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Magali Duvail

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Publications

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, inPress, ⟨10.1021/acs.jctc.3c01162⟩
Journal articles hal-04417824v1

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, In press, ⟨10.1021/acs.jpcb.3c02524⟩
Journal articles hal-04154470v1
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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⟩
Journal articles hal-03790213v1

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⟩
Journal articles hal-03325952v1

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⟩
Journal articles hal-03653482v1
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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⟩
Journal articles hal-03325902v1

Why Local and Non-local Terms are Essential for Second Harmonic Generation Simulation?

Y. Foucaud , Jean-François Dufrêche , Bertrand Siboulet , Magali Duvail , Alban Jonchere
Physical Chemistry Chemical Physics, 2022, 24, pp.12961-12973. ⟨10.1039/D1CP05437F⟩
Journal articles hal-03653959v1

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⟩
Journal articles hal-03436543v1

Using Microemulsions: Formulation Based on Knowledge of Their Mesostructure

Michael Gradzielski , Magali Duvail , Paula Malo de Molina , Miriam Simon , Yeshayahu Talmon
Chemical Reviews, 2021, 121 (10), pp.5671-5740. ⟨10.1021/acs.chemrev.0c00812⟩
Journal articles 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⟩
Journal articles hal-03201940v1
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Deciphering Second Harmonic Generation Signals

Y. Foucaud , Bertrand Siboulet , Magali Duvail , Alban Jonchere , Olivier Diat
Chemical Science, 2021, 12 (45), pp.15134-15142. ⟨10.1039/D1SC03960A⟩
Journal articles 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⟩
Journal articles hal-03120483v1

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⟩
Journal articles hal-02109047v1

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⟩
Journal articles hal-02171608v1
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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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles hal-01998392v1

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⟩
Journal articles hal-01998379v1

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 Hennig
Inorganic Chemistry, 2017, 56 (3), pp.1300-1308. ⟨10.1021/acs.inorgchem.6b02408⟩
Journal articles hal-02000048v1

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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles hal-01999620v1

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 Coasne
Journal of Physical Chemistry C, 2016, 120 (2), pp.963-973. ⟨10.1021/acs.jpcc.5b08836⟩
Journal articles hal-02000098v1

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⟩
Journal articles 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⟩
Journal articles hal-02000133v1

Recycling metals by controlled transfer of ionic species between complex fluids: en route to “ienaics”

Thomas Zemb , Caroline Bauer , Pierre Bauduin , Luc Belloni , Christophe Dejugnat
Colloid and Polymer Science, 2015, 293 (1), pp.1-22. ⟨10.1007/s00396-014-3447-x⟩
Journal articles hal-01187792v1

Predicting for thermodynamic instabilities in water/oil/surfactant microemulsions: A mesoscopic modelling approach

Magali Duvail , Lise Arleth , Thomas Zemb , Jean-François Dufrêche
Journal of Chemical Physics, 2014, 140 (16), pp.164711. ⟨10.1063/1.4873357⟩
Journal articles hal-02001423v1

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⟩
Journal articles hal-01472416v1
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Numerical homogenization of electrokinetic equations in porous media using lattice-Boltzmann simulations

Amaël Obliger , Magali Duvail , Marie Jardat , Daniel Coelho , Samir Bekri
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2013, 88, pp.013019. ⟨10.1103/PhysRevE.88.013019⟩
Journal articles hal-01078978v1
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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, 2013, 88, pp.013308. ⟨10.1103/PhysRevE.88.013308⟩
Journal articles hal-01078977v1

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⟩
Journal articles hal-02001920v1

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⟩
Journal articles hal-02000312v1

Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water

Magali Duvail , Fausto Martelli , Pierre Vitorge , Riccardo Spezia
Journal of Chemical Physics, 2011, 135, pp.044503. ⟨10.1063/1.3613699⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles cea-03326157v1

Revised ionic radii of lanthanoid(III) ions in aqueous solution

Paola d'Angelo , Andrea Zitolo , Valentina Migliorati , Giovanni Chillemi , Magali Duvail
Inorganic Chemistry, 2011, 50 (10), pp.4572-4579. ⟨10.1021/ic200260r⟩
Journal articles hal-00616990v1

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⟩
Journal articles 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⟩
Journal articles hal-00535910v1
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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⟩
Journal articles cea-00870636v1

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⟩
Journal articles 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⟩
Journal articles hal-00403284v1

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
Journal of Chemical Physics, 2009, 130 (10), pp.104501. ⟨10.1063/1.3081143⟩
Journal articles hal-00366914v1

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⟩
Journal articles hal-00281352v1

Temperature dependence of hydrated La3+ 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⟩
Journal articles hal-00184474v1

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
Journal of Chemical Physics, 2007, 127, pp.034503
Journal articles hal-00164597v1

A coupled Car-Parrinello molecular dynamics and EXAFS data analysis investigation of aqueous Co2+

Riccardo Spezia , Magali Duvail , Pierre Vitorge , Thierry Cartailler , Jeanine Tortajada
Journal of Physical Chemistry A, 2006, 110 (48), pp.13081-13088. ⟨10.1021/jp064688z⟩
Journal articles hal-00137636v1

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
Conference papers hal-02276181v1

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 (IAP 2018), Jun 2018, La Grande Motte, France
Conference papers hal-01999458v1

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
Conference papers hal-02004068v1
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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
Conference papers cea-02338585v1

Thermodynamic approach of uranium(VI) extraction by N,N-(2-ethylhexyl)isobutyramide

M. Coquil , Nathalie Boubals , M. Duvail , Jean-François Dufrêche , Mc. Charbonnel
Summer School CCP5, Jul 2018, Lancaster, United Kingdom
Conference papers cea-02338617v1

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
Conference papers hal-02441923v1
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Specificity of ionic adsorption in silicas studied with molecular dynamics and potential of mean force

S. Hocine , Bertrand Siboulet , M. Duvail , Benoit Coasne , P. Turq
LowPerm 2015 - Low permeability media and nanoporous materials from characterisation to modelling, Jun 2015, Rueil Malmaison, France
Conference papers cea-02491621v1

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
Conference papers 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
Conference papers 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
Conference papers 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
Conference papers hal-00110206v1
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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
Habilitation à diriger des recherches tel-03326911v1