Sandrine Dourdain , S Pellet-Rostaing , Magali Duvail
Journal of Physical Chemistry B, 2022, 126 (17), pp.3355-3365. ⟨10.1021/acs.jpcb.2c01123⟩
Article dans une revue hal-03653482 v1
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On interactions in binary mixtures used in solvent extraction: Insights from combined Isothermal Titration Calorimetry experiments and Molecular Dynamics simulations

Mathilde Coquil , Nathalie Boubals , Magali Duvail , Marie-Christine Charbonnel , Jean-François Dufrêche
Journal of Molecular Liquids, 2022, 345, pp.116985. ⟨10.1016/j.molliq.2021.116985⟩
Article dans une revue hal-03325902 v1

Microemulsion as model to predict free energy of transfer of electrolyte in solvent extraction

Simon Gourdin-Bertin , Jean-François Dufrêche , Magali Duvail , Thomas Zemb
Solvent Extraction and Ion Exchange, 2022, 40 (1-2), pp.28-63. ⟨10.1080/07366299.2021.1953259⟩
Article dans une revue hal-03325952 v1

Why Local and Non-local Terms are Essential for Second Harmonic Generation Simulation?

Y. Foucaud , Jean-François Dufrêche , Bertrand Siboulet , Magali Duvail , Alban Jonchere et al.
Physical Chemistry Chemical Physics, 2022, 24, pp.12961-12973. ⟨10.1039/D1CP05437F⟩
Article dans une revue hal-03653959 v1
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Contribution of molecular dynamics in pNMR for the structural determination of An<sup>V</sup> and An<sup>VI</sup> complexes in solution

Clovis Poulin-Ponnelle , Magali Duvail , Thomas Dumas , Claude Berthon
Inorganic Chemistry, 2022, 61 (40), pp.15895-15909. ⟨10.1021/acs.inorgchem.2c02040⟩
Article dans une revue hal-03790213 v1

Using Microemulsions: Formulation Based on Knowledge of Their Mesostructure

Michael Gradzielski , Magali Duvail , Paula Malo de Molina , Miriam Simon , Yeshayahu Talmon et al.
Chemical Reviews, 2021, 121 (10), pp.5671-5740. ⟨10.1021/acs.chemrev.0c00812⟩
Article dans une revue hal-03325883 v1

Thermodynamics of malonamide aggregation deduced from molecular dynamics simulations

Marin Vatin , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
Journal of Physical Chemistry B, 2021, 125 (13), pp.3409-3418. ⟨10.1021/acs.jpcb.0c10865⟩
Article dans une revue hal-03201940 v1

Liquid/liquid interface in periodic boundary condition

Marin Vatin , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
Physical Chemistry Chemical Physics, 2021, 23 (2), pp.1178-1187. ⟨10.1039/d0cp04629a⟩
Article dans une revue hal-03120483 v1
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Deciphering Second Harmonic Generation Signals

Y. Foucaud , Bertrand Siboulet , Magali Duvail , Alban Jonchere , Olivier Diat et al.
Chemical Science, 2021, 12 (45), pp.15134-15142. ⟨10.1039/D1SC03960A⟩
Article dans une revue hal-03411692 v1
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Probing the existence of uranyl trisulfate structures in the AMEX solvent extraction process

Tamir Sukhbaatar , Magali Duvail , Thomas Dumas , Sandrine Dourdain , Guilhem Arrachart et al.
Chemical Communications, 2019, 55, pp.7583-7586. ⟨10.1039/c9cc02651g⟩
Article dans une revue hal-02161600 v1

UO22+ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approach

Magali Duvail , Thomas Dumas , Amaury Paquet , Amaury Coste , Laurence Berthon et al.
Physical Chemistry Chemical Physics, 2019, 21 (15), pp.7894-7906. ⟨10.1039/C8CP07230B⟩
Article dans une revue hal-02109047 v1

Investigation of the structure of concentrated NaOH aqueous solutions by combining molecular dynamics and wide-angle X-ray scattering

Amaury Coste , Arnaud Poulesquen , Olivier Diat , Jean-François Dufrêche , Magali Duvail
Journal of Physical Chemistry B, 2019, 123 (24), pp.5121-5130. ⟨10.1021/acs.jpcb.9b00495⟩
Article dans une revue hal-02171608 v1

Activity Coefficients of Aqueous Sodium, Calcium, and Europium Nitrate Solutions from Osmotic Equilibrium MD Simulations

Michael Bley , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
Journal of Physical Chemistry B, 2018, 122 (31), pp.7726-7736. ⟨10.1021/acs.jpcb.8b04950⟩
Article dans une revue hal-01998392 v1
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Molecular simulation of binary phase diagrams from the osmotic equilibrium method: vapour pressure and activity in water–ethanol mixtures

Michael Bley , Magali Duvail , Philippe Guilbaud , Christophe Penisson , Johannes Theisen et al.
Molecular Physics, 2018, 116 (15-16), pp.2009-2021. ⟨10.1080/00268976.2018.1444209⟩
Article dans une revue cea-01760168 v1

