Magali Duvail

Identifiants chercheurs

IdHAL :

magali-duvail

ORCID :

0000-0003-1586-260X

IdRef :

12376730X

VIAF :

215111708

ISNI :

0000000359242074

ResearcherID :

http://www.researcherid.com/rid/B-7601-2016

Présentation

Publications

Article dans une revue (52)

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-05018575v1
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 Duvailet al. Hydrometallurgy, 2025, 231, pp.106415. ⟨10.1016/j.hydromet.2024.106415⟩ Article dans une revue hal-04791847v1
Insights from molecular dynamics: What drives the Eu(NO3)3 aggregate formation in solvent extraction? Lara Žiberna,Philippe Guilbaud,Erwann Guillam,Magali Duvail Journal of Molecular Liquids, 2025, 438 PartB, pp.128711. ⟨10.1016/j.molliq.2025.128711⟩ Article dans une revue hal-05318281v1
Structure and chemistry of uranium dioxide (UO2) in water from first-principles molecular dynamics simulations Geoffroy Rodrik,Y. Foucaud,Bertrand Siboulet,Magali Duvail,Stephanie Szenknectet al. Colloids and Surfaces A: Physicochemical and Engineering Aspects, In press, 721, pp.136827. ⟨10.1016/j.colsurfa.2025.136827⟩ Article dans une revue hal-05063003v1
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 Dufrêcheet al. Journal of Chemical Theory and Computation, 2024, 20 (3), pp.1282-1292. ⟨10.1021/acs.jctc.3c01162⟩ Article dans une revue hal-04417824v1
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-04693938v1
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-04154470v1
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-03325902v1
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-03653482v1
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-03436543v1
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-03325952v1
Why Local and Non-local Terms are Essential for Second Harmonic Generation Simulation? Y. Foucaud,Jean-François Dufrêche,Bertrand Siboulet,Magali Duvail,Alban Jonchereet al. Physical Chemistry Chemical Physics, 2022, 24, pp.12961-12973. ⟨10.1039/D1CP05437F⟩ Article dans une revue hal-03653959v1
Contribution of molecular dynamics in pNMR for the structural determination of AnV and AnVI 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-03790213v1
Deciphering Second Harmonic Generation Signals Y. Foucaud,Bertrand Siboulet,Magali Duvail,Alban Jonchere,Olivier Diatet al. Chemical Science, 2021, 12 (45), pp.15134-15142. ⟨10.1039/D1SC03960A⟩ Article dans une revue hal-03411692v1
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-03120483v1
Using Microemulsions: Formulation Based on Knowledge of Their Mesostructure Michael Gradzielski,Magali Duvail,Paula Malo de Molina,Miriam Simon,Yeshayahu Talmonet al. Chemical Reviews, 2021, 121 (10), pp.5671-5740. ⟨10.1021/acs.chemrev.0c00812⟩ Article dans une revue hal-03325883v1
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-03201940v1
Probing the existence of uranyl trisulfate structures in the AMEX solvent extraction process Tamir Sukhbaatar,Magali Duvail,Thomas Dumas,Sandrine Dourdain,Guilhem Arrachartet al. Chemical Communications, 2019, 55, pp.7583-7586. ⟨10.1039/c9cc02651g⟩ Article dans une revue hal-02161600v1
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-02171608v1
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 Berthonet al. Physical Chemistry Chemical Physics, 2019, 21 (15), pp.7894-7906. ⟨10.1039/C8CP07230B⟩ Article dans une revue hal-02109047v1
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-01998379v1
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 Theisenet al. Molecular Physics, 2018, 116 (15-16), pp.2009-2021. ⟨10.1080/00268976.2018.1444209⟩ Article dans une revue cea-01760168v1
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-01998392v1
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 Zembet al. Soft Matter, 2017, 13 (33), pp.5518-5526. ⟨10.1039/C7SM00733G⟩ Article dans une revue hal-02000001v1
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-02000040v1
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-01999620v1
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 Henniget al. Inorganic Chemistry, 2017, 56 (3), pp.1300-1308. ⟨10.1021/acs.inorgchem.6b02408⟩ Article dans une revue hal-02000048v1
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 Coasneet al. Journal of Physical Chemistry C, 2016, 120 (2), pp.963-973. ⟨10.1021/acs.jpcc.5b08836⟩ Article dans une revue hal-02000098v1
Recycling metals by controlled transfer of ionic species between complex fluids: en route to “ienaics” Thomas Zemb,Caroline Bauer,Pierre Bauduin,Luc Belloni,Christophe Dejugnatet al. Colloid and Polymer Science, 2015, 293 (1), pp.1-22. ⟨10.1007/s00396-014-3447-x⟩ Article dans une revue hal-01187792v1
Multi-scale modelling of uranyl chloride solutions Thanh-Nghi Nguyen,Magali Duvail,Arnaud Villard,John Jairo Molina,Philippe Guilbaudet al. The Journal of Chemical Physics, 2015, 142 (2), pp.024501. ⟨10.1063/1.4905008⟩ Article dans une revue hal-02000182v1
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-02000133v1
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-01472416v1
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-02001423v1
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-02001920v1
Numerical homogenization of electrokinetic equations in porous media using lattice-Boltzmann simulations Amaël Obliger,Magali Duvail,Marie Jardat,Daniel Coelho,Samir Bekriet al. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics [2001-2015], 2013, 88, pp.013019. ⟨10.1103/PhysRevE.88.013019⟩ Article dans une revue hal-01078978v1
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-02000312v1
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 [2001-2015], 2013, 88, pp.013308. ⟨10.1103/PhysRevE.88.013308⟩ Article dans une revue hal-01078977v1
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 Berthonet al. Inorganic Chemistry, 2011, 50 (14), pp.6557-6566. ⟨10.1021/ic200271e⟩ Article dans une revue hal-04693255v1
Revised ionic radii of lanthanoid(III) ions in aqueous solution Paola d'Angelo,Andrea Zitolo,Valentina Migliorati,Giovanni Chillemi,Magali Duvailet al. Inorganic Chemistry, 2011, 50 (10), pp.4572-4579. ⟨10.1021/ic200260r⟩ Article dans une revue hal-00616990v1
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-03326157v1
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-00616991v1
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-02002579v1
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-00870636v1
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-02002610v1
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-00535910v1
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-00366914v1
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 hal-00431633v1
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-00403284v1
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-00281352v1
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-00164597v1
Temperature dependence of hydrated La&lt;sup&gt;3+&lt;/sup&gt; 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-00184474v1
A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co&lt;sup&gt;2+&lt;/sup&gt; Riccardo Spezia,Magali Duvail,Pierre Vitorge,Thierry Cartailler,Jeanine Tortajadaet al. Journal of Physical Chemistry A, 2006, 110 (48), pp.13081-13088. ⟨10.1021/jp064688z⟩ Article dans une revue istex hal-00137636v1

