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Liste de publications

par Mathieu Salanne - 26 janvier 2012

  • Preprint

Chasing Aqueous Biphasic Systems from Simple Salts by Exploring the LiTFSI/LiCl/H2O phase diagram

Nicolas Dubouis, Chanbum Park, Mickael Deschamps, Soufiane Abdelghani-Idrissi, Matej Kanduc, Annie Colin, Mathieu Salanne, Joachim Dzubiella, Alexis Grimaud & Benjamin Rotenberg

ChemRxiv, 7480130 (2018)

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

Kyle Reeves, Damien Dambournet, Christel Laberty-Robert, Rodolphe Vuilleumier & Mathieu Salanne

ChemRxiv, 7076816 (2018)

  • 2019

Structural, Dynamic, and Thermodynamic Study of KF–AlF3 Melts by Combining High-Temperature NMR and Molecular Dynamics Simulations

Kelly Machado, Didier Zanghi, Mathieu Salanne & Catherine Bessada

J. Phys. Chem. C, in press (2019)

Impact of Anion Vacancies on the Local and Electronic Structures of Iron-Based Oxyfluoride Electrodes

Mario Burbano, Mathieu Duttine, Benjamin J. Morgan, Olaf J. Borkiewicz, Karena W Chapman, Alain Wattiaux, Alain Demourgues, Henri Groult, Mathieu Salanne, & Damien Dambournet

J. Phys. Chem. Lett., in press (2019)

A Molecular Density Functional Theory Approach to Electron Transfer Reaction

Guillaume Jeanmairet, Benjamin Rotenberg, Maximilien Levesque, Daniel Borgis & Mathieu Salanne

Chem. Sci., in press (2019)

Performance of Microporous Carbon Electrodes for Supercapacitors : Comparing Graphene with Disordered Materials

Trinidad Méndez-Morales, Nidhal Ganfoud, Zhujie Li, Matthieu Haefele, Benjamin Rotenberg & Mathieu Salanne

Energy Storage Mater., in press (2019)

  • 2018

The Fate of Water at the Electrochemical Interfaces : Electrochemical Behavior of Free Water vs. Coordinating Water

Nicolas Dubouis, Alessandra Serva, Elodie Salager, Michael Deschamps, Mathieu Salanne & Alexis Grimaud

J. Phys. Chem. Lett., 9, 6683-6688 (2018)

Capacitive Performance of Water-in-Salt Electrolyte in Supercapacitors : a Simulation Study

Zhujie Li, Guillaume, Jeanmairet, Trinidad Mendez-Morales, Benjamin Rotenberg & Mathieu Salanne

J. Phys. Chem. C, 122, 24690-24704 (2018)

Classical Polarizable Force Field to Study Hydrated Charged Clays and Zeolites

Stephane Tesson, Wilfried Louisfrema, Mathieu Salanne, Anne Boutin, Eric Ferrage, Benjamin Rotenberg & Virginie Marry

J. Phys. Chem. C, 122, 23917-23924 (2018)

Anionic Structure in Molten Cryolite–Alumina Systems

Kelly Machado, Didier Zanghi, Mathieu Salanne, Vincent Stabrowski & Catherine Bessada

J. Phys. Chem. C, 122, 21807-21816 (2018)

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Blue Energy and Desalination with Nanoporous Carbon Electrodes : Capacitance from Molecular Simulations to Continuous Models

Michele Simoncelli, Nidhal Ganfoud, Assane Sene, Matthieu Haefele, Barbara Daffos, Pierre-Louis Taberna, Mathieu Salanne, Patrice Simon & Benjamin Rotenberg

Phys. Rev. X, 8, 021024 (2018)

Materials for supercapacitors : When Li-ion battery power is not enough

Zifeng Lin, Eider Goikolea, Andrea Balducci, Katsuhiko Naoi, Pierre-Louis Taberna, Mathieu Salanne, Gleb Yushin & Patrice Simon

Materials Today, 21, 419-436 (2018)

Computer simulation studies of nanoporous carbon-based electrochemical capacitors

Zhujie Li, Trinidad Mendez-Morales & Mathieu Salanne

Curr. Opin. Electrochem., 9, 81 (2018)

Insights into Li+, Na+ and K+ Intercalation in Lepidocrocite-type Layered TiO2 Structures

Kyle G. Reeves, Jiwei Ma, Mika Fukunishi, Mathieu Salanne, Shinichi Komaba & Damien Dambournet

ACS Appl. Energy Mater., 1, 2078

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Ion-ion correlations across and between electrified graphene layers

