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PHENIX directory

Mathieu Salanne

PU, professeur des universités

Phone: 33144273265

Email :

Professor – Sorbonne University

Junior member – Institut Universitaire de France

Director – Institute of Computing and Data Science

Associate editor – ACS Nano

ORCID : 0000-0002-1753-491X
ResearcherID : F-4029-2014

Research interests

Electrochemical energy storage devices modeling

We simulate electrochemical energy storage devices, such as Li-ion batteries or supercapacitors. In particular, we study the behavior of liquid electrolytes at interfaces. Many phenomena of adsorption, desolvation, etc. take place depending on the liquid studied and the nature of the electrode material. For this, we develop a molecular dynamics software, MetalWalls, which allows to take into account the polarization effects in the material, by fixing the potential difference between the electrodes and the electrolyte. This work is financed within the framework of the ERC AMPERE project and the priority research program on batteries.

Développement of complex electrolytes

In many fields, from energy storage to electrocatalysis and sensors, the design of electrolytes appears to be a key solution to improve performance. By playing on the nature of solvents and salts, as well as on their respective concentrations in the mixture, it is thus possible to drastically modify the local structure of the molecules, but also to induce marked heterogeneities at the nanometric scale. Our objective is to characterize this structure by means of molecular simulations, which, combined with experimental measurements, allow us to understand the reactivity variations of many systems, such as water-in-salt, water-organic solvent mixtures, etc.

Physical chemistry of molten salts

Due to their excellent thermal properties, molten salts are considered as heat carriers for future nuclear reactors or as heat exchangers for solar thermal power plants. As many properties are not easily accessible experimentally, our approach consists in studying these systems by molecular dynamics. Our simulations allow us to predict many structural, thermodynamic and dynamic properties. These data can then be injected in thermodynamic models or to dimension the necessary industrial scale installations.


  • Preprints

Simulating the charging mechanism of a realistic nanoporous carbon-based supercapacitor using a fully polarizable model

Camille Bacon, Patrice Simon, Mathieu Salanne & Alessandra Serva

ChemRxiv, doi:10.26434/chemrxiv-2024-9577m (2024)

Cluster Analysis as a Tool for Quantifying Structure-Transport Properties in Simulations of Superconcentrated Electrolyte

Sheng Bi & Mathieu Salanne

ChemRxiv, doi:10.26434/chemrxiv-2024-05g0b (2024)

Dynamics and energetics of ion adsorption at the interface between a pure ionic liquid and carbon electrodes

Nicolas Gaudy, Mathieu Salanne & Céline Merlet

arXiv, 2042.15199 (2024)

  • 2024

Data-driven path collective variables

Arthur France-Lanord, Hadrien Vroylandt, Mathieu Salanne, Benjamin Rotenberg, A. Marco Saitta & Fabio Pietrucci

J. Chem. Theory. Comput., in press (2024),  – preprint

Speciation of the proton in water-in-salt electrolytes

Kateryna Goloviznina, Alessandra Serva & Mathieu Salanne

Faraday Discuss., in press (2024)preprint

Tuning MXene Properties through Cu Intercalation : Coupled Guest/Host Redox and Pseudocapacitance

Shianlin Wee, Xiliang Lian, Evgeniya Vorobyeva, Akhil Tayal, Vladimir Roddatis, Fabio La Mattina, Dario Gomez Vazquez, Netanel Shpigel, Mathieu Salanne & Maria R. Lukatskaya

ACS Nano, in press (2024) in press

Formation of Polymer-Like Nanochains with Short Lithium-Lithium Distances in a Water-in-Salt Electrolyte

Kateryna Goloviznina, Alessandra Serva & Mathieu Salanne

J. Am. Chem. Soc., in press (2024) preprint

Ions adsorbed at amorphous solid/solution interfaces form Wigner crystal-like structures

