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.
Publications
- Preprints
Camille Bacon, Alessandra Serva, Céline Merlet, Patrice Simon & Mathieu Salanne
ChemRxiv, doi:10.26434/chemrxiv-2022-v2sm6 (2023)
Durable Light-Driven pH Switch Enabled by Solvation Environment Tuning of Metastable Photoacids
Anna de Vries, Kateryna Golovznina, Manuel Reiter, Mathieu Salanne & Maria Lukatskaya
ChemRxiv, doi:10.26434/chemrxiv-2023-s60n5-v2 (2023)
- 2023
Antonio Rocha Azevedo, David Benhaiem, Jérémie-Luc Sanchez, Kyle Reeves & Mathieu Salanne
Next Energy, in press (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
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
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
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)
Michele Ruggeri, Kyle Reeves, Tzu-Yao Hsu, Guillaume Jeanmairet, Mathieu Salanne & Carlo Pierleoni
J. Chem. Phys., 156, 094709 (2022) – preprint
Weiguang Zhou, Yanping Zhang & Mathieu Salanne
Sol. Energy Mater. Sol. Cells, 239, 111649 (2022) – preprint
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)
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)
Evgeniya Vorobyeva, Franziska Lissel, Mathieu Salanne & Maria R. Lukatskaya
ACS Nano, 15, 15422–-15428 (2021)
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
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
- 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)
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)
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)
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)
Kyle Reeves, Damien Dambournet, Christel Laberty-Robert, Rodolphe Vuilleumier & Mathieu Salanne
RSC Adv., 10, 8982-8988 (2020) – preprint
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
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)
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)
Aimen Gheribi, Alessandra Serva, Mathieu Salanne, Kelly Machado, Didier Zanghi, Catherine Bessada & Patrice Chartrand
ACS Omega, 4, 8022-8030 (2019)
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)
Kelly Machado, Didier Zanghi, Mathieu Salanne & Catherine Bessada
J. Phys. Chem. C, 123, 2147-2156 (2019)
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)
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
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)
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)
Fabien Pacaud, Mathieu Salanne, Thibault Charpentier, Laurent Cormier & Jean-Marc Delaye
J. Non-Cryst. Solids, 499, 371 (2018)
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)
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)
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)
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
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)
Aimen Gheribi, Mathieu Salanne & Patrice Chartrand
J. Phys. Chem. C, 120, 22873–22886 (2016)
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)
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)
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)
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)
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)
Michael Pounds, Mathieu Salanne & Paul Madden
Mol. Phys., 113, 2451-2462 (2015)
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)
Yoshiki Ishii, Satoshi Kasai, Mathieu Salanne & Norikazu Ohtori
Mol. Phys., 113, 2442-2450 (2015)
Aimen Gheribi, Mathieu Salanne & Patrice Chartrand
J. Chem. Phys., 142, 124109 (2015)
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
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)
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)
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. B, 118, 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 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)
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. Phys, 15, 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)
Marialore Sulpizi, Mathieu Salanne, Michiel Sprik & Marie-Pierre Gaigeot
J. Phys. Chem. Lett., 4, 83-87 (2013)
Leslie C. Dewan, Christian Simon, Paul A. Madden, Linn W. Hobbs & Mathieu Salanne
J. Nucl. Mater., 434, 322-327 (2013)
Céline Merlet, Benjamin Rotenberg, Paul A. Madden & Mathieu Salanne
Electrochim. Acta, 101, 262-271 (2013)
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. 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)
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 Materials, 11, 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)
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)
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)
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)
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)
Sami Tazi, Mathieu Salanne, Christian Simon, Pierre Turq, Michael Pounds & Paul A. Madden
J. Phys. Chem. B, 114, 8453–8459 (2010)
Benjamin Rotenberg, Mathieu Salanne, Christian Simon & Rodolphe Vuilleumier
Phys. Rev. Lett., 104, 138301 (2010)
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)
High-pressure behaviour of GeO2 : a simulation study
Dario Marrocchelli, Mathieu Salanne & Paul A. Madden
J. Phys. : Condens. Matter, 22, 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. E, 80, 065103 (2009)
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. Matter, 21, 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)
Norikazu Ohtori, Mathieu Salanne & Paul A. Madden
J. Chem. Phys., 130, 104507 (2009)
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. Matter, 20, 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. Matter, 20, 332101 (2008)
Mathieu Salanne, Christian Simon, Pierre Turq & Paul A. Madden
J. Phys. Chem. B, 112, 1177-1183 (2008)
- 2007
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)
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)
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
Robert J. Heaton, Richard Brookes, Paul A. Madden, Mathieu Salanne, Christian Simon & Pierre Turq
J. Phys. Chem. B, 110, 11454–11460 (2006)
Mathieu Salanne, Christian Simon, Pierre Turq, Robert J. Heaton & Paul A. Madden
J. Phys. Chem. B, 110, 11461–11467 (2006)
Mathieu Salanne, Christian Simon & Pierre Turq
J. Phys. Chem. B, 110, 3504–3510 (2006)
Mathieu Salanne, Christian Simon & Pierre Turq
J. New Mat. Electrochem. Systems, 9, 291-295 (2006)