Trinidad Mendez-Morales, Mario Burbano, Matthieu Haefele, Benjamin Rotenberg & Mathieu Salanne

J. Chem. Phys., 148, 193812 (2018), Copyright 2018 American Institute of Physics [1]

On the determination of ion transport numbers in molten salts using molecular dynamics

Aimen Gheribi, Kelly Machado, Didier Zanghi, Catherine Bessada, Mathieu Salanne & Patrice Chartrand

Electrochim. Acta, 274, 266 (2018)

Structural study of Na2O-B2O3-SiO2-La2O3 glasses from molecular simulations using a polarizable force field

Fabien Pacaud, Mathieu Salanne, Thibault Charpentier, Laurent Cormier & Jean-Marc Delaye

J. Non-Cryst. Solids, 499, 371 (2018)

Classical Polarizable Force Field to Study Hydrated Hectorite : Optimization on DFT Calculations and Validation against XRD Data

Ragnhild Hande, Vivien Ramothe, Stéphane Tesson, Baptiste Dazas, Eric Ferrage, Bruno Lanson, Mathieu Salanne, Benjamin Rotenberg & Virginie Marry

Minerals, 8, 205 (2018)

  • 2017
PDF - 1.8 Mo

Navigating at will on the water phase diagram

Silvio Pipolo, Mathieu Salanne, Guillaume Ferlat, Stefan Klotz, A. Marco Saitta & Fabio Pietrucci

Phys. Rev. Lett., 119, 245701, 2017, Copyright 2017 by the American Physical Society

Reversible magnesium and aluminium ions insertion in cation-deficient anatase TiO2

Toshinari Koketsu, Jiwei Ma, Benjamin Morgan, Monique Body, Christophe Legein, Walid Dachraoui, Mattia Giannini, Arnaud Demortière, Mathieu Salanne, François Dardoize, Henri Groult, Olaf Borkiewicz, Karena Chapman, Peter Strasser & Damien Dambournet

Nature Materials, 16, 1142, 2017

Partial breaking of the Coulombic ordering of ionic liquids confined in carbon nanopores

Ryusuke Futamura, Taku Iiyama, Yuma Takasaki, Yury Gogotsi, Mark Biggs, Mathieu Salanne, Julie Ségalini, Patrice Simon & Katsumi Kaneko

Nature Materials, 16, 1225, 2017

Layered Lepidocrocite Type Structure Isolated by Revisiting the Sol− Gel Chemistry of Anatase TiO2 : A New Anode Material for Batteries

Jiwei Ma, Kyle Reeves, Ana-Gabriela Porras Gutierrez, Monique Body, Christophe Legein, Katsuyoshi Kakinuma, Olaf Borkiewicz, Karena Chapman, Henri Groult, Mathieu Salanne & Damien Dambournet

Chem. Mater., 29, 8313, 2017

Ionic liquids for supercapacitor applications

Mathieu Salanne

Top. Curr. Chem., 375, 63, 2017

Confinement effects on an electron transfer reaction in nanoporous carbon electrodes

Zhujie Li, Guillaume Jeanmairet, Trinidad Méndez-Morales, Mario Burbano, Matthieu Haefele & Mathieu Salanne

J. Phys. Chem. Lett., 8, 1925-1931, 2017

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Structural study of Na2O-B2O3-SiO2 glasses from molecular simulations using a polarizable force field

Fabien Pacaud, Jean-Marc Delaye, Thibault Charpentier, Laurent Cormier & Mathieu Salanne

J. Chem. Phys., 147, 161711, 2017, Copyright 2017 American Institute of Physics [1]

Ca2+-Cl- Association in Water Revisited : the Role of Cation Hydration

Mathieu Salanne, Sami Tazi, Rodolphe Vuilleumier & Benjamin Rotenberg

ChemPhysChem, 18, 2807, 2017

Study of NaF−AlF3 melts by coupling molecular dynamics, density functional theory and NMR measurements

Kelly Machado, Didier Zanghi, Vincent Sarou-Kanian, Sylvian Cadars, Mario Burbano, Mathieu Salanne & Catherine Bessada

J. Phys. Chem. C, 121, 10289-10297, 2017

Classical polarizable force field to study dry charged clays and zeolites

Stephane Tesson, Wilfried Louisfrema, Mathieu Salanne, Anne Boutin, Benjamin Rotenberg & Virginie Marry

J. Phys. Chem. C, 121, 9833-9846, 2017

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Probing ice VII crystallization from amorphous NaCl–D2O solutions at gigapascal pressures