Combined supramolecular and mesoscale modelling of liquid–liquid extraction of rare earth salts

Anwesa Karmakar , Magali Duvail , Michael Bley , Thomas Zemb , Jean-François Dufrêche
Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2018, 555, pp.713-727. ⟨10.1016/j.colsurfa.2018.07.013⟩
Article dans une revue hal-01998379 v1

The role of curvature effects in liquid–liquid extraction: assessing organic phase mesoscopic properties from MD simulations

Magali Duvail , Steven van Damme , Philippe Guilbaud , Yushu Chen , Thomas Zemb et al.
Soft Matter, 2017, 13 (33), pp.5518-5526. ⟨10.1039/C7SM00733G⟩
Article dans une revue hal-02000001 v1

Stability of reverse micelles in rare-earth separation: a chemical model based on a molecular approach

Yushu Chen , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
Physical Chemistry Chemical Physics, 2017, 19 (10), pp.7094-7100. ⟨10.1039/C6CP07843E⟩
Article dans une revue hal-02000040 v1

Simulating osmotic equilibria: A new tool for calculating activity coefficients in concentrated aqueous salt solutions

Michael Bley , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
Journal of Physical Chemistry B, 2017, 121 (41), pp.9647-9658. ⟨10.1021/acs.jpcb.7b04011⟩
Article dans une revue hal-01999620 v1

A Combined Spectroscopic/Molecular Dynamic Study for Investigating a Methyl-Carboxylated PEI as a Potential Uranium Decorporation Agent

Florian Lahrouch , Anne Christine Chamayou , Gaelle Creff , Magali Duvail , Christoph Hennig et al.
Inorganic Chemistry, 2017, 56 (3), pp.1300-1308. ⟨10.1021/acs.inorgchem.6b02408⟩
Article dans une revue hal-02000048 v1

How ion condensation occurs at a charged surface: a molecular dynamics investigation of the stern layer for water–silica interfaces

Sarah Hocine , Remco Hartkamp , Bertrand Siboulet , Magali Duvail , Benoit Coasne et al.
Journal of Physical Chemistry C, 2016, 120 (2), pp.963-973. ⟨10.1021/acs.jpcc.5b08836⟩
Article dans une revue hal-02000098 v1

Thermodynamics of associated electrolytes in water: Molecular dynamics simulations of sulfate solutions

Magali Duvail , Arnaud Villard , Thanh-Nghi Nguyen , Jean-François Dufrêche
Journal of Physical Chemistry B, 2015, 119 (34), pp.11184-11195. ⟨10.1021/acs.jpcb.5b03088⟩
Article dans une revue hal-02000133 v1

Recycling metals by controlled transfer of ionic species between complex fluids: en route to “ienaics”

Thomas Zemb , Caroline Bauer , Pierre Bauduin , Luc Belloni , Christophe Dejugnat et al.
Colloid and Polymer Science, 2015, 293 (1), pp.1-22. ⟨10.1007/s00396-014-3447-x⟩
Article dans une revue hal-01187792 v1

Multi-scale modelling of uranyl chloride solutions

Thanh-Nghi Nguyen , Magali Duvail , Arnaud Villard , John Jairo Molina , Philippe Guilbaud et al.
The Journal of Chemical Physics, 2015, 142 (2), pp.024501. ⟨10.1063/1.4905008⟩
Article dans une revue hal-02000182 v1

Modelling of mutual diffusion for associated electrolytes solution: ZnSO4 and MgSO4 aqueous solutions

Jean-François Dufrêche , Magali Duvail , Bertrand Siboulet , Jardat M. , Bernard O.
Molecular Physics, 2014, 112 (9-10), pp.1405 - 1417. ⟨10.1080/00268976.2014.903306⟩
Article dans une revue hal-01472416 v1

Predicting for thermodynamic instabilities in water/oil/surfactant microemulsions: A mesoscopic modelling approach

Magali Duvail , Lise Arleth , Thomas Zemb , Jean-François Dufrêche
The Journal of Chemical Physics, 2014, 140 (16), pp.164711. ⟨10.1063/1.4873357⟩
Article dans une revue hal-02001423 v1

Mesoscopic modelling of frustration in microemulsions

Magali Duvail , Jean-François Dufrêche , Lise Arleth , Thomas Zemb
Physical Chemistry Chemical Physics, 2013, 15 (19), pp.7133. ⟨10.1039/C3CP43981J⟩
Article dans une revue hal-02001920 v1
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Numerical homogenization of electrokinetic equations in porous media using lattice-Boltzmann simulations

Amaël Obliger , Magali Duvail , Marie Jardat , Daniel Coelho , Samir Bekri et al.
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2013, 88, pp.013019. ⟨10.1103/PhysRevE.88.013019⟩
Article dans une revue hal-01078978 v1

Reverse Aggregates as Adaptive Self-Assembled Systems for Selective Liquid-Liquid Cation Extraction