Communication dans un congrès (47)

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-04693036v1
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-04692672v1
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-04693017v1
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-04695206v1
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-04692850v1
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-04692846v1
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-04693021v1
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-04693032v1
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-04692791v1
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-04692785v1
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-04692811v1
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-04693294v1
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-04695979v1
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-04693305v1
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-04716818v1
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-04810705v1
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-04743515v1
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-04716840v1
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 Henniget al. ESRF User Meeting, Feb 2021, grenoble, France Communication dans un congrès cea-04735941v1
Origin of the second harmonic generation signal at the water-air interface Y. Foucaud,Rodolphe Vuilleumier,Bertrand Siboulet,Magali Duvail,Olivier Diatet al. European Colloid and Interface Society ECIS 2021, Sep 2021, Athènes, Greece Communication dans un congrès hal-04695950v1
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-04804678v1
Separation chemistry: Towards a predictive model of the liquid-liquid extraction using multiscale approaches Magali Duvail,Michael Bley,Mario Špadina,Steven van Damme,Yushu Chenet 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-04693335v1
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-04717094v1
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-04740919v1
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-02338585v1
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. Chenet al. International Conference on Science, Technology and Applications of Rare Earths (ICSTAR-2018), Sep 2018, Tirupati, India Communication dans un congrès hal-02004068v1
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-01999458v1
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-02338617v1
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-04696001v1
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-04695997v1
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-02276181v1
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 Zembet al. 7th EuCheMS Chemistry Congress, Aug 2018, Liverpool, United Kingdom Communication dans un congrès hal-04693367v1
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 Chenet al. Balard Conference 2018, Jun 2018, Montpellier, France Communication dans un congrès hal-04693379v1
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-04696007v1
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 Bleyet 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-04814220v1
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-04696016v1
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 Karmakaret al. CEFIPRA Workshop on Challenges in the Processing and Recycling of Rare-earth, Jul 2016, Pune, India Communication dans un congrès hal-04693420v1
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-02441923v1
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 Dufrêcheet al. Ballard Conference 2016, Apr 2016, Montpellier, France Communication dans un congrès cea-02431797v1
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. Coasneet al. 5emes Journées de l’Association Française de l’Adsorption Paris, Feb 2016, Paris, France Communication dans un congrès cea-02431817v1
Multiscale modelling of ions in solutions: a challenge for the separation chemistry Magali Duvail,Thanh-Nghi Nguyen,John Jairo Molina,Yushu Chen,Steven van Dammeet al. 34th International Conference on Solution Chemistry, Aug 2015, Prague, Czech Republic Communication dans un congrès hal-04693594v1
Multiscale Modeling of Ions in Solution Magali Duvail,Thanh-Nghi Nguyen,John Jairo Molina,Steven van Damme,Yushu Chenet 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-04693844v1
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-04693846v1
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-04693858v1
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-04693874v1
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-04693866v1
Lanthanide Salts Concentrated Aqueous Solutions: Structural Characterization Magali Duvail,Alexandre Ruas,Philippe Moisy,Jean-Pierre Simonin,Olivier Bernardet al. Very Heavy Metals 2009, May 2009, Canet en Roussillon, France Communication dans un congrès hal-04693882v1