A.-A. Ludl, L.E. Bove, D. Corradini, A.M. Saitta, M. Salanne, C.L. Bull & S. Klotz,

Phys. Chem. Chem. Phys., 19, 1875-1883, 2017

  • 2016

Capacitance of nanoporous carbon-based supercapacitors is a trade-off between the concentration and the separability of the ions

Ryan Burt, Konrad Breitsprecher, Barbara Daffos, Pierre-Louis Taberna, Patrice Simon, Greg Birkett, X.S. Zhao, Christian Holm & Mathieu Salanne

J. Phys. Chem. Lett., 7, 4015–4021, 2016

DFT-based aspherical ion model for sodium aluminosilicate glasses and melts

Yoshiki Ishii, Mathieu Salanne, Thibault Charpentier, Koichi Shiraki, Kohei Kasahara & Norikazu Ohtori

J. Phys. Chem. C, 120, 24370–24381, 2016

Formulation of temperature dependent thermal conductivity of NaF, beta-Na3AlF6, Na5Al3F14 and molten Na3AlF6 supported by equilibrium molecular dynamics and density functional theory

Aimen Gheribi, Mathieu Salanne & Patrice Chartrand

J. Phys. Chem. C, 120, 22873–22886, 2016

PDF - 634.2 ko

Collective water dynamics in the first solvation shell drive the NMR relaxation of aqueous quadrupolar cations

Antoine Carof, Mathieu Salanne, Thibault Charpentier & Benjamin Rotenberg

J. Chem. Phys., 145, 124508, 2016, Copyright 2016 American Institute of Physics [1]

Dynamic response in nanoelectrowetting on a dielectric

Jyoti Roy Choudhuri, Davide Vanzo, Paul Anthony Madden, Mathieu Salanne, Dusan Bratko & Alenka Luzar

ACS Nano, 10, 8536–8544, 2016

Molecular Dynamics Simulations of the Influence of Drop Size and Surface Potential on the Contact Angle of Ionic-Liquid Droplets

Ryan Burt, Greg Birkett, Mathieu Salanne & X.S. Zhao

J. Phys. Chem. C, 120, 15244–15250, 2016

Efficient storage mechanisms for building better supercapacitors

Mathieu Salanne, Benjamin Rotenberg, Katsuhiko Naoi, Katsumi Kaneko, Pierre-Louis Taberna, Clare Grey, Bruce Dunn & Patrice Simon

Nature Energy, 1, 16070, 2016

PDF - 388.8 ko

Sparse cyclic excitations explain the low ionic conductivity of stoichiometric Li7La3Zr2O12

Mario Burbano, Dany Carlier, Florent Boucher, Benjamin Morgan & Mathieu Salanne

Phys. Rev. Lett., 116, 135901, 2016, Copyright 2016 by the American Physical Society

Multi-scale modelling of supercapacitors : From molecular simulations to a transmission line model

Clarisse Pean, Benjamin Rotenberg, Patrice Simon & Mathieu Salanne

J. Pow. Sources, 326, 680-685, 2016

Understanding the different (dis)charging steps of supercapacitors : influence of potential and solvation

Clarisse Péan, Benjamin Rotenberg, Patrice Simon & Mathieu Salanne

Electrochim. Acta, 206, 504-512, 2016

Coordination numbers and physical properties in molten salts and their mixtures

Dario Corradini, Paul Madden & Mathieu Salanne

Faraday Discuss., 190, 471-486, 2016

A Classical Polarizable Force Field for Clays : Pyrophyllite and Talc

Stéphane Tesson, Mathieu Salanne, Benjamin Rotenberg, Sami Tazi & Virginie Marry

J. Phys. Chem. C, 120, 3749–3758, 2016

  • 2015
PDF - 2.3 Mo

Structural Transitions at Ionic Liquid Interfaces

Benjamin Rotenberg & Mathieu Salanne

J. Phys. Chem. Lett., 6, 4978–4985, 2015

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On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water

Antoine Carof, Mathieu Salanne, Thibault Charpentier & Benjamin Rotenberg

J. Chem. Phys., 143, 194504, 2015, Copyright 2015 American Institute of Physics [1]

Liquid B2O3 up to 1700 K : x-ray diffraction and boroxol ring dissolution

O. Alderman, G. Ferlat, A. Baroni, M. Salanne, M. Micoulaut, C. Benmore, A. Lin, A. Tamalonis & J. Weber

J. Phys. : Condens. Matter, 27, 455104, 2015

Towards an Accurate Modeling of Ionic Liquid–TiO2 Interfaces

Henry Weber, Mathieu Salanne & Barbara Kirchner

J. Phys. Chem. C, 119, 25260–25267, 2015

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Confinement, desolvation and electrosorption effects on the diffusion of ions in nanoporous carbon electrodes

