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17

Magali DUVAIL


Philippe Guilbaud   

Journal articles14 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⟩
  • Marin Vatin, Magali Duvail, Philippe Guilbaud, Jean-François Dufrêche. Thermodynamics of malonamide aggregation deduced from molecular dynamics simulations. Journal of Physical Chemistry B, American Chemical Society, 2021, 125 (13), pp.3409-3418. ⟨10.1021/acs.jpcb.0c10865⟩. ⟨hal-03201940⟩
  • Magali Duvail, Thomas Dumas, Amaury Paquet, Amaury Coste, Laurence Berthon, et al.. UO$_2$$^{2+}$ 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, 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⟩
  • 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⟩
  • 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⟩
  • 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, Philippe Guilbaud. Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculations. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13 (13), pp.5840-5847. ⟨10.1039/c0cp02535f⟩. ⟨cea-03326157⟩
  • 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, 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⟩
  • 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 papers2 documents

  • 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⟩
  • M. Bley, M. Duvail, P. Guilbaud, Jean-François Dufrêche. Study of aggregation phenomena in the organic phase for separation chemistry. 16emes Journees Scientifiques de Marcoule (JSM - 2016), Jun 2016, Bagnols-Sur-Ceze, France. ⟨hal-02441923⟩

Poster communications1 document

  • 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⟩