Jianan Wang, Hua Li, Mahdi Tavakol, Alessandra Serva, Brett Nener, Giacinta Parish, Mathieu Salanne, Gregory G. Warr, Kislon Voïtchovsky & Rob Atkin

ACS Nano, 18, 1181 (2024)

Solvation-Tuned Photoacid as a Stable Light-Driven pH Switch for CO2 Capture and Release

Anna de Vries, Kateryna Golovznina, Manuel Reiter, Mathieu Salanne & Maria Lukatskaya

Chem. Mater., 36, 1308 (2024)preprint

  • 2023

Predicting the Charge Density Response in Metal Electrodes

Andrea Grisafi, Augustin Bussy, Mathieu Salanne, Rodolphe Vuilleumier

Phys. Rev. Mater., 7, 125403 (2023) preprint

Disclosing the interfacial electrolyte structure at Na-insertion electrode materials: origins of desolvation phenomenon

Kateryna Goloviznina, Ezzoubair Bendadesse, Ozlem Sel, Jean-Marie Tarascon & Mathieu Salanne

ACS Appl. Mater. Interfaces, 15, 59380 (2023) preprint

2023 Roadmap on Molecular Modelling of Electrochemical Energy Materials

Chao Zhang et al.

J. Phys.: Energy, 5, 041501 (2023)

Capturing the interactions in the BaSnF4 ionic conductor: comparison between a machine-learning potential and a polarizable force field

Xiliang Lian & Mathieu Salanne

J. Chem. Phys., 159, 144705 (2023) preprint

Spotting Interface Structuring during Na‐Insertion into the NaSICON Na3V2(PO4)3 by EQCM and Operando Fiber Optic Infrared Spectroscopy

Ezzoubair Bendadesse, Charlotte Gervillié‐Mouravieff, Cédric Leau, Kateryna Goloviznina, François Rabuel, Mathieu Salanne, Jean‐Marie Tarascon & Ozlem Sel

Adv. Ener. Mater., 13, 2300930 (2023)

On the key role of electrolyte-electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

Camille Bacon, Alessandra Serva, Céline Merlet, Patrice Simon & Mathieu Salanne

Electrochimica Acta, 455, 142380 (2023)preprint

Transferring State of Health Estimation Neural Networks for Different Battery Chemistries and Charging Protocols Using Renormalization and Transfer Learning

Antonio Rocha Azevedo, David Benhaiem, Jérémie-Luc Sanchez, Kyle Reeves & Mathieu Salanne

Next Energy, 1, 100013 (2023)

Electrochemical Properties and Local Structure of the TEMPO/TEMPO+ Redox Pair in Ionic Liquids

Kateryna Goloviznina & Mathieu Salanne

J. Phys. Chem. B, 127, 742 (2023) – preprint

Nanostructural Organization in a Biredox Ionic Liquid

Roxanne Berthin, Alessandra Serva, Olivier Fontaine & Mathieu Salanne

J. Phys. Chem. Lett., 14, 101 (2023) – preprint

  • 2022

Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions

Florian Dorchies, Alessandra Serva, Dorian Crevel, Jérémy De Freitas, Nikolaos Kostopoulos, Marc Robert, Ozlem Sel, Mathieu Salanne & Alexis Grimaud

J. Am. Chem. Soc., 144, 22734 (2022) – preprint

Co-ion Desorption as the Main Charging Mechanism in Metallic 1T-MoS2 Supercapacitors

Sheng Bi & Mathieu Salanne

ACS Nano, 16, 18658 (2022) – preprint

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Alessandro Coretti, Camille Bacon, Roxanne Berthin, Alessandra Serva, Laura Scalfi, Iurii Chubak, Kateryna Goloviznina, Matthieu Haefele, Abel Marin-Laflèche, Benjamin Rotenberg, Sara Bonella & Mathieu Salanne

