Publications du LMCT

Dernière parution

« Combined supramolecular and mesoscale modelling of liquid–liquid extraction of rare earth salts »

A. Karmakar, M. Duvail, M. Bley, Th. Zemb, and J.-F. Dufrêche
Colloids and Surfaces A: Physicochemical and Engineering Aspects 555, 713 – 727 (2018)

We develop a minimal model of weak aggregation in water in the case of neutral extractant in a Winsor II regime, i.e. dispersed microemulsions in thermodynamic equilibrium with concentrated brine. All the terms involved in the free energy associated with the transfer of ions from a concentrated aqueous to an organised organic phase have been estimated: supramolecular effects, bulk terms, extractant film bending and electric polarisation terms.

This allows the rationalization of the paradoxical observation of apparent stoichiometry: “constant” associated with the phase transfer that varies with the nature of the solvent and the bending properties of the surfactant. The extractant film is characterized by its spontaneous packing parameter (of the order of 4) and its intrinsic rigidity of the order of 6.25 kJ mol−1 (2.5 kBT). This multi-scale study combining supramolecular chemistry and mesoscale modelling approach allows a large reduction of the number of parallel apparent equilibria currently used for dimensioning extraction devices. Prediction power versusvariations of water activity and temperature is in reasonable agreement with observations made in typical pilot cascades.

 

2018

"Combined supramolecular and mesoscale modelling of liquid–liquid extraction of rare earth salts"
A. Karmakar, M. Duvail, M. Bley, Th. Zemb, J.-F. Dufrêche
Colloid Surf. A 555, 713 – 727 (2018)

"Activity Coefficients of Aqueous Sodium, Calcium, and Europium Nitrate Solutions from Osmotic Equilibrium MD Simulations"
M. Bley, M. Duvail, Ph. Guilbaud, J.-F. Dufrêche
J. Phys. Chem. B 122 (31), 7726 – 7736 (2018)

"Sorption pH dependance of strontium/calcium by sodium nonatitanate"
A. Villard, G. Toquer, B. Siboulet, Ph. Trens, A. Grandjean, J.-F. Dufrêche
Chemosphere 202, 33 – 39 (2018)

"Selective layer-free blood serum ionogram based on ion-specific interactions with a nanotransistor"
R. Sivakumarasamy, R. Hartkamp, B. Siboulet, J.-F. Dufrêche, K. Nishiguchi, A. Fujiwara, N. Clément 
Nature Materials 17, 464 – 470 (2018)

"Molecular simulation of binary phase diagrams from the osmotic equilibrium method: vapour pressure and activity in water–ethanol mixtures"
M. Bley, M. Duvail, Ph. Guilbaud, Ch. Penisson, J. Theisen, J.-Ch. Gabriel and J.-F. Dufrêche
Mol. Phys. 116(15-16), 2009 – 2021(2018)

"Charge Properties of TiO2 Nanotubes in NaNO3 Aqueous Solution"
M. ¦padina, S. Gourdin-Bertin, G. Drazic, A. Selmani, J.-F. Dufrêche and K. Bohinc
ACS Appl. Mater. Interfaces 10(15), 13130 – 13142 (2018)

2017

"Thermodynamic Description of Synergy in Solvent Extraction: II Thermodynamic Balance of Driving Forces Implied in Synergistic Extraction"
J. Rey, M. Bley, J.-F. Dufrêche, S. Gourdin, S. Pellet-Rostaing, T. Zemb and S. Dourdain
Langmuir 33(46), 13168 – 13179 (2017)

"Simulating Osmotic Equilibria: A New Tool to Calculate Activity Coefficients in Concentrated Aqueous Salt Solutions"
M. Bley, M. Duvail, Ph. Guilbaud and J.-F. Dufrêche
J. Phys. Chem. B 121(41), 9647 – 9658 (2017)

"The role of curvature effects in liquid–liquid extraction: assessing organic phase mesoscopic properties from MD simulations"
M. Duvail, S. van Damme, Ph. Guilbaud, Y. S. Chen, Th. Zemb and J.-F. Dufrêche
Soft Matter 13, 5518 – 5526 (2017)

"Ion transport through deformable porous media: derivation of the macroscopic equations using upscaling"
G. Allaire, O. Bernard, J.-F. Dufrêche and A. Mikelic
Comp. Appl. Math. 36, 1431 – 1462 (2017)