Thomas Zemb , Magali Duvail , Jean-François Dufrêche
Israel Journal of Chemistry, 2013, 53 (1-2), pp.108-112. ⟨10.1002/ijch.201200091⟩
Article dans une revue istex hal-02000312 v1
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Accounting for adsorption and desorption in Lattice-Boltzmann simulations

Maximilien Levesque , Magali Duvail , Ignacio Pagonabarraga , Daan Frenkel , Benjamin Rotenberg
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2013, 88, pp.013308. ⟨10.1103/PhysRevE.88.013308⟩
Article dans une revue hal-01078977 v1

Complexation of Lanthanides(III), Americium(III), and Uranium(VI) with Bitopic N,O Ligands: an Experimental and Theoretical Study

C. Marie , Manuel Miguirditchian , Dominique Guillaumont , Arnaud Tosseng , Claude Berthon et al.
Inorganic Chemistry, 2011, 50 (14), pp.6557-6566. ⟨10.1021/ic200271e⟩
Article dans une revue hal-04693255 v1

Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculations

Magali Duvail , Philippe Guilbaud
Physical Chemistry Chemical Physics, 2011, 13 (13), pp.5840-5847. ⟨10.1039/c0cp02535f⟩
Article dans une revue cea-03326157 v1

Revised ionic radii of lanthanoid(III) ions in aqueous solution

Paola d'Angelo , Andrea Zitolo , Valentina Migliorati , Giovanni Chillemi , Magali Duvail et al.
Inorganic Chemistry, 2011, 50 (10), pp.4572-4579. ⟨10.1021/ic200260r⟩
Article dans une revue hal-00616990 v1

Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water

Magali Duvail , Fausto Martelli , Pierre Vitorge , Riccardo Spezia
The Journal of Chemical Physics, 2011, 135, pp.044503. ⟨10.1063/1.3613699⟩
Article dans une revue hal-00616991 v1

Atomistic Description of Binary Lanthanoid Salt Solutions: A Coarse-Graining Approach

John Jairo Molina , Magali Duvail , Jean-François Dufrêche , Philippe Guilbaud
Journal of Physical Chemistry B, 2011, 115 (15), pp.4329-4340. ⟨10.1021/jp1110168⟩
Article dans une revue hal-02002579 v1
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Molecular Dynamics Studies of Concentrated Binary Solutions of Lanthanide Salts: Structural and Exchange Dynamics

Magali Duvail , Alexandre Ruas , Laurent Venault , Philippe Moisy , Philippe Guilbaud
Inorganic Chemistry, 2010, 49 (2), pp.519-530. ⟨10.1021/ic9017085⟩
Article dans une revue cea-00870636 v1

Coarse-grained lanthanoid chloride aqueous solutions

John Jairo Molina , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
Journal of Molecular Liquids, 2010, 153 (2-3), pp.107-111. ⟨10.1016/j.molliq.2010.01.007⟩
Article dans une revue istex hal-02002610 v1

Temperature effects on Lanthanoids (III) hydration structure and dynamics.

Magali Duvail , Pierre Vitorge , Riccardo Spezia
Chemical Physics Letters, 2010, 498 (1-3), pp.90-96. ⟨10.1016/j.cplett.2010.08.048⟩
Article dans une revue istex hal-00535910 v1

Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: a molecular dynamics study of structure and dynamics of the whole series

Magali Duvail , Pierre Vitorge , Riccardo Spezia
The Journal of Chemical Physics, 2009, 130 (10), pp.104501. ⟨10.1063/1.3081143⟩
Article dans une revue hal-00366914 v1

Molecular dynamics to rationalize EXAFS experiments : a dynamical model explaining hydration behaviour across the lanthanoid(III) series

Riccardo Spezia , Magali Duvail , Pierre Vitorge , Paola d'Angelo
Journal of Physics: Conference Series, 2009, 190, pp.012056. ⟨10.1088/1742-6596/190/1/012056⟩
Article dans une revue istex hal-00431633 v1

What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water

Magali Duvail , Paola d'Angelo , Marie-Pierre Gaigeot , Pierre Vitorge , Riccardo Spezia
Radiochimica Acta, 2009, 97 (7), pp.339-346. ⟨10.1524/ract.2009.1616⟩
Article dans une revue hal-00403284 v1

A dynamic model to explain hydration behaviour across Lanthanide series

Magali Duvail , Riccardo Spezia , Pierre Vitorge
ChemPhysChem, 2008, 9 (5), pp.693-696. ⟨10.1002/cphc.200700803⟩
Article dans une revue istex hal-00281352 v1

Pair interaction potentials with explicit polarization for molecular dynamics simulations of La3+ in bulk water.

