Zobrazeno 1 - 10
of 612
pro vyhledávání: '"Salanne, Mathieu"'
Autor:
Grisafi, Andrea, Salanne, Mathieu
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a machine-learnin
Externí odkaz:
http://arxiv.org/abs/2405.07370
Autor:
Goloviznina, Kateryna, Fleischhaker, Johann, Binninger, Tobias, Rotenberg, Benjamin, Ers, Heigo, Ivanistsev, Vladislav, Meissner, Robert, Serva, Alessandra, Salanne, Mathieu
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous advances in t
Externí odkaz:
http://arxiv.org/abs/2404.07848
Molecular dynamics simulations have been used extensively to determine equilibrium properties of the electrode-electrolyte interface in supercapacitors held at various potentials. While such studies are essential to understand and optimize the perfor
Externí odkaz:
http://arxiv.org/abs/2402.15199
Autor:
France-Lanord, Arthur, Vroylandt, Hadrien, Salanne, Mathieu, Rotenberg, Benjamin, Saitta, A. Marco, Pietrucci, Fabio
Identifying optimal collective variables to model transformations, using atomic-scale simulations, is a long-standing challenge. We propose a new method for the generation, optimization, and comparison of collective variables, which can be thought of
Externí odkaz:
http://arxiv.org/abs/2312.13868
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods applied t
Externí odkaz:
http://arxiv.org/abs/2304.08966
Autor:
Ruggeri, Michele, Reeves, Kyle, Hsu, Tzu-Yao, Jeanmairet, Guillaume, Salanne, Mathieu, Pierleoni, Carlo
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with well-establishe
Externí odkaz:
http://arxiv.org/abs/2112.10689
Publikováno v:
In Energy Storage Materials June 2024 70
Publikováno v:
In Energy Storage Materials May 2024 69
Publikováno v:
J. Chem. Phys. 155, 044703 (2021)
Electrochemistry experiments have established that the capacitance of electrode-electrolyte interfaces is much larger for good metals such as gold and platinum than for carbon-based materials. Despite the development of elaborate electrode interactio
Externí odkaz:
http://arxiv.org/abs/2106.07232
Publikováno v:
J. Phys. Chem. Lett., 12, 4357-4361 (2021)
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate polarized e
Externí odkaz:
http://arxiv.org/abs/2104.03177