J. Chem. Phys., 157, 184801 (2022) – preprint

Electron Transfer of Functionalised Quinones in Acetonitrile

Tzu-Yao Hsu, Roxanne Berthin, Alessandra Serva, Kyle Reeves, Mathieu Salanne & Guillaume Jeanmairet

J. Chem. Phys., 157, 094103 (2022) – preprint

Chemical Decomposition of the TFSI Anion Under Aqueous Basic Conditions

Arthur France-Lanord, Fabio Pietrucci, A. Marco Saitta, Jean-Marie Tarascon, Alexis Grimaud & Mathieu Salanne

PRX Energy, 1, 013005 (2022) – preprint

Probing the Electrode-Electrolyte Interface of a K-ion Battery – the Origin of Rate Capability Discrepancy Between Aqueous and Non-Aqueous Electrolytes

Pierre Lemaire, Alessandra Serva, Mathieu Salanne, Gwenaelle Rousse, Hubert Perrot, Ozlem Sel & Jean-Marie Tarascon

ACS Appl. Mater. Interfaces, 14, 20835 (2022)

Microscopic Simulations of Electrochemical Double-Layer Capacitors

Guillaume Jeanmairet, Benjamin Rotenberg & Mathieu Salanne

Chem. Rev., 122, 10860 (2022)

Multi-scale simulation of the adsorption of lithium ion on graphite surface : from Quantum Monte Carlo to Molecular Density Functional Theory

Michele Ruggeri, Kyle Reeves, Tzu-Yao Hsu, Guillaume Jeanmairet, Mathieu Salanne & Carlo Pierleoni

J. Chem. Phys., 156, 094709 (2022) – preprint

Effects of fluoride salt addition to the physico-chemical properties of the MgCl2-NaCl-KCl heat transfer fluid : a molecular dynamics study

Weiguang Zhou, Yanping Zhang & Mathieu Salanne

Sol. Energy Mater. Sol. Cells, 239, 111649 (2022) – preprint

On the Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface – Molecular Level Insights into the Electrical Double Layer

Mahnaz Azimzadeh Sani, Nicholas G. Pavlopoulos, Simone Pezzotti, Alessandra Serva, Paolo Cignoni, Julia Linnemann, Mathieu Salanne, Marie-Pierre Gaigeot & Kristina Tschulik

Angew. Chem., Int. Ed., 61, e202112679 (2021)

Metal Ion Oligomerization inside Electrified Carbon Micropores and Its Effect on Capacitive Charge Storage

Jiaqi Wei, Lixiang Zhong, Huarong Xia, Zhisheng Lv, Caozheng Diao, Wei Zhang, Xing Li, Yonghua Du, Shibo Xi, Mathieu Salanne, Xiaodong Chen & Shuzhou Li

Adv. Mater., 34, 2107439 (2022)

  • 2021

Structure and dynamics of aqueous NaCl solutions at high temperatures and pressures

Annalisa Polidori, Ruth F. Rowlands, Anita Zeidler, Mathieu Salanne, Henry E. Fischer, Burkhard Annighöfer, Stefan Klotz & Philip S. Salmon

J. Chem. Phys., 155, 194506 (2021)

Bottom-up Design of Configurable Oligomer-Derived Conducting Metallopolymers for High Power Electrochemical Energy Storage

Evgeniya Vorobyeva, Franziska Lissel, Mathieu Salanne & Maria R. Lukatskaya

ACS Nano, 15, 15422–-15428 (2021)

Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field

Roxanne Berthin, Alessandra Serva, Kyle G. Reeves, Esther Heid, Christian Schröder & Mathieu Salanne

J. Chem. Phys., 155, 074504 (2021) – preprint

Effect of the metallicity on the capacitance of gold – aqueous sodium chloride interfaces

Alessandra Serva, Laura Scalfi, Benjamin Rotenberg & Mathieu Salanne

J. Chem. Phys., 155, 044703 (2021) – preprint

Anion Specific Effects Drive the Formation of Li-Salt Based Aqueous Biphasic Systems