Magali Duvail , Marc Souaille , Riccardo Spezia , Thierry Cartailler , Pierre Vitorge
The Journal of Chemical Physics, 2007, 127, pp.034503
Article dans une revue hal-00164597 v1

Temperature dependence of hydrated La<sup>3+</sup> properties in liquid water, a molecular dynamics simulations study

Magali Duvail , Riccardo Spezia , Thierry Cartailler , Pierre Vitorge
Chemical Physics Letters, 2007, 448 (1-3), pp.41-45. ⟨10.1016/j.cplett.2007.09.059⟩
Article dans une revue istex hal-00184474 v1

A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co<sup>2+</sup>

Riccardo Spezia , Magali Duvail , Pierre Vitorge , Thierry Cartailler , Jeanine Tortajada et al.
Journal of Physical Chemistry A, 2006, 110 (48), pp.13081-13088. ⟨10.1021/jp064688z⟩
Article dans une revue istex hal-00137636 v1

Prédiction moléculaire des enthalpies libres de transfert des ions pour l’extraction liquide-liquide

Erwann Guillam , Magali Duvail , Jean-François Dufrêche
Journée des Doctorants de l'ICSM, ICSM, Apr 2024, Bagnols sur Cèze, France
Communication dans un congrès hal-04693017 v1

Simulation de l’équilibre et du transport des ions aux interfaces liquide-liquide

Lara Ziberna , Philippe Guilbaud , Magali Duvail
Journées Scientifiques de l'ISEC, Jun 2024, Bagnols Sur Cèze, France
Communication dans un congrès hal-04693036 v1

How to predict the thermodynamics of rare-earth reverse micelle involved in separation chemistry

Magali Duvail , Philippe Guilbaud , Thomas Zemb , Jean-François Dufrêche
38th Conference of the European Colloid and Interface Society, Sep 2024, Copenaghen, Denmark
Communication dans un congrès hal-04692672 v1

Modeling of liquid-liquid extraction of salts between an aqueous phase and a microemulsion

Emília V. Ferreira de Aragão , Magali Duvail , Jean-François Dufrêche
36th Molecular Modelling Workshop 2024, Mar 2024, Erlangen, Germany
Communication dans un congrès hal-04695206 v1

Molecular prediction of water transfer in water-octanol interfaces for liquid-liquid extraction

Erwann Guillam , Magali Duvail , Jean-François Dufrêche
36th Molecular Modelling Workshop 2024, Mar 2024, Erlangen, Germany
Communication dans un congrès hal-04692850 v1

Prédiction moléculaire des enthalpies libres de transfert pour l’extraction liquide-liquide

Erwann Guillam , Magali Duvail , Jean-François Dufrêche
Journées Scientifiques de l'ISEC, Jun 2024, Bagnols sur Cèze, France
Communication dans un congrès hal-04693032 v1

Simulation de l’équilibre et du transport des ions aux interfaces liquide-liquide

Lara Ziberna , Philippe Guilbaud , Magali Duvail
Journée des Doctorants ICSM, Apr 2024, Bagnols sur Cèze, France
Communication dans un congrès hal-04693021 v1

Understanding interface formation and extractant distribution at the liquid-liquid interface

Lara Ziberna , Philippe Guilbaud , Magali Duvail
36th Molecular Modelling Workshop 2024, Mar 2024, Erlangen, Germany
Communication dans un congrès hal-04692846 v1

Water-octanol and air-octanol interfaces

Erwann Guillam , Magali Duvail , Jean-François Dufrêche
Journées Théorie, Modélisation et Simulations - JTMS 2023, ThéMoSiA, Oct 2023, Strasbourg, France
Communication dans un congrès hal-04692791 v1

Simulation of the equilibrium and the transport of ions at the liquid-liquid interface

Lara Ziberna , Philippe Guilbaud , Magali Duvail
Journées "Théorie, Modélisation et Simulations", Oct 2023, Strasbourg, France
Communication dans un congrès hal-04692785 v1

Water-octanol and air-octanol interfaces

Erwann Guillam , Magali Duvail , Jean-François Dufrêche
Nuclear Fuel Cycle: A Chemistry Conference (NFC3) – 2023, Nov 2023, Conférence en ligne, France
Communication dans un congrès hal-04692811 v1
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Simulation at the service of liquid solid interfaces: insight from molecular dynamics

Jean-François Dufrêche , Magali Duvail , Bertrand Siboulet , Mario Špadina , Wang, Kunyu
Workshop on Solid-Liquid Interfaces, ICSM, Sep 2022, Bagnolssur-Cèze, France
Communication dans un congrès hal-04810705 v1

Nanometric structure of liquid-liquid interfaces containing an extractant: Experiments and molecular dynamics modelling

Luc Girard , Jing Wang , Philippe Guilbaud , Magali Duvail
Advances in surfaces interfaces and interphases 2022, Elsevier, May 2022, Online, China
Communication dans un congrès hal-04716818 v1
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Molecular dynamics and paramagnetic Nuclear Magnetic Resonance coupling for the coordination mode determination of An VI complexes in solution

Clovis Poulin-Ponnelle , Thomas Dumas , Magali Duvail , Claude Berthon
44th international conference on coordination chemistry, Aug 2022, Rimini, Italy
Communication dans un congrès cea-04743515 v1