Clarisse Péan, Barbara Daffos, Benjamin Rotenberg, Pierre Levitz, Matthieu Haefele, Pierre-Louis Taberna, Patrice Simon & Mathieu Salanne

J. Am. Chem. Soc., 137, 12627–12632, 2015

Anionic Ordering and Thermal Properties of FeF3·3H2O

Mario Burbano, Mathieu Duttine, Olaf Borkiewicz, Alain Wattiaux, Alain Demourgues, Mathieu Salanne, Henri Groult & Damien Dambournet

Inorg. Chem., 54, 9619–9625, 2015

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Tuning the Electronic Structure of Anatase Through Fluorination

Dario Corradini, Damien Dambournet & Mathieu Salanne

Sci. Rep., 5, 11553, 2015

High Substitution Rate in TiO2 Anatase Nanoparticles with Cationic Vacancies for Fast Lithium Storage

Wei Li, Dario Corradini, Monique Body, Christophe Legein, Mathieu Salanne, Jiwei Ma, Karena W. Chapman, Peter J. Chupas, Anne-Laure Rollet, Christian Julien, Karim Zaghib, Mathieu Duttine, Alain Demourgues, Henri Groult & Damien Dambournet

Chem. Mater., 27, 5014–5019, 2015 + cover

PDF - 2.4 Mo

Simulations of room temperature ionic liquids : from polarizable to coarse-grained force fields

Mathieu Salanne

Phys. Chem. Chem. Phys., 17, 14270-14279, 2015

Molecular aspects of the Eu3+/Eu2+ redox reaction at the interface between a molten salt and a metallic electrode

Michael Pounds, Mathieu Salanne & Paul Madden

Mol. Phys., 113, 2451-2462, 2015

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Structural characterization of eutectic aqueous NaCl solutions under variable temperature and pressure conditions

Adriaan-Alexander Ludl, Livia Bove, A. Marco Saitta, Mathieu Salanne, Thomas Hansen, Craig L. Bull, Richard Gaal & Stefan Klotz

Phys. Chem. Chem. Phys., 17, 14054-14063, 2015

Transport coefficients and the Stokes–Einstein relation in molten alkali halides with polarisable ion model

Yoshiki Ishii, Satoshi Kasai, Mathieu Salanne & Norikazu Ohtori

Mol. Phys., 113, 2442-2450, 2015

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Thermal transport properties of halide solid solutions : Experiments vs equilibrium molecular dynamics

Aimen Gheribi, Mathieu Salanne & Patrice Chartrand

J. Chem. Phys., 142, 124109, 2015, Copyright 2015 American Institute of Physics [1]

Single Electrode Capacitances of Porous Carbons in Neat Ionic Liquid Electrolyte at 100°C : A Combined Experimental and Modeling Approach

Clarisse Péan, Barbara Daffos, Céline Merlet, Benjamin Rotenberg, Pierre-Louis Taberna, Patrice Simon & Mathieu Salanne

J. Electrochem. Soc., 162, A5091-A5095, 2015

DFT-based polarizable force field for TiO2 and SiO2

Dario Corradini, Yoshiki Ishii, Norikazu Ohtori & Mathieu Salanne

Modelling Simul. Mater. Sci. Eng., 23, 074005, 2015

  • 2014

Accurate Quadrupolar NMR Relaxation Rates of Aqueous Cations from Classical Molecular Dynamics

Antoine Carof, Mathieu Salanne, Thibault Charpentier & Benjamin Rotenberg

J. Phys. Chem. B, 118, 13252-13257, 2014

Multiscale modelling of transport in clays from the molecular to the sample scale

Benjamin Rotenberg, Virginie Marry, Mathieu Salanne, Marie Jardat & Pierre Turq

C. R. Geosci., 346, 298-306, 2014

Density-driven structural transformations in B2O3 glass

PDF - 833.4 ko

Anita Zeidler, Kamil Wezka, Dean A. J. Whittaker, Philip S. Salmon, Axelle Baroni, Stefan Klotz, Henry E. Fischer, Martin C. Wilding, Craig L. Bull, Matthew G. Tucker, Mathieu Salanne, Guillaume Ferlat & Matthieu Micoulaut

Phys. Rev. B, 90, 024206, 2014, Copyright 2014 by the American Physical Society

Interfaces of ionic liquids (special issue editorial)