Nicolas Dubouis, Arthur France-Lanord, Amandine Brige, Mathieu Salanne & Alexis Grimaud

J. Phys. Chem. B, 125, 5365—5372 (2021) – preprint

Computational Amperometry of Nanoscale Capacitors in Molecular Simulations

Thomas Dufils, Michiel Sprik & Mathieu Salanne

J. Phys. Chem. Lett., 12, 4357—4361 (2021) – preprint

Size-dependence of hydrophobic hydration at electrified gold/water interfaces

Alessandra Serva, Mathieu Salanne, Martina Havenith & Simone Pezzotti

PNAS, 118, e2023867118 (2021) – preprint

Confining Water in Ionic and Organic Solvents to Tune its Adsorption and Reactivity at Electrified Interfaces

Alessandra Serva, Nicolas Dubouis, Alexis Grimaud & Mathieu Salanne

Acc. Chem. Res., 54, 1034—1042 (2021)

Computational Screening of the Physical Properties of Water-in-Salt Electrolytes

Trinidad Mendez-Morales, Zhujie Li & Mathieu Salanne

Batteries & Supercaps, 4, 646—652 (2021) –preprint

Molecular simulation of electrode-solution interfaces

Laura Scalfi, Mathieu Salanne & Benjamin Rotenberg

Annual Review of Physical Chemistry, 72, 189—212 (2021) – preprint

  • 2020

Structural and dynamic properties of soda-lime-silica in the liquid phase

Alessandra Serva, Allan Guerault, Yoshiki Ishii, Emmanuelle Gouillart, Ekaterina Burov & Mathieu Salanne

J. Chem. Phys., 153, 214505 (2020) – preprint

A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations

Laura Scalfi, Thomas Dufils, Kyle Reeves, Benjamin Rotenberg & Mathieu Salanne

J. Chem. Phys., 153, 174704 (2020) – preprint

MetalWalls : A Classical Molecular Dynamics Software Dedicated to the Simulation of Electrochemical Systems

Abel Marin-Laflèche, Matthieu Haefele, Laura Scalfi, Alessandro Coretti, Thomas Dufils, Guillaume Jeanmairet, Stewart Reed, Alessandra Serva, Roxanne Berthin, Camille Bacon, Sara Bonella, Benjamin Rotenberg, Paul Madden & Mathieu Salanne

J. Open Source Softw., 5, 2373 (2020)

Comparing the Performance of Sulfonium and Phosphonium Ionic Liquids as Electrolytes for Supercapacitors by Molecular Dynamics Simulations

Abner Massari Sampaio, Guilherme Ferreira Lemos Pereira, Mathieu Salanne & Leonardo José Amaral de Siqueira

Electrochim. Acta, 364, 137181 (2020)

Tuning the water reduction through controlled nanoconfinement within an organic liquid matrix

Nicolas Dubouis, Alessandra Serva, Roxanne Berthin, Guillaume Jeanmairet, Benjamin Porcheron, Elodie Salager, Mathieu Salanne & Alexis Grimaud

Nature Catalysis, 3, 656—663 (2020) – preprint

Solvent–Solvent Correlations across Graphene : The Effect of Image Charges

Neda Ojaghlou, Dusan Bratko, Mathieu Salanne, Mahdi Shafiei & Alenka Luzar

ACS Nano, 14, 7987—7998 (2020)

Competitive salt precipitation/dissolution during free-water reduction in water-in-salt electrolyte

Roza Bouchal, Zhujie Li, Chandra Bongu, Steven Le Vot, Romain Berthelot, Benjamin Rotenberg, Frederic Favier, Stefan A. Freunberger, Mathieu Salanne & Olivier Fontaine

Angew. Chem., Int. Ed., 59, 15913-15917 (2020)

Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems

Alessandro Coretti, Laura Scalfi, Camille Bacon, Benjamin Rotenberg, Rodolphe Vuilleumier, Giovanni Ciccotti, Mathieu Salanne & Sara Bonella

J. Chem. Phys., 152, 194701 (2020) – preprint

First principles determination of transference numbers in cryolitic melts

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

Ind. Eng. Chem. Res., 59, 13305-13314 (2020)

Investigation of ionic local structure in molten salt fast reactor LiF-ThF4-UF4 fuel by EXAFS experiments and molecular dynamics simulations

Catherine Bessada, Didier Zanghi, Mathieu Salanne, Ana Gil-Martin, Mathieu Gibilaro, Pierre Chamelot, Laurent Massot, Atsushi Nezu & Haruaki Matsuura

J. Mol. Liq., 307, 112927 (2020)

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

RSC Adv., 10, 8982-8988 (2020) – preprint

A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile

Kyle Reeves, Alessandra Serva, Guillaume Jeanmairet & Mathieu Salanne

Phys. Chem. Chem. Phys., 22, 10561-10568 (2020) – preprint

Charge fluctuations from molecular simulations in the constant-potential ensemble

Laura Scalfi, David Limmer, Alessandro Coretti, Sara Bonella, Paul Madden, Mathieu Salanne & Benjamin Rotenberg

Phys. Chem. Chem. Phys., 22, 10480-10489 (2020) – preprint

  • 2019

Many-body effects at the origin of structural transitions in B2O3

Axelle Baroni, Fabien Pacaud, Mathieu Salanne, Matthieu Micoulaut, Jean-Marc Delaye, Anita Zeidler, Phil Salmon & Guillaume Ferlat

J. Chem. Phys., 151, 224508 (2019)

Transport Properties of Li-TFSI Water-in-Salt Electrolytes

Zhujie Li, Roza Bouchal, Trinidad Mendez-Morales, Anne-Laure Rollet, Cécile Rizzi, Steven Le Vot, Frédéric Favier, Benjamin Rotenberg, Oleg Borodin, Olivier Fontaine & Mathieu Salanne

J. Phys. Chem. B, 123, 10514-10521 (2019) – preprint

Simulating electrochemical systems by combining the finite field method with a constant potential electrode

Thomas Dufils, Guillaume Jeanmairet, Benjamin Rotenberg, Michiel Sprik & Mathieu Salanne

Phys. Rev. Lett., 123, 195501 (2019) – preprint

Study of a water-graphene capacitor with molecular density functional theory

Guillaume Jeanmairet, Benjamin Rotenberg, Daniel Borgis & Mathieu Salanne

J. Chem. Phys., 151, 124111 (2019)

A New Electrolyte Formulation for Securing High Temperature Cycling and Storage Performances of Na‐Ion Batteries

Guochun Yan, Kyle Reeves, Dominique Foix, Zhujie Li, Claudio Cometto, Sathiya Mariyappan, Mathieu Salanne & Jean‐Marie Tarascon

Adv. Ener. Mater., 9, 1901431 (2019)

NMR shifts in aluminosilicate glasses via machine learning

Ziyad Chaker, Mathieu Salanne, Jean-Marc Delaye & Thibault Charpentier

Phys. Chem. Chem. Phys., 21, 21709-21725 (2019)

Effect of the carbon structure on the capacitance of aqueous supercapacitors

Nidhal Ganfoud, Assane Sène, Matthieu Haefele, Abel Marin-Laflèche, Barbara Daffos, Pierre-Louis Taberna, Mathieu Salanne, Patrice Simon & Benjamin Rotenberg

Energy Storage Mater., 21, 190-195 (2019)

Pressure induced structural transformations in amorphous MgSiO3 and CaSiO3

Philip S.Salmon, Gregory S.Moody, Yoshiki Ishii, Keiron J. Pizzey, Annalisa Polidori, Mathieu Salanne, Anita Zeidler, Michela Buscemi, Henry E. Fischer, Craig L.Bull, Stefan Klotz, Richard Weber, Chris J. Benmore & Simon G. MacLeod