Nanometric organization of a liquid-liquid interface containing a malonamide extractant: experiments and molecular dynamics simulations

Luc Girard , Jing Wang , Philippe Guilbaud , Magali Duvail , Olivier Diat
International solvent extraction conference (ISEC 2022), Sep 2022, Gothenburg, Sweden
Communication dans un congrès hal-04716840 v1

Aggregation of malonamides (DMDOHEMA) extractants in Ionic Liquids by Molecular Dynamics

Sébastien Le Crom , Magali Duvail , Sandrine Dourdain , S Pellet-Rostaing
17th Conference of the International Association of Colloid and Interface Scientists (IACIS 2022), Jun 2022, Brisbane (AU), Australia
Communication dans un congrès hal-04695979 v1

Development of multi-scale approaches to unravel the phenomena associated with rare earth transfer in separation chemistry

Magali Duvail
Workshop "The Mathematics of Soft Matter, Structure and Dynamics", Aurora Clark, Feb 2022, Chicago (IL), United States
Communication dans un congrès hal-04693305 v1

Unraveling the Thermodynamics Properties of Rare-earth Reverse Micelle Involved in Separation Chemistry: A Multi-scale Approach

Magali Duvail , Philippe Guilbaud , Simon Stemplinger , Thomas Zemb , Jean-François Dufrêche
17th Conference of International Association of Colloid and Interface Scientists (IACIS 2022), Jun 2022, Brisbane (AU), Australia
Communication dans un congrès hal-04693294 v1

Extended X-ray Absortion Fine Structure and Theoretical Models to describe actinides and fission products in the nuclear fuel cycle.

Thomas Dumas , Magali Duvail , Sandrine Dourdain , Pier Lorenzo Solari , Christophe Hennig et al.
ESRF User Meeting, Feb 2021, grenoble, France
Communication dans un congrès cea-04735941 v1

Separation chemistry: Towards a predictive model of the liquid-liquid extraction using multiscale approaches

Magali Duvail , Michael Bley , Mario Špadina , Steven van Damme , Yushu Chen et al.
Wébinaire du GDR Promethée « Calculs d’équilibres thermodynamiques pour les procédés hydrométallurgiques : état de l’art et défis », Marie Le Page Mostefa; Laurent Cassayre, Nov 2021, Conférence en ligne, France
Communication dans un congrès hal-04693335 v1

Study of the liquid-liquid interface containing an extractant: Experiments and molecular dynamics modelling

Jing Wang , Luc Girard , Olivier Diat , Magali Duvail , Philippe Guilbaud
NFC3 Nuclear Fuel Cycle: A Chemistry Conference, May 2021, Evenium Net, France
Communication dans un congrès cea-04804678 v1

Origin of the second harmonic generation signal at the water-air interface

Y. Foucaud , Rodolphe Vuilleumier , Bertrand Siboulet , Magali Duvail , Olivier Diat et al.
European Colloid and Interface Society ECIS 2021, Sep 2021, Athènes, Greece
Communication dans un congrès hal-04695950 v1

Study of the liquid-liquid interface containing an extractant: Experiments and molecular dynamics modelling

Jing Wang , Luc Girard , Philippe Guilbaud , Olivier Diat , Magali Duvail
Rencontre de Chimie Physique 2019, Oct 2019, Biarritz, France
Communication dans un congrès hal-04717094 v1
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Estimation de l’enthalpie d’excès à partir de l’enthalpie de dilution pour les systèmes (alcanes+N,N-dialkylamides) : approche expérimentale et théorique

Mathilde Coquil , Nathalie Boubals , Marie-Christine Charbonnel , Magali Duvail , Jean-François Dufreche
SFGP2019, Oct 2019, Nantes, France
Communication dans un congrès cea-04740919 v1

Role of alkali cation in early stage of oligomerization in silicate fluids: a molecular dynamics study

Amaury Coste , Arnaud Poulesquen , Jean-François Dufrêche , Magali Duvail
Balard Conference, Jun 2018, Montpellier, France
Communication dans un congrès hal-01999458 v1

Phenomena associated to the transfer of rare earths involved in separation chemistry: from the molecular modelling to chemical engineering

Magali Duvail , Philippe Guilbaud , M. Bley , S. van Damme , Y.-S. Chen et al.
International Conference on Science, Technology and Applications of Rare Earths (ICSTAR-2018), Sep 2018, Tirupati, India
Communication dans un congrès hal-02004068 v1

Molecular Simulation of Phase Diagrams from the Osmotic Equilibrium Method: Vapor Pressure and Activities in Complex Solutions

Michael Bley , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
Tenth Liblice Conference on the Statistical Mechanics of Liquids, Jun 2018, Srni, Czech Republic
Communication dans un congrès hal-04695997 v1

Activity Coecients from Liquid-Vapor Interfaces: A Molecular Dynamic Approach for Separation Chemistry

