Accéder directement au contenu

Magali Duvail

35
Documents
Identifiants chercheurs

Présentation

Publications

jean-francois-dufreche

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
Image document

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⟩
Article dans une revue hal-03325902v1

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⟩
Article dans une revue hal-03436543v1

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⟩
Article dans une revue hal-03653959v1

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⟩
Article dans une revue hal-03325952v1
Image document

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⟩
Article dans une revue 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⟩
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

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⟩
Article dans une revue hal-02171608v1

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⟩
Article dans une revue hal-01998379v1
Image document

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

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

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

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

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⟩
Article dans une revue hal-02000098v1

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⟩
Article dans une revue hal-01187792v1

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⟩
Article dans une revue hal-02000133v1

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

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⟩
Article dans une revue 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⟩
Article dans une revue hal-01472416v1

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⟩
Article dans une revue 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⟩
Article dans une revue hal-02000312v1

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

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
Image document

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

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
Communication dans un congrès 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
Communication dans un congrès hal-02004068v1

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
Communication dans un congrès cea-02338617v1

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
Communication dans un congrès hal-02276181v1

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
Image document

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
Communication dans un congrès cea-02491621v1