Software

The following softwares have partly or fully been developped within the AMPERE project:

MetalWalls
Classical molecular dynamics software dedicated to the simulation of electrochemical systems (2020) project

Preprints

  1. K. Goloviznina, A. Serva, and M. Salanne. Oligomerization of lithium ions in water-in-salt electrolytes. ChemRxiv, 2023.

  2. K. Goloviznina, E. Bendadesse, O. Sel, J.-M. Tarascon, and M. Salanne. Disclosing the interfacial electrolyte structure at Na-insertion electrode materials: origins of desolvation phenomenon. ChemRxiv, 2023.

  3. A. de Vries, K. Goloviznina, M. Reiter, M. Salanne, and M. Lukatskaya. Durable light-driven pH switch enabled by solvation environment tuning of metastable photoacids. ChemRxiv, 2023.

Publications

  1. C. Zhang, J. Cheng, Y. Chen, M.K.Y. Chan, Q. Cai, R.P. Carvalho, C.F.N. Marchiori, D. Brandell, C.M. Araujo, M. Chen, X. Ji, G. Feng, K. Goloviznina, A. Serva, M. Salanne, T. Mandai, T. Hosaka, M. Alhanash, P. Johansson, Y. Qiu, H. Xiao, M. Eikerling, R. Jinnouchi, M.M. Melander, G. Kastlunger, A. Bouzid, A. Pasquarello, S.-J. Shin, M.M. Kim, H. Kim, K. Schwarz, and R. Sundararaman. 2023 roadmap on molecular modelling of electrochemical energy materials. J. Phys.: Energy, 2300930, 5: 041501, 2023.

  2. E. Bendadesse, C. Gervillié-Mouravieff, C. Leau, K. Goloviznina, F. Rabuel, M. Salanne, J.-M. Tarascon, and O. Sel. Spotting interface structuring during Na-insertion into the NaSICON Na3V2(PO4)3 by EQCM and operando fiber infrared spectroscopy. Adv. Ener. Mater., 2300930, 2023.

  3. C. Bacon, A. Serva, C. Merlet, P. Simon, and M. Salanne. On the key role of electrolyte-electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors. Electrochim. Acta, 455: 142380, 2023.

  4. K. Goloviznina and M. Salanne. Electrochemical properties and local structure of the TEMPO/TEMPO+ redox pair in ionic liquids. J. Phys. Chem. B, 127: 742-756, 2023.

  5. R. Berthin, A. Serva, O. Fontaine, and M. Salanne. Nanostructural organization in a biredox ionic liquid. J. Phys. Chem. Lett., 14 :101–106, 2023.

  6. T.-Y. Hsu, R. Berthin, A. Serva, K. Reeves, M. Salanne, and G. Jeanmairet. Electron transfer of functionalised quinones in acetonitrile. J. Chem. Phys., 157 :094103, 2022.

  7. A. Coretti, C. Bacon, R. Berthin, A. Serva, L. Scalfi, I. Chubak, K. Goloviznina, M. Haefele, A. Marin-Laflèche, B. Rotenberg, S. Bonella, and M. Salanne. MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes. J. Chem. Phys., 157 :184801, 2022.

  8. A. France-Lanord, F. Pietrucci, A. Marco Saitta, J.-M. Tarascon, A. Grimaud, and M. Salanne. Chemical decomposition of the TFSI anion under aqueous basic conditions. PRX Energy, 1 :013005, 2022.

  9. P. Lemaire, A. Serva, M. Salanne, G. Rousse, H. Perrot, O. Sel, and J.-M. Tarascon. Probing the electrode–electrolyte interface of a model K-ion battery electrode─The origin of rate capability discrepancy between aqueous and non-aqueous electrolytes. ACS Appl. Mater. Interfaces, 14 :20835–20847, 2022.

  10. F. Dorchies, A. Serva, D. Crevel, J. De Freitas, N. Kostopoulos, M. Robert, O. Sel, M. Salanne, and A. Grimaud. Controlling the hydrophilicity of the electrochemical onterface to modulate the oxygen-atom transfer in electrocatalytic epoxidation reactions. J. Am. Chem. Soc, 144 :22734–22746, 2022.

  11. G. Jeanmairet, B. Rotenberg, and M. Salanne. Microscopic simulations of electrochemical double-layer capacitors. Chem. Rev., 122 :10860–10898, 2022.

  12. M. Ruggeri, K. Reeves, T.-Y. Hsu, G. Jeanmairet, M. Salanne, and C. Pierleoni. Multi-scale simulation of the adsorption of lithium ion on graphite surface: from Quantum Monte Carlo to Molecular Density Functional Theory. J. Chem. Phys., 156 :094709, 2022.

  13. S. Bi and M. Salanne. Co-ion desorption as the main charging mechanism in metallic 1T-MoS2 supercapacitors. ACS Nano, 16 :18658–18666, 2022.

  14. M. Azimzadeh Sani, N. G. Pavlopoulos, S. Pezzotti, A. Serva, P. Cignoni, J. Linnemann, M. Salanne, M.-P. Gaigeot, and K. Tschulik. On the unexpectedly high capacitance of the metal nanoparticle/water interface–Molecular level insights into the electrical double layer. Angew. Chem., Int. Ed., 134 :e202112679, 2022.

  15. T. Mendez-Morales, Z. Li, and M. Salanne. Computational screening of the physical properties of a series of water-in-salt electrolytes. Batteries & Supercaps, 4 :646–652, 2021.

  16. R. Berthin, A. Serva, K. Reeves, E. Heid, C. Schroeder, and M. Salanne. Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field. J. Chem. Phys., 155 :074504, 2021.