Michael Bley , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
Interfaces Against Pollution IAP 2018, Jun 2018, La Grande Motte, France
Communication dans un congrès hal-04696001 v1

Thermodynamic approach of uranium(VI) extraction by N,N-(2-ethylhexyl)isobutyramide

M. Coquil , Nathalie Boubals , Magali Duvail , Jean-François Dufrêche , Mc. Charbonnel
Summer School CCP5, Jul 2018, Lancaster, United Kingdom
Communication dans un congrès cea-02338617 v1

Role of alkali cation in early stage of oligomerization in silicate fluids: a molecular dynamics study

Amaury Coste , Arnaud Poulesquen , Jean-François Dufrêche , Magali Duvail
Interfaces Against Pollution 2018, Jun 2018, La Grande Motte, France
Communication dans un congrès hal-02276181 v1

What governs the stability of reverse micelles in rare-earth separation: a chemical model based on a multiscale approach

Magali Duvail , Yushu Chen , Steven van Damme , Philippe Guilbaud , Thomas Zemb et al.
7th EuCheMS Chemistry Congress, Aug 2018, Liverpool, United Kingdom
Communication dans un congrès hal-04693367 v1

Phenomena associated to the transfer of rare earth involved in separation chemistry: from the molecular modelling to the chemical engineering

Magali Duvail , Philippe Guilbaud , Michael Bley , Steven van Damme , Yushu Chen et al.
Balard Conference 2018, Jun 2018, Montpellier, France
Communication dans un congrès hal-04693379 v1
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Activity Coefficients from Vapor-Liquid Interfaces: A Molecular Dynamics Approach for Separation Chemistry

M. Bley , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
Journees Scientifiques de Marcoule (JSM - 2018), Jun 2018, Bagnols Sur Ceze, France
Communication dans un congrès cea-02338585 v1
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Theory at the ICSM and a simple description of charged liquid solid interfaces: an insight from molecular dynamics

Jean-François Dufrêche , Magali Duvail , Bertrand Siboulet , Mario Špadina , Michael Bley et al.
Annual retreat of the biomaterials department of the Max Planck Institute of Colloids and Interfaces, May 2017, Tabarz, Germany
Communication dans un congrès hal-04814220 v1

Simulating Osmotic Equilibria: A New Tool to Calculate Osmotic and Activity Coefficients in Concentrated Solutions

Michael Bley , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
Thermodynamics 2017, Sep 2017, Edinburgh, United Kingdom
Communication dans un congrès hal-04696016 v1

From Molecular Dynamics Simulation of Liquid-Vapor Interfaces to Activity Coefficients

Michael Bley , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
Balard Post(PhD)2 Days, Dec 2017, Montpellier, France
Communication dans un congrès hal-04696007 v1

Condensation at a charged surface a molecular dynamics investigation of the Stern layer for water-silica interfaces

S. Hocine , R. Hartkamp , B. Siboulet , B. Coasne , Jean-François Dufrêche et al.
Ballard Conference 2016, Apr 2016, Montpellier, France
Communication dans un congrès cea-02431797 v1

Study of aggregation phenomena in the organic phase for separation chemistry

M. Bley , Magali Duvail , P. Guilbaud , Jean-François Dufrêche
16emes Journees Scientifiques de Marcoule (JSM - 2016), Jun 2016, Bagnols-Sur-Ceze, France
Communication dans un congrès hal-02441923 v1

Condensation d'ion sur une surface chargee analyse par dynamique moleculaire de la couche de Stern pour une interface eau-silice

S. Hocine , R. Hartkamp , B. Siboulet , M. Duvail , B. Coasne et al.
5emes Journées de l’Association Française de l’Adsorption Paris, Feb 2016, Paris, France
Communication dans un congrès cea-02431817 v1

Phenomena associated to the transfer of rare earth involved in separation chemistry: from the molecular modelling to the chemical engineering

Magali Duvail , Philippe Guilbaud , Thanh-Nghi Nguyen , Michael Bley , Anwesa Karmakar et al.
CEFIPRA Workshop on Challenges in the Processing and Recycling of Rare-earth, Jul 2016, Pune, India
Communication dans un congrès hal-04693420 v1

Multiscale modelling of ions in solutions: a challenge for the separation chemistry

Magali Duvail , Thanh-Nghi Nguyen , John Jairo Molina , Yushu Chen , Steven van Damme et al.
34th International Conference on Solution Chemistry, Aug 2015, Prague, Czech Republic
Communication dans un congrès hal-04693594 v1

Multiscale Modeling of Ions in Solution

Magali Duvail , Thanh-Nghi Nguyen , John Jairo Molina , Steven van Damme , Yushu Chen et al.
Telluride Reseach Science Center Workshop "Ions in Aqueous Solutions and Molecular Biology: Theory, simulation, modeling", Jul 2014, Telluride (CO), United States
Communication dans un congrès hal-04693844 v1

Thermodynamics properties of microemulsions involved in ion separation methods: a mesoscopic modelling approach

