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24

Magali DUVAIL


Jean-François Dufrêche   

Journal articles18 documents

  • Marin Vatin, Magali Duvail, Philippe Guilbaud, Jean-François Dufrêche. Liquid/liquid interface in periodic boundary condition. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23 (2), pp.1178-1187. ⟨10.1039/d0cp04629a⟩. ⟨hal-03120483⟩
  • Amaury Coste, Arnaud Poulesquen, Olivier Diat, Jean-François 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • Sarah Hocine, Remco Hartkamp, Bertrand Siboulet, Magali Duvail, Benoit 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⟩
  • 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, 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⟩
  • Jean-François Dufrêche, Duvail M., Bertrand Siboulet, 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, 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩

Conference papers3 documents

  • Amaury Coste, Arnaud Poulesquen, Jean-François Dufrêche, 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⟩
  • Magali Duvail, Philippe Guilbaud, M. Bley, S. van Damme, Y.-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-François 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⟩

Poster communications2 documents

  • 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⟩
  • M. Bley, Magali Duvail, Philippe Guilbaud, Jean-François Dufrêche. Simulating osmotic equilibria A new tool to calculate activity coefficients in solution. Les 17èmes Journées Scientifiques de Marcoule, Jun 2017, Bagnols Sur Ceze, France. CEA Marcoule, 2017. ⟨hal-02417800⟩

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⟩