"Analysis of the second harmonic generation signal from a liquid/air and liquid/liquid interface"
T. T. Pham, A. Jonchère, J.-F. Dufrêche, P.-F. Brevet and O. Diat
J. Chem. Phys. 146, 144701 (2017)

"Scrutinizing Electro-Osmosis and Surface Conductivity with Molecular Dynamics"
B. Siboulet, S. Hocine, R. Hartkamp and J.-F. Dufrêche
J. Phys. Chem. C 121(12), 6756 – 6769 (2017)

"Stability of reverse micelles in rare-earth separation: a chemical model based on a molecular approach"
Y. S. Chen, M. Duvail, Ph. Guilbaud and J.-F. Dufrêche
Phys. Chem. Chem. Phys. 19, 7094 – 7100 (2017)

"A Combined Spectroscopic/Molecular Dynamic Study for Investigating a Methyl Carboxylated PEI as a Potential Uranium Decorporation Agent"
F. Lahrouch, A.-C. Chamayou, G. Creff, M. Duvail, Ch. Hennig, M. J. Lozano-Rodriguez, Ch. Den Auwer and Ch. Di Giorgio
Inorg. Chem. 56 (3), 1300 – 1308 (2017)

 

2016

"Thermodynamic Description of Synergy in Solvent Extraction: I. Enthalpy of Mixing at the Origin of Synergistic Aggregation"
J. Rey, S. Dourdain, J.-F. Dufrêche, L. Berthon, J. M. Muller, S. Pellet-Rostaing and T. Zemb
Langmuir 32(49), 13095 – 13105 (2016)

"A predictive model of reverse micelles solubilizing water for solvent extraction"
M. Bley, B. Siboulet, A. Karmakar, Th. Zemb and J.-F. Dufrêche
J. Colloid Interface Sci. 479, 106 – 114 (2016)

"Solvent Extraction: Structure of the Liquid-Liquid Interface Containing a Diamide Ligand"
E. Scoppola, E. B. Watkins, R. A. Campbell, O. Konovalov, L. Girard, J.-F. Dufrêche, G. Ferru, G. Fragneto and O. Diat
Angew. Chem. Int. Ed. 55 (32), 9326 – 9330 (2016)

"Modeling and Speciation Study of Uranium(VI) and Technetium(VII) Coextraction with DEHiBA"
P. Moeyaert, Th. Dumas, D. Guillaumont, K. Kvashnina, Ch. Sorel, M. Miguirditchian, Ph. Moisy and J.-F. Dufrêche
Inorg. Chem. 55 (13), 6511 – 6519 (2016)

"Modeling the transport of water and ionic tracers in a micrometric clay sample"
P. Bacle, J.-F. Dufrêche, B. Rotenberg, I. C. Bourg and V. Marry
Appl. Clay Sci. 123, 18 – 28 (2016)

"How Ion Condensation Occurs at a Charged Surface: a Molecular Dynamics Investigation of the Stern Layer for Water-silica Interfaces"
S. Hocine, R. Hartkamp, B. Siboulet, M. Duvail, B. Coasne, P. Turq and J.-F. Dufrêche
J. Phys. Chem. C 120 (2), 963 – 973 (2016)

 

2015

"Density and activity of pertechnetic acid aqueous solutions at T=298.15 K"
P. Moeyaert, L. Abiad, Ch. Sorel, J.-F. Dufrêche, A. Ruas and Ph. Moisy
J. Chem. Thermodyn. 91, 94 – 100 (2015)

"Ion-specific adsorption and electroosmosis in charged amorphous porous silica"
R. Hartkamp, B. Siboulet, J.-F. Dufrêche and B. Coasne
Phys. Chem. Chem. Phys. 17, 24683 – 24695 (2015)

"Thermodynamics of Associated Electrolytes in Water: Molecular Dynamics Simulations of Sulfate Solutions"
M. Duvail, A. Villard, T. N. Nguyen and J.-F. Dufrêche
J. Phys. Chem. B 119, 11184 (2015)

"Density and activity of perrhenic acid aqueous solutions at T = 298.15 K"
P. Moeyaert, L. Abiad, C. Sorel, J.-F. Dufrêche and Ph. Moisy
J. Chem. Thermodynamics 85, 61 (2015)

