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43

Magali DUVAIL


Journal articles33 documents

  • Amaury Coste, Arnaud Poulesquen, Olivier Diat, Jean-Francois Dufrêche, Magali Duvail. Investigation of the Structure of Concentrated NaOH Aqueous Solutions by Combining Molecular Dynamics and Wide-Angle X-ray Scattering. Journal of Physical Chemistry B, American Chemical Society, 2019, 123 (24), pp.5121-5130. ⟨10.1021/acs.jpcb.9b00495⟩. ⟨hal-02171608⟩
  • Magali Duvail, Thomas Dumas, Amaury Paquet, Amaury Coste, Laurence Berthon, et al.. UO22+ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approach. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (15), pp.7894-7906. ⟨10.1039/C8CP07230B⟩. ⟨hal-02109047⟩
  • Tamir Sukhbaatar, Magali Duvail, Thomas Dumas, Sandrine Dourdain, Guilhem Arrachart, et al.. Probing the existence of uranyl trisulfate structures in the AMEX solvent extraction process. Chemical Communications, Royal Society of Chemistry, 2019, 55, pp.7583-7586. ⟨10.1039/c9cc02651g⟩. ⟨hal-02161600⟩
  • Michael Bley, Magali Duvail, Philippe Guilbaud, Jean-François Dufrêche. Activity Coefficients of Aqueous Sodium, Calcium, and Europium Nitrate Solutions from Osmotic Equilibrium MD Simulations. Journal of Physical Chemistry B, American Chemical Society, 2018, 122 (31), pp.7726-7736. ⟨10.1021/acs.jpcb.8b04950⟩. ⟨hal-01998392⟩
  • Anwesa Karmakar, Magali Duvail, Michael Bley, Thomas Zemb, Jean-François Dufrêche. Combined supramolecular and mesoscale modelling of liquid–liquid extraction of rare earth salts. Colloids and Surfaces A: Physicochemical and Engineering Aspects, Elsevier, 2018, 555, pp.713-727. ⟨10.1016/j.colsurfa.2018.07.013⟩. ⟨hal-01998379⟩
  • Michael Bley, Magali Duvail, Philippe Guilbaud, Christophe Penisson, Johannes Theisen, et al.. Molecular simulation of binary phase diagrams from the osmotic equilibrium method: vapour pressure and activity in water–ethanol mixtures. Molecular Physics, Taylor & Francis, 2018, 116 (15-16), pp.2009-2021. ⟨10.1080/00268976.2018.1444209⟩. ⟨cea-01760168⟩
  • Florian Lahrouch, Anne Christine Chamayou, Gaelle Creff, Magali Duvail, Christoph Hennig, et al.. A Combined Spectroscopic/Molecular Dynamic Study for Investigating a Methyl-Carboxylated PEI as a Potential Uranium Decorporation Agent. Inorganic Chemistry, American Chemical Society, 2017, 56 (3), pp.1300-1308. ⟨10.1021/acs.inorgchem.6b02408⟩. ⟨hal-02000048⟩
  • Michael Bley, Magali Duvail, Philippe Guilbaud, Jean-François Dufrêche. Simulating Osmotic Equilibria: A New Tool for Calculating Activity Coefficients in Concentrated Aqueous Salt Solutions. Journal of Physical Chemistry B, American Chemical Society, 2017, 121 (41), pp.9647-9658. ⟨10.1021/acs.jpcb.7b04011⟩. ⟨hal-01999620⟩
  • Yushu Chen, Magali Duvail, Philippe Guilbaud, Jean-François Dufrêche. Stability of reverse micelles in rare-earth separation: a chemical model based on a molecular approach. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (10), pp.7094-7100. ⟨10.1039/C6CP07843E⟩. ⟨hal-02000040⟩
  • Magali Duvail, Steven van Damme, Philippe Guilbaud, Yushu Chen, Thomas Zemb, et al.. The role of curvature effects in liquid–liquid extraction: assessing organic phase mesoscopic properties from MD simulations. Soft Matter, Royal Society of Chemistry, 2017, 13 (33), pp.5518-5526. ⟨10.1039/C7SM00733G⟩. ⟨hal-02000001⟩
  • Sarah Hocine, Remco Hartkamp, Bertrand Siboulet, Magali Duvail, Benoît Coasne, et al.. How Ion Condensation Occurs at a Charged Surface: A Molecular Dynamics Investigation of the Stern Layer for Water–Silica Interfaces. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (2), pp.963-973. ⟨10.1021/acs.jpcc.5b08836⟩. ⟨hal-02000098⟩
  • Magali Duvail, Arnaud Villard, Thanh-Nghi Nguyen, Jean-François Dufrêche. Thermodynamics of Associated Electrolytes in Water: Molecular Dynamics Simulations of Sulfate Solutions. Journal of Physical Chemistry B, American Chemical Society, 2015, 119 (34), pp.11184-11195. ⟨10.1021/acs.jpcb.5b03088⟩. ⟨hal-02000133⟩
  • Thomas Zemb, Caroline Bauer, Pierre Bauduin, Luc Belloni, Christophe Dejugnat, et al.. Recycling metals by controlled transfer of ionic species between complex fluids: en route to “ienaics”. Colloid and Polymer Science, Springer Verlag, 2015, 293 (1), pp.1-22. ⟨10.1007/s00396-014-3447-x⟩. ⟨hal-01187792⟩
  • Thanh-Nghi Nguyen, Magali Duvail, Arnaud Villard, John Jairo Molina, Philippe Guilbaud, et al.. Multi-scale modelling of uranyl chloride solutions. Journal of Chemical Physics, American Institute of Physics, 2015, 142 (2), pp.024501. ⟨10.1063/1.4905008⟩. ⟨hal-02000182⟩
  • Magali Duvail, Lise Arleth, Thomas Zemb, Jean-François Dufrêche. Predicting for thermodynamic instabilities in water/oil/surfactant microemulsions: A mesoscopic modelling approach. Journal of Chemical Physics, American Institute of Physics, 2014, 140 (16), pp.164711. ⟨10.1063/1.4873357⟩. ⟨hal-02001423⟩