Susan Perkin & Mathieu Salanne

J. Phys. : Condens. Matter, 26, 280301, 2014

Structure of tetraalkylammonium ionic liquids in the interlayer of modified montmorillonite (special issue editorial)

Daniel Duarte, Mathieu Salanne, Benjamin Rotenberg, Marcos A. Bizeto and Leonardo J. A. Siqueira

J. Phys. : Condens. Matter, 26, 284107, 2014

The Electric Double Layer has a Life of Its Own

Céline Merlet , David T. Limmer , Mathieu Salanne , Rene van Roij , Paul A. Madden , David Chandler & Benjamin Rotenberg

J. Phys. Chem. C, 118, 18291–18298, 2014 + cover

The effect of dispersion interactions on the properties of LiF in condensed phases

Dario Corradini, Dario Marrocchelli, Paul A. Madden & Mathieu Salanne

J. Phys. : Condens. Matter, 26, 244103, 2014

PDF - 464.4 ko

Thermal conductivity of simple liquids : Origin of temperature and packing fraction dependences

Yoshiki Ishii, Keisuke Sato, Mathieu Salanne, Paul A. Madden & Norikazu Ohtori

J. Chem. Phys., 140, 114502, 2014, Copyright 2014 American Institute of Physics [1]

Prediction of the thermophysical properties of molten salt fast reactor fuel from first-principles

Aimen E. Gheribi, Dario Corradini, Leslie Dewan, Patrice Chartrand, Christian Simon, Paul A. Madden & Mathieu Salanne

Mol. Phys., 112, 1305-1312, 2014

Thermal Conductivity of Molten Alkali Metal Fluorides (LiF, NaF, KF) and Their Mixtures

Yoshiki Ishii, Keisuke Sato, Mathieu Salanne, Paul A. Madden & Norikazu Ohtori

J. Phys. Chem. B, 118, 3385–3391, 2014

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Ceria co-doping : Synergistic or average effect ?

Mario Burbano, Sian Nadin, Dario Marrocchelli, Mathieu Salanne & Graeme Watson

Phys. Chem. Chem. Phys., 16, 8320-8331, 2014

On the Dynamics of Charging in Nanoporous Carbon-Based Supercapacitors

Clarisse Péan , Céline Merlet , Benjamin Rotenberg , Paul Anthony Madden , Pierre-Louis Taberna , Barbara Daffos , Mathieu Salanne & Patrice Simon

ACS Nano, 8, 1576-1583, 2014

Coarse graining the dynamics of nano-confined solutes : the case of ions in clays

Antoine Carof, Virginie Marry, Mathieu Salanne, Jean-Pierre Hansen, Pierre Turq & Benjamin Rotenberg

Mol. Simulat., 40, 237-244, 2014

  • 2013

Highly confined ions store charge more efficiently in supercapacitors

Céline Merlet, Clarisse Péan, Benjamin Rotenberg, Paul Madden, Barbara Daffos, Pierre-Louis Taberna, Patrice Simon & Mathieu Salanne

Nature Communications, 4, 2701, 2013

Is a Stern and diffuse layer model appropriate to ionic liquids at interfaces ?

Susan Perkin, Mathieu Salanne, Paul A. Madden & Ruth Lynden-Bell

PNAS, 110, E4121, 2013

PDF - 996.2 ko

Charge fluctuations in nano-scale capacitors

David T. Limmer, Céline Merlet, Mathieu Salanne, David Chandler, Paul A. Madden, René van Roij & Benjamin Rotenberg

Phys. Rev. Lett., 111, 106102, 2013, Copyright 2013 by the American Physical Society

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Computer simulations of ionic liquids at electrochemical interfaces (perspective)

Céline Merlet, Benjamin Rotenberg, Paul A. Madden & Mathieu Salanne

Phys. Chem. Chem. Phys, 15, 15781—15792, 2013

PDF - 636.8 ko

Structure and dynamics in yttrium-based molten rare earth alkali fluorides

Maximilien Levesque, Vincent Sarou-Kanian, Mathieu Salanne, Mallory Gobet, Henri Groult, Catherine Bessada, Paul A. Madden & Anne-Laure Rollet

J. Chem. Phys., 138, 184503, 2013, Copyright 2013 American Institute of Physics [1]

Simulating supercapacitors : Can we model electrodes as constant charge surfaces ?

