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Magali Duvail

19
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Publications

philippe-guilbaud

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
Journal of Chemical Theory and Computation, 2024, 20 (3), pp.1282-1292. ⟨10.1021/acs.jctc.3c01162⟩
Article dans une revue hal-04417824v1

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

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

UO$_2$$^{2+}$ 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
Physical Chemistry Chemical Physics, 2019, 21 (15), pp.7894-7906. ⟨10.1039/C8CP07230B⟩
Article dans une revue hal-02109047v1
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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
Chemical Communications, 2019, 55, pp.7583-7586. ⟨10.1039/c9cc02651g⟩
Article dans une revue hal-02161600v1
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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
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

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

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
Soft Matter, 2017, 13 (33), pp.5518-5526. ⟨10.1039/C7SM00733G⟩
Article dans une revue hal-02000001v1

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

Multi-scale modelling of uranyl chloride solutions

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

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

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
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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-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 hal-02002610v1
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Activity Coefficients from Vapor-Liquid Interfaces: A Molecular Dynamics Approach for Separation Chemistry

M. Bley , M. 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. Chen
International Conference on Science, Technology and Applications of Rare Earths (ICSTAR-2018), Sep 2018, Tirupati, India
Communication dans un congrès hal-02004068v1

Study of aggregation phenomena in the organic phase for separation chemistry

M. Bley , M. 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
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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-02417800v1