  • Dufrêche J-F, Duvail M., Siboulet B., Jardat M., Bernard O.. Modelling of mutual diffusion for associated electrolytes solution: ZnSO4 and MgSO4 aqueous solutions. Molecular Physics, Taylor & Francis, 2014, 112 (9-10), pp.1405 - 1417. ⟨10.1080/00268976.2014.903306⟩. ⟨hal-01472416⟩
  • Magali Duvail, Jean-François Dufrêche, Lise Arleth, Thomas Zemb. Mesoscopic modelling of frustration in microemulsions. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (19), pp.7133. ⟨10.1039/C3CP43981J⟩. ⟨hal-02001920⟩
  • Thomas Zemb, Magali Duvail, Jean-François Dufrêche. Reverse Aggregates as Adaptive Self-Assembled Systems for Selective Liquid-Liquid Cation Extraction. Israel Journal of Chemistry, Wiley-VCH Verlag, 2013, 53 (1-2), pp.108-112. ⟨10.1002/ijch.201200091⟩. ⟨hal-02000312⟩
  • Maximilien Levesque, Magali Duvail, Ignacio Pagonabarraga, Daan Frenkel, Benjamin Rotenberg. Accounting for adsorption and desorption in Lattice-Boltzmann simulations. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2013, 88, pp.013308. ⟨10.1103/PhysRevE.88.013308⟩. ⟨hal-01078977⟩
  • Amaël Obliger, Magali Duvail, Marie Jardat, Daniel Coelho, Samir Bekri, et al.. Numerical homogenization of electrokinetic equations in porous media using lattice-Boltzmann simulations. Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, American Physical Society, 2013, 88, pp.013019. ⟨10.1103/PhysRevE.88.013019⟩. ⟨hal-01078978⟩
  • Paola d'Angelo, Andrea Zitolo, Valentina Migliorati, Giovanni Chillemi, Magali Duvail, et al.. Revised ionic radii of lanthanoid(III) ions in aqueous solution.. Inorganic Chemistry, American Chemical Society, 2011, 50, pp.4572. ⟨hal-00616990⟩
  • John Jairo Molina, Magali Duvail, Jean-François Dufrêche, Philippe Guilbaud. Atomistic Description of Binary Lanthanoid Salt Solutions: A Coarse-Graining Approach. Journal of Physical Chemistry B, American Chemical Society, 2011, 115 (15), pp.4329-4340. ⟨10.1021/jp1110168⟩. ⟨hal-02002579⟩
  • Magali Duvail, Fausto Martelli, Pierre Vitorge, Riccardo Spezia. Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water.. Journal of Chemical Physics, American Institute of Physics, 2011, 135, pp.044503. ⟨hal-00616991⟩
  • Magali Duvail, Alexandre Ruas, Laurent Venault, Philippe Moisy, Philippe Guilbaud. Molecular Dynamics Studies of Concentrated Binary Solutions of Lanthanide Salts: Structural and Exchange Dynamics. Inorganic Chemistry, American Chemical Society, 2010, 49 (2), pp.519-530. ⟨10.1021/ic9017085⟩. ⟨cea-00870636⟩
  • Magali Duvail, Pierre Vitorge, Riccardo Spezia. Temperature effects on Lanthanoids(III) hydration structure and dynamics.. Chemical Physics Letters, Elsevier, 2010, 498, pp.90-96. ⟨hal-00535910⟩
  • John Jairo Molina, Magali Duvail, Philippe Guilbaud, Jean-François Dufrêche. Coarse-grained lanthanoid chloride aqueous solutions. Journal of Molecular Liquids, Elsevier, 2010, 153 (2-3), pp.107-111. ⟨10.1016/j.molliq.2010.01.007⟩. ⟨hal-02002610⟩
  • Magali Duvail, Paola d'Angelo, Marie-Pierre Gaigeot, Pierre Vitorge, Riccardo Spezia. What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water.. Radiochimica Acta, R Oldenbourg Verlag GMBH, 2009, 97, pp.339-346. ⟨hal-00403284⟩
  • Riccardo Spezia, Magali Duvail, Paola d'Angelo, Pierre Vitorge. Molecular dynamics to rationalize EXAFS experiments : a dynamical model explaining hydration behaviour across the lanthanoid(III) series.. Journal of Physics: Conference Series, IOP Publishing, 2009, 190, pp.012056. ⟨hal-00431633⟩
  • Magali Duvail, Pierre Vitorge, Riccardo Spezia. Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: a molecular dynamics study of structure and dynamics of the whole series.. Journal of Chemical Physics, American Institute of Physics, 2009, 130, pp.104501. ⟨hal-00366914⟩
  • Magali Duvail, Riccardo Spezia, Pierre Vitorge. A dynamic model to explain hydration behaviour across Lanthanide series.. ChemPhysChem, Wiley-VCH Verlag, 2008, 9, pp.693-696. ⟨hal-00281352⟩
  • Magali Duvail, Riccardo Spezia, Thierry Cartailler, Pierre Vitorge. Temperature dependence of hydrated La3+ properties in liquid water, a molecular dynamics simulations study. Chemical Physics Letters, Elsevier, 2007, 448 (1-3), pp.41-45. ⟨hal-00184474⟩
  • Magali Duvail, Marc Souaille, Riccardo Spezia, Thierry Cartailler, Pierre Vitorge. Pair interaction potentials with explicit polarization for molecular dynamics simulations of La3+ in bulk water.. Journal of Chemical Physics, American Institute of Physics, 2007, 127, pp.034503. ⟨hal-00164597⟩
  • Riccardo Spezia, Magali Duvail, Pierre Vitorge, Thierry Cartailler, Jeanine Tortajada, et al.. A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co2+.. Journal of Physical Chemistry A, American Chemical Society, 2006, 110, pp.13081. ⟨hal-00137636⟩