Poster de conférence (28)

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-04692719v1
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-04693043v1
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-04692710v1
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-04695743v1
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-04692718v1
Lipophilic aminopolycarboxylate-based ligands for the recycling of rare earths Fabrice Giusti,Tamir Sukhbaatar,Raphaëlle Piton,Guilhem Arrachart,Magali Duvailet al. BOSS XVIII 18th Belgian Organic Synthesis Symposium, May 2024, Liège, Belgium Poster de conférence hal-04768315v1
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-04692711v1
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-04692731v1
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-04692766v1
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-04692746v1
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-04695718v1
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-04695711v1
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-04695728v1
Hydration mechanisms of uranium dioxide (UO2): new insights from ab initio molecular dynamics simulations Y. Foucaud,Solène Bertolotto,Stephanie Szenknect,Magali Duvail,Bertrand Sibouletet al. Balard Conference 2021, Jun 2021, Montpellier, France Poster de conférence hal-04696078v1
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-04695671v1
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-02142629v1
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-04693900v1
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-04695563v1
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-02417800v1
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-04695561v1
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 Coasneet al. Journées annuelles de l'Association Française de l'Adsorption, Feb 2016, Paris, France Poster de conférence hal-04810819v1
Specificity of ionic adsorption in silicas studied with molecular dynamics and potential of mean force S. Hocine,Bertrand Siboulet,M. Duvail,Benoit Coasne,P. Turqet al. LowPerm 2015 - Low permeability media and nanoporous materials from characterisation to modelling, Jun 2015, Rueil Malmaison, France. 2015 Poster de conférence cea-02491621v1
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 Turqet al. Journées scientifiques de l'association française d'adsorption, Feb 2015, Paris, France Poster de conférence hal-04783222v1
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-04693919v1
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-00184480v1
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-00110205v1
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-00110195v1
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-00110206v1

Chapitre d'ouvrage (1)

Stiff and flexible water-poor microemulsions: disconnected and bicontinuous microstructures, their phase diagrams and scattering properties Magali Duvail,Jean-François Dufrêche,Lise Arleth,Thomas Zemb Colloid and Interface Chemistry for Nanotechnology, pp.503-528, 2013, 9781466569058 Chapitre d'ouvrage hal-02003980v1

Thèse (1)

Etude des trications lanthanide en solution aqueuse par dynamique moléculaire Magali Duvail Autre. Université Paris Sud - Paris XI, 2007. Français. ⟨NNT : ⟩ Thèse tel-00230914v1

HDR (1)

Modélisation Multi-Echelle pour les Phénomènes de Transfert en Chimie Séparative : de l'Atome aux Procédés Magali Duvail Chimie théorique et/ou physique. Université de Montpellier, 2017 HDR tel-03326911v1