Magali Duvail , Thomas Zemb , Lise Arleth , Jean-François Dufrêche
Thermodynamics Conference, Sep 2013, Manchester, United Kingdom
Communication dans un congrès hal-04693846 v1

Modélisation mésoscopique des microémulsions

Magali Duvail , Jean-François Dufrêche , Thomas Zemb , Lise Arleth , Stjepan Marčelja
Atelier CFCAM "Modélisation multi-échelle", Feb 2013, Paris, France
Communication dans un congrès hal-04693858 v1

Multiscale Modeling of Ionic Transport in Charged Clays

Magali Duvail , Daniel Coelho , Samir Bekri , Benjamin Rotenberg
Goldschmidt Conference 2011, Aug 2011, Prague, Czech Republic
Communication dans un congrès hal-04693874 v1

Multiscale Modeling of Ionic Transport in Charged Clays

Magali Duvail , Daniel Coelho , Samir Bekri , Benjamin Rotenberg
32nd International Conference on Solution Chemistry, Aug 2011, La Grande Motte, France
Communication dans un congrès hal-04693866 v1

Lanthanide Salts Concentrated Aqueous Solutions: Structural Characterization

Magali Duvail , Alexandre Ruas , Philippe Moisy , Jean-Pierre Simonin , Olivier Bernard et al.
Very Heavy Metals 2009, May 2009, Canet en Roussillon, France
Communication dans un congrès hal-04693882 v1

Lipophilic aminopolycarboxylate-based ligands for the recycling of rare earths

Fabrice Giusti , Tamir Sukhbaatar , Raphaëlle Piton , Guilhem Arrachart , Magali Duvail et al.
BOSS XVIII 18th Belgian Organic Synthesis Symposium, May 2024, Liège, Belgium
Poster de conférence hal-04768315 v1

Simulating of synergistic phenomena in ionic solutions encountered in extraction uranium process

Jordan Klein , Magali Duvail , Sandrine Dourdain
Journée des doctorants de l'ICSM, Apr 2024, Bagnols Sur Cèze, France
Poster de conférence hal-04692710 v1

Stability of colloidal organic dispersions predicted by multi-scale modelling

Gustave Szczepan , Magali Duvail , Jean-François Dufrêche
Journées Scientifiques de l’ISEC 2024, Jun 2024, Bagnols sur Cèze, France
Poster de conférence hal-04692718 v1

Simulation of the equilibrium and the transport of ions at the liquid-liquid interfaces

Lara Ziberna , Philippe Guilbaud , Jean-François Dufrêche , Magali Duvail
38th Conference of the European Colloid & Interface Society, Sep 2024, Copenaghen, Denmark
Poster de conférence hal-04695743 v1

Stability of colloidal organic dispersions predicted by multi-scale modelling

Gustave Szczepan , Magali Duvail , Jean-François Dufrêche
Journée des doctorants de l'ICSM, Apr 2024, Bagnols sur Cèze, France
Poster de conférence hal-04692711 v1

Molecular prediction of water transfer in water-octanol separation systems

Erwann Guillam , Magali Duvail , Jean-François Dufrêche
38th Conference of the European Colloid & Interface Society, Sep 2024, Copenhague, Denmark
Poster de conférence hal-04693043 v1

Simulating of synergistic phenomena in ionic solutions encountered in extraction uranium process

Jordan Klein , Magali Duvail , Sandrine Dourdain
Journée scientifique de l'ISEC, Jun 2024, Bagnols sur Cèze, France
Poster de conférence hal-04692719 v1

Simulation of the equilibrium and the transport of ions at the liquid-liquid interfaces

Lara Ziberna , Philippe Guilbaud , Jean-François Dufrêche , Magali Duvail
Journée Scientifiques ISEC, Sep 2023, Marcoule, France
Poster de conférence hal-04695711 v1

Simulation of the equilibrium and the transport of ions at the liquid-liquid interfaces

Lara Ziberna , Philippe Guilbaud , Jean-François Dufrêche , Magali Duvail
CCP5 Summer school 2023, Jul 2023, Durham, United Kingdom
Poster de conférence hal-04695718 v1

Molecular prediction of ion transfer for liquid-liquid extraction

Erwann Guillam , Magali Duvail , Jean-François Dufrêche
CCP5 Summer School 2023, Jul 2023, Durham, United Kingdom
Poster de conférence hal-04692746 v1

Simulation of the equilibrium and the transport of ions at the liquid-liquid interfaces

Lara Ziberna , Philippe Guilbaud , Jean-François Dufrêche , Magali Duvail
Journée des thésards ICSM, Apr 2023, Marcoule, France
Poster de conférence hal-04695728 v1

Molecular prediction of ion transfer for liquid-liquid extraction

Erwann Guillam , Magali Duvail , Jean-François Dufrêche
Journées Scientifiques de l'ISEC, Sep 2023, Marcoule, France
Poster de conférence hal-04692766 v1