J. Non-Cryst Solids X, 3, 100024 (2019)

Study of the partial charge transport properties in the molten alumina via molecular dynamics

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

ACS Omega, 4, 8022-8030 (2019)

Molecular dynamics simulations of ether-modified phosphonium ionic liquid confined in between planar and porous graphene electrode models

Guilherme Pereira, Rafael Pereira, Mathieu Salanne & Leonardo Siqueira

J. Phys. Chem. C, 123, 2147-2156 (2019)

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

ACS Central Science, 5, 640-643 (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, 123, 2147-2156 (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., 10, 107-112 (2019)

A Molecular Density Functional Theory Approach to Electron Transfer Reaction

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

Chem. Sci., 10, 2130-2143 (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., 17, 88-92 (2019)

In situ high-temperature EXAFS measurements on radioactive and air-sensitive molten salt materials

A.L. Smith, M.N. Verleg, J. Vlieland, D. de Haas, J.A. Ocadiz-Flores, P. Martin, J. Rothe, K. Dardenne, M. Salanne, A.E. Gheribi, E. Capelli, L. van Eijck & R.J.M. Konings

J. Synchrotron Rad., 26, 124-136 (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)

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 (2018)  – preprint

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)

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

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)

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)

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)

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)

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)

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)

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)

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)

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

Structural Transitions at Ionic Liquid Interfaces

Benjamin Rotenberg & Mathieu Salanne

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

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)

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)

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)

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

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)

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)

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

Aimen Gheribi, Mathieu Salanne & Patrice Chartrand

J. Chem. Phys.142, 124109 (2015)

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. B118, 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

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. B90, 024206 (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. Matter26, 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. C118, 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. Matter26, 244103 (2014)

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)

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. B118, 3385–3391 (2014)

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 Nano8, 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 Communications4, 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

PNAS110, E4121 (2013)

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)

Computer simulations of ionic liquids at electrochemical interfaces

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

Phys. Chem. Chem. Phys15, 15781—15792 (2013)

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)

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. Acta101, 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 (2013)

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)

  • 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)

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)

Cooperative Mechanism for the Diffusion of Li+ Ions in LiMgSO4F

Mathieu Salanne, Dario Marrocchelli & Graeme Watson

J. Phys. Chem. C116, 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. Acta94, 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. Matter24, 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. C116, 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 Materials11, 306-310 (2012)

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)

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)

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

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)

Polarization effects in ionic solids and melts

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. C115, 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. B115, 9160–9167 (2011)

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. Matter23, 102101 (2011)

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)

  • 2010

Internal mobilities and diffusion in an ionic liquid mixture

Céline Merlet, Paul A. Madden & Mathieu Salanne

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

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. B114, 8453–8459 (2010)

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)

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. B114, 6472–6479 (2010)

High-pressure behaviour of GeO2 : a simulation study

Dario Marrocchelli, Mathieu Salanne & Paul A. Madden

J. Phys. : Condens. Matter22, 152102 (2010)

  • 2009

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. E80, 065103 (2009)

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)

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

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

J. Phys. : Condens. Matter21, 424109 (2009)

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)

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)

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)

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)

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

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. Matter20, 494207 (2008)

Intermediate range chemical ordering of cations in simple molten alkali halides

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

J. Phys. : Condens. Matter20, 332101 (2008)

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. B112, 1177-1183 (2008)

  • 2007

Simulation of the liquid-vapor interface of molten LiBeF3

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

Comptes Rendus Chimie10, 1131-1136 (2007)

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

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

J. Phys. Chem. B111, 4678–4684 (2007)

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

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. B110, 11454–11460 (2006)

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. B110, 11461–11467 (2006)

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. B110, 3504–3510 (2006)

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. Systems9, 291-295 (2006)