  17. A. Serva, L. Scalfi, B. Rotenberg, and M. Salanne. Effect of the metallicity on the capacitance of gold - aqueous sodium chloride interfaces. J. Chem. Phys., 155 :044703, 2021.

  18. T. Dufils, M. Sprik, and M. Salanne. Computational amperometry of nanoscale capacitors in molecular simulations. J. Phys. Chem. Lett., 12 :4357–4361, 2021.

  19. N. Dubouis, A. France-Lanord, A. Brige, M. Salanne, and A. Grimaud. Anion specific effects drive the formation of Li-salt based aqueous biphasic systems. J. Phys. Chem. B, 125 :5365–5372, 2021.

  20. A. Serva, M. Salanne, M. Havenith, and S. Pezzotti. Size-dependence of hydrophobic hydration at electrified gold/water interfaces. Proc. Natl. Acad. Sci. U.S.A., 118 :e2023867118, 2021.

  21. A. Serva, N. Dubouis, A. Grimaud, and M. Salanne. Confining water in ionic and organic solvents to tune its adsorption and reactivity at electrified interfaces. Acc. Chem. Res., 54 :1034–1042, 2021.

  22. L. Scalfi, M. Salanne, and B. Rotenberg. Molecular simulation of electrode-solution interfaces. Annu. Rev. Phys. Chem., 72 2021.

  23. L. Scalfi, T. Dufils, K. Reeves, B. Rotenberg, and M. Salanne. A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations. J. Chem. Phys., 153 :174704, 2020.

  24. A. Marin-Laflèche, M. Haefele, L. Scalfi, A. Coretti, T. Dufils, G. Jeanmairet, S. Reed, A. Serva, R. Berthin, C. Bacon, S. Bonella, B. Rotenberg, P. A. Madden, and M. Salanne. MetalWalls: a classical molecular dynamics software dedicated to the simulation of electrochemical systems. J. Open Source Softw., 5 :2373, 2020.

  25. R. Bouchal, Z. Li, C. Bongu, S. Le Vot, R. Berthelot, B. Rotenberg, F. Favier, S. Freunberger, M. Salanne, and O. Fontaine. Competitive salt precipitation/ dissolution during free‐water reduction in water‐in‐salt electrolyte. Angew. Chem., Int. Ed., 59 :15913–15917, 2020.

  26. N. Dubouis, A. Serva, R. Berthin, G. Jeanmairet, B. Porcheron, E. Salager, M. Salanne, and A. Grimaud. Tuning the water reduction through controlled nanoconfinement within an organic liquid matrix. Nature Catalysis, 3 :656–663, 2020.

  27. A. Coretti, L. Scalfi, C. Bacon, B. Rotenberg, R. Vuilleumier, G. Ciccotti, M. Salanne, and S. Bonella. Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems. J. Chem. Phys., 152 :194701, 2020.

  28. L. Scalfi, D. T. Limmer, A. Coretti, S. Bonella, P. A. Madden, M. Salanne, and B. Rotenberg. Charge fluctuations from molecular simulations in the constant-potential ensemble. Phys. Chem. Chem. Phys., 22 :10480–10489, 2020.

  29. K. G. Reeves, A. Serva, G. Jeanmairet, and M. Salanne. A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile. Phys. Chem. Chem. Phys., 22 :10561–10568, 2020.

  30. G. Jeanmairet, B. Rotenberg, M. Levesque, D. Borgis, and M. Salanne. A molecular density functional theory approach to electron transfer reactions. Chem. Sci., 10 :2130–2143, 2019.

  31. T. Mendez-Morales, N. Ganfoud, Z. Li, M. Haefele, B. Rotenberg, and M. Salanne. Performance of microporous carbon electrodes for supercapacitors: Comparing graphene with disordered materials . Ener. Storage Mater., 17 :88–92, 2019.

  32. Z. Li, R. Bouchal, T. Mendez-Morales, A.-L. Rollet, C. Rizzi, S. Le Vot, F. Favier, B. Rotenberg, O. Borodin, O. Fontaine, and M. Salanne. Transport properties of Li-TFSI water-in-salt electrolytes. J. Phys. Chem. B, 123 :10514–10521, 2019.

  33. G. Jeanmairet, B. Rotenberg, D. Borgis, and M. Salanne. Study of a water-graphene capacitor with molecular density functional theory. J. Chem. Phys., 151 :124111, 2019.

  34. T. Dufils, G. Jeanmairet, B. Rotenberg, M. Sprik, and M. Salanne. Simulating electrochemical systems by combining the finite field method with a constant potential electrode. Phys. Rev. Lett., 123 :195501, 2019.

  35. N. Dubouis, C. Park, M. Deschamps, S. Abdelghani-Idrissi, M. Kanduc, A. Colin, M. Salanne, J. Dzubiella, A. Grimaud, and B. Rotenberg. Chasing aqueous biphasic systems from simple salts by exploring the LiTFSI/LiCl/H2O phase diagram. ACS Cent. Sci., 5 :640–643, 2019.

  36. N. Dubouis, A. Serva, E. Salager, M. Deschamps, M. Salanne, and A. Grimaud. The fate of water at the electrochemical interfaces: Electrochemical behavior of free water versus coordinating water. J. Phys. Chem. Lett., 9 :6683–6688, 2018.

  37. Z. Li, G. Jeanmairet, T. Mendez-Morales, B. Rotenberg, and M. Salanne. Capacitive performance of water-in-salt electrolytes in supercapacitors: a simulation study. J. Phys. Chem. C, 122 :23917–23924, 2018.

AMPERE project

ERC Grant agreement 771294
Hosted by Sorbonne Université

ampere2
ERCampere

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