Molecular prediction of ion transfer for liquid-liquid extraction

Erwann Guillam , Magali Duvail , Jean-François Dufrêche
Journée des thésards de l'ICSM, Apr 2023, Marcoule, France
Poster de conférence hal-04692731 v1

Hydration mechanisms of uranium dioxide (UO2): new insights from ab initio molecular dynamics simulations

Y. Foucaud , Solène Bertolotto , Stephanie Szenknect , Magali Duvail , Bertrand Siboulet et al.
Balard Conference 2021, Jun 2021, Montpellier, France
Poster de conférence hal-04696078 v1

Multiscale Modelling of Liquid/Liquid Extraction: Study of the Organic Phase and the Liquid/Liquid Interface

Marin Vatin , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
CCP5 summer school, Jul 2019, Durham, United Kingdom
Poster de conférence hal-04695671 v1
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Investigation of the role of alkali cation in early stage of oligomerization in silicate fluids: a molecular dynamics study

Amaury Coste , Olivier Diat , Arnaud Poulesquen , Jean-François Dufrêche , Magali Duvail
7th EuCheMS Chemistry Congress, Aug 2018, Liverpool, United Kingdom
Poster de conférence hal-02142629 v1
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Modelling phase transfer of electrolytes in emulsified microemulsions

Magali Duvail , Simon Gourdin-Bertin , Jean-François Dufrêche , Thomas Zemb
European Colloid and Interface Society (ECIS 2018), Sep 2018, Ljubljana, Slovenia
Poster de conférence hal-04693900 v1

Molecular modelling of silicate fluids applied to geopolymers

Amaury Coste , Jean-François Dufrêche , Magali Duvail
CCP5 summer school, Jul 2017, Lancaster, United Kingdom
Poster de conférence hal-04695563 v1
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Simulating osmotic equilibria A new tool to calculate activity coefficients in solution

M. Bley , Magali Duvail , Philippe Guilbaud , Jean-François Dufrêche
Les 17èmes Journées Scientifiques de Marcoule, Jun 2017, Bagnols Sur Ceze, France. CEA Marcoule, 2017
Poster de conférence hal-02417800 v1

Molecular modelling of aqueous alumino-silicates fluids for ground stabilization

Amaury Coste , Jean-François Dufrêche , Magali Duvail
European Conference of Physical Chemistry (ECPC) 2017, Sep 2017, Borgo, France
Poster de conférence hal-04695561 v1
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Adsorption along the alkali series on silica surfaces : reversal of adsorption selectivity with pH studied with molecular dynamics

Sarah Hocine , Bertrand Siboulet , Magali Duvail , Remco Hartkamp , Benoit Coasne et al.
Journées annuelles de l'Association Française de l'Adsorption, Feb 2016, Paris, France
Poster de conférence hal-04810819 v1
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Specificity of ionic adsorption in silicas studied with molecular dynamics and potential of mean force

S. Hocine , Bertrand Siboulet , M. Duvail , Benoit Coasne , P. Turq et al.
LowPerm 2015 - Low permeability media and nanoporous materials from characterisation to modelling, Jun 2015, Rueil Malmaison, France. 2015
Poster de conférence cea-02491621 v1
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Ionic specificity of adsorption on silica surfaces : an analysis with molecular dynamics and potential of mean force

Bertrand Siboulet , Sarah Hocine , Magali Duvail , Benoit Coasne , Pierre Turq et al.
Journées scientifiques de l'association française d'adsorption, Feb 2015, Paris, France
Poster de conférence hal-04783222 v1
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Microemulsions: a new model for organic phases involved in ion separation methods

Magali Duvail , Jean-François Dufrêche , Thomas Zemb
Emulsification : Modélisation, Technologies et Applications, Nov 2012, Lyon, France
Poster de conférence hal-04693919 v1

Hydration of La3+ by Molecular Dynamics Simulations using Explicit Polarization

Magali Duvail , Riccardo Spezia , Pierre Vitorge , Thierry Cartailler
Conference on Computational Physics 2007, Sep 2007, Brussels, Belgium
Poster de conférence hal-00184480 v1

Molecular Dynamics study of La(H2O)216[3+]

Magali Duvail , Marc Souaille , Pierre Vitorge , Thierry Cartailler
6ème journée scientifique de la DEN, Jun 2006, Chatenay-Malabry, France. 2006
Poster de conférence hal-00110205 v1

Hydration of Ion La3+, a Molecular Dynamics Study

Magali Duvail , Marc Souaille , Pierre Vitorge , Thierry Cartailler
CCP5 Summer School, Jul 2006, Cardiff, United Kingdom. 2006
Poster de conférence hal-00110195 v1

Hydrolysis of hard cations, a molecular dynamics study

Magali Duvail , Marc Souaille , Pierre Vitorge , Thierry Cartailler
5ème Journée scientifique de la DEN, Jun 2005, Ecole Polytechnique, Palaiseau, France. 2005
Poster de conférence hal-00110206 v1