"Multi-scale modelling of uranyl chloride solutions"
T. N. Nguyen, M. Duvail, A. Villard, J. J. Molina, Ph. Guilbaud and J.-F. Dufrêche
J. Chem. Phys. 142, 024501 (2015)

"Effect of long-range interactions on ion equilibria in liquid-liquid extraction"
J.-F. Dufrêche and T. Zemb
Chem. Phys. Lett. 662, 45 (2015)

"Recycling metals by controlled transfer of ionic species: en route to ienaics"
Th. Zemb, C. Bauer, P. Bauduin, L. Belloni, C. Déjugnat, O. Diat, V. Dubois, J.-F. Dufrêche, S. Dourdain, M. Duvail, C. Larpent, F. Testard and S. Pellet-Rostaing
Colloid Polym. Sci. 293(1), 1 (2015)

"Strontium selectivity in sodium nonatitanate Na4Ti9O20·xH2O"
A. Villard, B. Siboulet, G. Toquer, A. Merceille, A. Grandjean and J.-F. Dufrêche
J. Hazard. Mater. 283, 432 (2015)

 

2014

"Role of non-ideality for the ion transport in porous media: derivation of the macroscopic equations using upscaling"
G. Allaire, R. Brizzi, J.-F. Dufrêche, A. Mikelic and A. Piatnitski
Physica D: Non linear Phenomena 282, 39 (2014)

Liquid-liquid extraction of acids and water by a malonamide: Part II – Anion specific effects in the aggregate-enhanced extraction isotherms.
S. Dourdain, C. Déjugnat, L. Berthon, V. Dubois, S. Pellet-Rostaing, J.-F. Dufrêche and Th. Zemb
Solv. Extr. Ion Exch. 32, 620 (2014)

"Pierre Turq, an inspirational scientist in charge and at interfaces"
B. Ancian, O. Bernard, J. Chevalet, V. Dahirel, D. Devilliers, E. Dubois, J.-F. Dufrêche, S. Durand-Vidal, H. Groult, M. Jardat, F. Lantelme, N. Malikova, V. Marry, G. Mériguet, R. Perzynski, A.-L. Rollet, B. Rotenberg, M. Salanne and C. Simon
Mol. Phys. 112, 1213 (2014)

"Modelling of mutual diffusion for associated electrolytes solution: ZnSO4 and MgSO4 aqueous solutions"
J.-F. Dufrêche, M. Duvail, B. Siboulet, M. Jardat and O. Bernard
Mol. Phys. 112 1405 – 1417 (2014)

"Influence of the volume fraction on the electrokinetic properties of maghemite nanoparticles in suspension"
I. T. Lucas, S. Durand-Vidal, O. Bernard, V. Dahirel, E. Dubois, J.-F. Dufrêche, S. Gourdin-Bertin, M. Jardat, G. Meriguet and G. Roger
Mol. Phys. 112, 1463 (2014)

"Predicting for thermodynamic instabilities in water/oil/surfactant microemulsions: a mesoscopic modelling approach"
M. Duvail, L. Arleth, Th. Zemb and J.-F. Dufrêche
J. Chem. Phys. 140(16) 164711 (2014)

"Reverse aggregate nucleation induced by acids in liquid–liquid extraction processes"
C. Déjugnat, S. Dourdain, V. Dubois, L. Berthon, S. Pellet-Rostaing, J.-F. Dufrêche and Th. Zemb
Phys. Chem. Chem. Phys. 16, 7339 (2014)

 

2013

"Water self-diffusion at the surface of silica glasses: effect of hydrophilic to hydrophobic transition"
B. Siboulet, J. J. Molina, B. Coasne, P. Turq and J.-F. Dufrêche
Mol. Phys. 111(22-23), 3410 – 3417 (2013)

"Surfactant transfer across a water/oil interface: A diffusion/kinetics model for the interfacial tension evolution"
P.-M. Gassin, R. Champory, G. Martin-Gassin, J.-F. Dufrêche and O. Diat
Colloids and Surfaces A: Physicochemical and Engineering Aspects 436(5), 1103 – 1110 (2013)

"Recycling of Uranyl from Contaminated Water"
K. Bohinc, J. Rescic, J.-F. Dufrêche and L. Lue
J. Phys. Chem. B 117, 10846 – 10851 (2013)