Céline Merlet, Clarisse Péan, Benjamin Rotenberg, Paul A. Madden, Patrice Simon & Mathieu Salanne

J. Phys. Chem. Lett., 4, 264-268, 2013

Vibrational sum frequency generation spectroscopy of the water liquid–vapor interface from density functional theory-based molecular dynamics simulations

Marialore Sulpizi, Mathieu Salanne, Michiel Sprik & Marie-Pierre Gaigeot

J. Phys. Chem. Lett., 4, 83-87, 2013

Molecular dynamics simulation of the thermodynamic and transport properties of the molten salt fast reactor fuel LiF-ThF4

Leslie C. Dewan, Christian Simon, Paul A. Madden, Linn W. Hobbs & Mathieu Salanne

J. Nucl. Mater., 434, 322-327 (2013)

Influence of solvation on the structural and capacitive properties of electrical double layer capacitors

Céline Merlet, Benjamin Rotenberg, Paul A. Madden & Mathieu Salanne

Electrochim. Acta, 101, 262-271 (2013)

Molecular dynamics simulations of Y in silicate melts and implications for trace element partitioning

Volker Haigis, Mathieu Salanne, Sebastian Simon, Max Wilke & Sandro Jahn

Chem. Geol., 346, 14-21 (2013)

Candidate Molten Salt Investigation for an Accelerator Driven Subcritical Core

E. Sooby, A. Baty, O. Beneš, P. McIntyre, N. Pogue, M. Salanne & A. Sattarov

J. Nucl. Mater., 440, 298-303 (2013)

Effects of Li-ion vacancies on the ionic conduction mechanism of LiMgSO4F

Dario Marrocchelli, Mathieu Salanne & Graeme Watson

Modelling Simul. Mater. Sci. Eng., 21, 074003 , 2015

  • 2012

Thermal conductivity of MgO, MgSiO3 perovskite and post-perovskite in the Earth’s deep mantle

Volker Haigis, Mathieu Salanne & Sandro Jahn

Earth. Planet. Sci. Lett., 137, 154705 (2012)

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Car-Parrinello molecular dynamics study of the uranyl behaviour at the gibbsite/water interface

Sébastien Lectez, Mathieu Salanne, Jérome Roques & Eric Simoni

J. Chem. Phys., 137, 154705 (2012), Copyright 2012 American Institute of Physics [1]

A comprehensive study of the heat capacity of CsF from T = 5 K to T = 1400 K

Ondrej Beneš, Rudy J.M. Konings, David Sedmidubský, Markus Beilmann, O.S. Valu, E. Capelli, Mathieu Salanne & S. Nichenko

J. Chem. Thermodyn., 57, 92-100 (2013)

Cooperative Mechanism for the Diffusion of Li+ Ions in LiMgSO4F

Mathieu Salanne, Dario Marrocchelli & Graeme Watson

J. Phys. Chem. C, 116, 18618–18625 (2012)+ cover

Absolute acidity of clay edge sites from ab-initio simulations

Sami Tazi, Benjamin Rotenberg, Mathieu Salanne, Michiel Sprik & Marialore Sulpizi

Geochim. Cosmochim. Acta, 94, 1-11 (2012)

Diffusion coefficient and shear viscosity of rigid water models

Sami Tazi, Alexandru Boţan, Mathieu Salanne, Virginie Marry, Pierre Turq & Benjamin Rotenberg

J. Phys. : Condens. Matter, 24, 284117 (2012)

New coarse-grained models of imidazolium ionic liquids for bulk and interfacial molecular simulations

Céline Merlet, Mathieu Salanne & Benjamin Rotenberg

J. Phys. Chem. C 116, 7687-7693, (2012)

On the molecular origin of supercapacitance in nanoporous carbon electrodes

Céline Merlet, Benjamin Rotenberg, Paul A. Madden, Pierre-Louis Taberna, Patrice Simon, Yury Gogotsi & Mathieu Salanne

Nature Materials, 11, 306-310 (2012)

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A transferable ab initio based force field for aqueous ions

Sami Tazi, John J. Molina, Benjamin Rotenberg, Pierre Turq, Rodolphe Vuilleumier & Mathieu Salanne

J. Chem. Phys., 136, 114507 (2012), Copyright 2012 American Institute of Physics [1]

Including many-body effects in models for ionic liquids

Mathieu Salanne, Benjamin Rotenberg, Sandro Jahn, Rodolphe Vuilleumier, Christian Simon & Paul Madden

Theor. Chem. Acc., 131, 1143 (2012)

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From molten salts to room temperature ionic liquids : Simulation studies on chloroaluminate systems

Mathieu Salanne, Leonardo A.J. Siqueira, Ari P. Seitsonen, Paul A. Madden & Barbara Kirchner

Faraday Discuss., 154, 171-188 (2012)

Structural effects on the electrical conductivity of molten fluorides : Comparison between LiF–YF3 and LiF–NaF–ZrF4