Conference papers7 documents

  • Magali Duvail, Philippe Guilbaud, Michael Bley, Steven van Damme, Yushu S. Chen, et al.. Phenomena associated to the transfer of rare earths involved in separation chemistry: from the molecular modelling to chemical engineering. International Conference on Science, Technology and Applications of Rare Earths (ICSTAR-2018), Sep 2018, Tirupati, India. ⟨hal-02004068⟩
  • Amaury Coste, Arnaud Poulesquen, Jean-Francois Dufreche, Magali Duvail. Role of alkali cation in early stage of oligomerization in silicate fluids: a molecular dynamics study. Interfaces Against Pollution (IAP 2018), Jun 2018, La Grande Motte, France. ⟨hal-01999458⟩
  • Amaury Coste, Arnaud Poulesquen, Jean-Francois Dufrêche, Magali Duvail. Role of alkali cation in early stage of oligomerization in silicate fluids: a molecular dynamics study.. Interfaces Against Pollution 2018, Jun 2018, La Grande Motte, France. ⟨hal-02276181⟩
  • Magali Duvail, Riccardo Spezia, Pierre Vitorge, Thierry Cartailler. Hydration of La3+ by Molecular Dynamics Simulations using Explicit Polarization. Conference on Computational Physics 2007, Sep 2007, Brussels, Belgium. ⟨hal-00184480⟩
  • Magali Duvail, Marc Souaille, Pierre Vitorge, Thierry Cartailler. Molecular Dynamics study of La(H2O)216[3+]. 6ème journée scientifique de la DEN, Jun 2006, Chatenay-Malabry, France. ⟨hal-00110205⟩
  • Magali Duvail, Marc Souaille, Pierre Vitorge, Thierry Cartailler. Hydration of Ion La3+, a Molecular Dynamics Study. CCP5 Summer School, Jul 2006, Cardiff, United Kingdom. ⟨hal-00110195⟩
  • Magali Duvail, Marc Souaille, Pierre Vitorge, Thierry Cartailler. Hydrolysis of hard cations, a molecular dynamics study. 5ème Journée scientifique de la DEN, Jun 2005, Ecole Polytechnique, Palaiseau, France. ⟨hal-00110206⟩

Poster communications1 document

  • Amaury Coste, Olivier Diat, Arnaud Poulesquen, Jean-François Dufrêche, Magali Duvail. Investigation of the role of alkali cation in early stage of oligomerization in silicate fluids: a molecular dynamics study. 7th EuCheMS Chemistry Congress, Aug 2018, Liverpool, United Kingdom. ⟨hal-02142629⟩

Book sections1 document

  • Magali Duvail, Jean-François Dufrêche, Lise Arleth, Thomas Zemb. Stiff and flexible water-poor microemulsions: disconnected and bicontinuous microstructures, their phase diagrams and scattering properties. Colloid and Interface Chemistry for Nanotechnology, 2013, 9781466569058. ⟨hal-02003980⟩

Theses1 document

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