"Extractant Molecules as Hosts in Surfactant Monolayers or Bilayers" (book chapter 4)
O. Diat, P. Bauduin, Th. Zemb, J.-F. Dufrêche and D. Meyer
Liposomes, Lipid Bilayers and Model Membranes: From Basic Research to Application (G. Pabst, J. Katsaras, N. Kucerka and M.-P. Nieh Eds) CRC Press (To be published March 7, 2014)

"Water Electrolysis and Energy Harvesting with Zero-Dimensional Ion-Sensitive Field-Effect Transistors"
N. Clément, K. Nishiguchi, J.-F. Dufrêche, D. Guerin, A. Fujiwara and D. Vuillaume
Nano Lett. 13(8), 3903 – 3908 (2013)

"Numerical homogenization of electrokinetic equations in porous media using Lattice-Boltzmann simulations"
A. Obliger, M. Duvail, M. Jardat, D. Coelho, S. Békri and B. Rotenberg
Phys. Rev. E 88(1), 013019-11 (2013)

"Stiff and flexible water-poor microemulsions: disconnected and bicontinuous microstructures, their phase diagrams and scattering properties"
M. Duvail, J.-F. Dufrêche, L. Arleth and Th. Zemb
Colloid and Interface Chemistry for NanotechnologyProgress in Colloid and Interface Science Series, CRC Press, pp. 503 – 528 (Published July, 23rd 2013)

"Accounting for adsorption and desorption in lattice Boltzmann simulations"
M. Levesque, M. Duvail, I. Pagonabarraga, D. Frenkel and B. Rotenberg
Phys. Rev. E 88(1), 013308-6 (2013)

"Ion transport in porous media: derivation of the macroscopic equations using upscaling and properties of the effective coefficients"
G. Allaire, R. Brizzi, J.-F. Dufrêche, A. Mikelic and A. Piatnitski
Computat. Geosci. 17(3), 479 – 495 (2013)

"Mesoscopic modelling of frustration in microemulsions"
M. Duvail, J.-F. Dufrêche, L. Arleth and Th. Zemb
Phys. Chem. Chem. Phys. 15, 7133 – 7141 (2013)

"Traitement du combustible nucléaire usé et déchets"
Ch. Simon, J.-F. Dufrêche and Ch. Poinssot
L'énergie à découvert, CNRS Eds. (Published March, 21st 2013)

"Luminescence of Trivalent Lanthanide Ions Excited by Single-Bubble and Multibubble Cavitations"
R. Pflieger, J. Schneider, B. Siboulet, H. Möhwald and S. I. Nikitenko
J. Phys. Chem. B 117 (10), 2979 – 2984 (2013)

"Reverse aggregates as adaptative self-assembled systems for selective liquid-liquid cation extraction"
Th. Zemb, M. Duvail and J.-F. Dufrêche
Isr. J. Chem., Special Issue: "Constitutional Dynamic Systems – M. Barboiu, J.-M. Lehn" 53 (1 – 2), 108 – 112 (2013)

"Asymptotic analysis of the Poisson–Boltzmann equation describing electrokinetics in porous media"
G. Allaire, J.-F. Dufrêche, A. Mikelic and A. Piatnitski
Nonlinearity 26 (3), 881 – 910 (2013)

"The Origin of Isotope Effects in Sonoluminescence Spectra of Heavy and Light Water"
A. A. Ndiaye, R. Pflieger, B. Siboulet and S. I. Nikitenko
Angew. Chem. Int. Ed. 52 (9), 2478 – 2481 (2013)

"How do anions affect self-assembly and solubility of cetylpyridinium surfactants in water"
W. Müller, C. Déjugnat, Th. Zemb, J.-F. Dufrêche and O. Diat
J. Phys. Chem. B 117 (5), 1345 – 1356 (2013)

2012

"Liquid/liquid metal extraction: Phase diagram topology resulting from molecular interactions between extractant, ion, oil and water"
C. Bauer, P. Bauduin, J.-F. Dufrêche, Th. Zemb and O. Diat
Eur. Phys. J. Special Topics 213 (1), 225 – 241 (2012)