Anne-Laure Rollet, Mathieu Salanne & Henri Groult

J. Fluorine Chem., 134, 44-48 (2012)

  • 2011
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Primitive models of ions in solution from molecular descriptions : A perturbation approach

John J. Molina, Jean-François Dufrêche, Mathieu Salanne, Olivier Bernard & Pierre Turq

J. Chem. Phys., 135, 234509 (2011), Copyright 2011 American Institute of Physics [1]

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Polarization effects in ionic solids and melts (review)

Mathieu Salanne & Paul Madden

Mol. Phys., 109, 2299–2315 (2011)

Imidazolium Ionic Liquid Interfaces with Vapor and Graphite : Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations

Céline Merlet, Mathieu Salanne, Benjamin Rotenberg & Paul Madden

J. Phys. Chem. C, 115, 16613–16618 (2011)

Ion Specific Effects on the Structure of Molten AF-ZrF4 Systems (A+ = Li+, Na+, and K+)

Olivier Pauvert, Mathieu Salanne, Didier Zanghi, Christian Simon, Solenn Reguer, Dominique Thiaudière, Yoshihiro Okamoto, Haruaki Matsuura & Catherine Bessada

J. Phys. Chem. B, 115, 9160–9167 (2011)

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Optical basicity scales in protic solvents : water, hydrogen fluoride, ammonia and their mixtures

Mathieu Salanne, Christian Simon & Paul A. Madden

Phys. Chem. Chem. Phys., 13, 6305–6308 (2011)

Studies of the local structures of molten metal halides

Anne-Laure Rollet & Mathieu Salanne

Annu. Rep. Prog. Chem., Sect. C : Phys. Chem., 107, 88-123 (2011)

Thermal conductivity of ionic systems from equilibrium molecular dynamics

Mathieu Salanne, Dario Marrocchelli, Céline Merlet, Norikazu Ohtori & Paul A. Madden

J. Phys. : Condens. Matter, 23, 102101 (2011)

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Ions in solutions : Determining their polarizabilities from first-principles

John J. Molina, Sébastien Lectez, Sami Tazi, Mathieu Salanne, Jean-François Dufrêche, Jérôme Roques, Eric Simoni, Paul A. Madden & Pierre Turq

J. Chem. Phys., 134, 014511 (2011), Copyright 2011 American Institute of Physics [1]

  • 2010
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Internal mobilities and diffusion in an ionic liquid mixture

Céline Merlet, Paul A. Madden & Mathieu Salanne

Phys. Chem. Chem. Phys., 12, 14109-14114 (2010)

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Potential-Induced Ordering Transition of the Adsorbed Layer at the Ionic Liquid/Electrified Metal Interface

Sami Tazi, Mathieu Salanne, Christian Simon, Pierre Turq, Michael Pounds & Paul A. Madden

J. Phys. Chem. B, 114, 8453–8459 (2010)

PDF - 607 ko

From Localized Orbitals to Material Properties : Building Classical Force Fields for Nonmetallic Condensed Matter Systems

Benjamin Rotenberg, Mathieu Salanne, Christian Simon & Rodolphe Vuilleumier

Phys. Rev. Lett., 104, 138301 (2010), Copyright 2010 by the American Physical Society

PDF - 988.5 ko

In situ experimental evidence for a nonmonotonous structural evolution with composition in the molten LiF−ZrF4 System

Olivier Pauvert, Didier Zanghi, Mathieu Salanne, Christian Simon, Aydar Rakhmatullin, Haruaki Matsuura, Yoshihiro Okamoto, François Vivet & Catherine Bessada

J. Phys. Chem. B, 114, 6472–6479 (2010)

PDF - 335.7 ko

High-pressure behaviour of GeO2 : a simulation study

Dario Marrocchelli, Mathieu Salanne & Paul A. Madden

J. Phys. : Condens. Matter, 22, 152102 (2010)

  • 2009
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Models of electrolyte solutions from molecular descriptions : The example of NaCl solutions

John J. Molina, Jean-François Dufrèche, Mathieu Salanne, Olivier Bernard, Marie Jardat & Pierre Turq

Phys. Rev. E, 80, 065103 (2009), Copyright 2009 by the American Physical Society

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Diffusion coefficients and local structure in basic molten fluorides : in situ NMR measurements and molecular dynamics simulations

Vincent Sarou-Kanian, Anne-Laure Rollet, Mathieu Salanne, Christian Simon, Catherine Bessada & Paul A. Madden

Phys. Chem. Chem. Phys., 11, 11501-11506 (2009)

PDF - 913.2 ko

Ion adsorption at a metallic electrode : an ab initio based simulation study

Michael Pounds, Sami Tazi, Mathieu Salanne & Paul A. Madden

J. Phys. : Condens. Matter, 21, 424109 (2009)

PDF - 478.6 ko

The construction of a reliable potential for GeO2 from first principles

Dario Marrocchelli, Mathieu Salanne, Paul A. Madden, Christian Simon & Pierre Turq

Mol. Phys., 107, 443-452 (2009)

PDF - 334.8 ko

Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials

Norikazu Ohtori, Mathieu Salanne & Paul A. Madden

J. Chem. Phys., 130, 104507 (2009), Copyright 2009 American Institute of Physics [1]

PDF - 369.5 ko

Density functional theory, molecular dynamics, and differential scanning calorimetry study of the RbF–CsF phase diagram

Ondrej Benes, Philippe Zeller, Mathieu Salanne & Rudy J.M. Konings

J. Chem. Phys., 130, 134716 (2009), Copyright 2009 American Institute of Physics [1]

PDF - 488.1 ko

Heat-transport properties of molten fluorides : Determination from first-principles

Mathieu Salanne, Christian Simon, Pierre Turq & Paul A. Madden

J. Fluorine Chem., 130, 38-44 (2009)

PDF - 708.3 ko

Transport in molten LiF–NaF–ZrF4 mixtures : A combined computational and experimental approach

Mathieu Salanne, Christian Simon, Henri Groult, Frédéric Lantelme, Takuya Goto & Abdeslam Barhoun

J. Fluorine Chem., 130, 61-66 (2009)

  • 2008
PDF - 338 ko

Polarizabilities of individual molecules and ions in liquids from first principles

Mathieu Salanne, Rodolphe Vuilleumier, Paul A. Madden, Christian Simon, Pierre Turq & Bertrand Guillot

J. Phys. : Condens. Matter, 20, 494207 (2008)

PDF - 406.3 ko

Intermediate range chemical ordering of cations in simple molten alkali halides

Mathieu Salanne, Christian Simon, Pierre Turq & Paul A. Madden

J. Phys. : Condens. Matter, 20, 332101 (2008)

PDF - 159.2 ko

Calculation of activities of ions in molten salts - application to the pyroprocessing of nuclear waste

Mathieu Salanne, Christian Simon, Pierre Turq & Paul A. Madden

J. Phys. Chem. B, 112, 1177-1183 (2008)

  • 2007
PDF - 319.6 ko

Simulation of the liquid-vapor interface of molten LiBeF3

Mathieu Salanne, Christian Simon, Pierre Turq & Paul A. Madden

Comptes Rendus Chimie, 10, 1131-1136 (2007)

PDF - 642.7 ko

Conductivity-viscosity-structure : unpicking the relationship in an ionic liquid

Mathieu Salanne, Christian Simon, Pierre Turq & Paul A. Madden

J. Phys. Chem. B, 111, 4678–4684 (2007)

PDF - 1 Mo

Role of elemental fluorine in nuclear field

Henri Groult, Frédéric Lantelme, Mathieu Salanne, Christian Simon, Céline Belhomme, Bertrand Morel & François Nicolas

J. Fluorine Chem., 128, 285-295 (2007)

  • 2006
PDF - 138.4 ko

A first-principles description of liquid BeF2 and its mixtures with LiF : 1. Potential development and pure BeF2

Robert J. Heaton, Richard Brookes, Paul A. Madden, Mathieu Salanne, Christian Simon & Pierre Turq

J. Phys. Chem. B, 110, 11454–11460 (2006)

PDF - 449.1 ko

A first-principles description of liquid BeF2 and its mixtures with LiF : 2. Network formation in LiF-BeF2

Mathieu Salanne, Christian Simon, Pierre Turq, Robert J. Heaton & Paul A. Madden

J. Phys. Chem. B, 110, 11461–11467 (2006)

PDF - 418.7 ko

Molecular dynamics simulation of hydrogen fluoride mixtures with 1-ethyl-3-methylimidazolium fluoride : a simple model for the study of structural features

Mathieu Salanne, Christian Simon & Pierre Turq

J. Phys. Chem. B, 110, 3504–3510 (2006)

PDF - 514.1 ko

Molecular dynamics simulation of hydrogen fluoride mixtures with 1-ethyl-3-methylimidazolium fluoride : dynamic features

Mathieu Salanne, Christian Simon & Pierre Turq

J. New Mat. Electrochem. Systems, 9, 291-295 (2006)


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