"Synergism by Coassembly at the Origin of Ion Selectivity in Liquid–Liquid Extraction"
S. Dourdain, I. Hofmeister, O. Pecheur, J-F. Dufrêche, R. Turgis, A. Leydier, J. Jestin, F. Testard, S. Pellet-Rostaing and Th. Zemb
Langmuir 28(31), 11319 – 11328 (2012)

"Kinetics of Triton-X100 Transfer Across the Water/Dodecane Interface: Analysis of the Interfacial Tension Variation"
P.-M. Gassin, G. Martin-Gassin, D. Meyer, J.-F. Dufrêche and O. Diat
J. Phys. Chem. C 116 (24), 13152 – 13160 (2012)

"Nonequilibrium Vibrational Excitation of OH Radicals Generated During Multibubble Cavitation in Water"
A. A. Ndiaye, R. Pflieger, B. Siboulet, J. J. Molina, J.-F. Dufrêche and S. I. Nikitenko
J. Phys. Chem. A 116 (20), 4860 – 4867 (2012)

"A transferable ab initio based force field for aqueous ions"
S. Tazi, J. J. Molina, B. Rotenberg, P. Turq, R. Vuilleumier and M. Salanne
J. Chem. Phys. 136 (11), 114507 – 12 (2012)

 

2011

"Primitive models of ions in solution from molecular descriptions: A perturbation approach"
J. J. Molina, J.-F. Dufrêche, M. Salanne, O. Bernard and P. Turq
J. Chem. Phys. 135, 234509 – 20 (2011)

"Multi-scale modelling of ions in solution: from atomistic descriptions to chemical engineering"
J. J. Molina
Ph.D. thesis, University Pierre et Marie Curie, September 2011

"Hydrophobic Transition in Porous Amorphous Silica"
B. Siboulet, B. Coasne, J.-F. Dufrêche and P. Turq
J. Phys. Chem. B 115(24), 7881 – 7886 (2011)

"Atomistic Description of Binary Lanthanoid Salt Solutions: A Coarse-Graining Approach"
J. J. Molina, M. Duvail, J.-F. Dufrêche and Ph. Guilbaud
J. Phys. Chem. B 115(15), 4329 – 4340 (2011)

"Stability and Instability of the Isoelectronic UO22+ and PaO2+ Actinyl Oxo-Cations in Aqueous Solution from Density Functional Theory Based Molecular Dynamics"
R. Spezia, B. Siboulet, S. Abadie, R. Vuilleumier and P. Vitorge
J. Phys. Chem. B 115(13), 3560 – 3570 (2011)

"Ion-specific weak adsorption of salts and water/octanol transfer free energy of a model amphiphilic hexapeptide"
C. Dejugnat, J.-F. Dufrêche and Th. Zemb
Phys. Chem. Chem. Phys. 13(15), 6883 – 6893 (2011)

"Ions in solutions: Determining their polarizabilities from first-principles"
J. J. Molina, S. Lectez, S. Tazi, M. Salanne, J.-F. Dufrêche, J. Roques, E. Simoni, P. A. Madden and P. Turq
J. Chem. Phys. 134(1), 014511 – 6 (2011)

"A silicon nanowire ion-sensitive field-effect transistor with elementary charge sensitivity"
N. Clément, K. Nishiguchi, J.-F. Dufrêche, D. Guerin, A. Fujiwara and D. Vuillaume
Appl. Phys. Lett. 98, 014104 – 3 (2011)

 

2009 – 2010

2010

"Coarse-grained lanthanoid chloride aqueous solutions"
J. J. Molina, M. Duvail, Ph. Guilbaud and J.-F. Dufrêche
J. Mol Liq. 153(2-3), 107 – 111 (2010)

"Bridging molecular and continuous descriptions: the case of dynamics in clays"
J.-F. Dufrêche, B. Rotenberg, V. Marry and P. Turq
An. Acad. Bras. Ciênc. 82(1), 61 – 68 (2010)
Conference Information: IUTAM Symposium on Swelling and Shrinking of Porous Materials, Aug 06-10, 2007 Natl Lab Sci Comp, Petropolis, BRAZIL

 

2009

"Models of electrolyte solutions from molecular descriptions : The example of NaCl solutions"
J. J. Molina, J.-F. Dufrèche, M. Salanne, O. Bernard, M. Jardat and P. Turq
Phys. Rev. E 80(6), 065103 – 4 (2009)