5 papers
Pressure-Temperature Phase Diagram and -Transition in Liquid Sulfur
Sonia Salomoni, Frédéric Datchi, A. Marco Saitta +1
Using molecular dynamics simulations driven by a machine-learned interatomic potential, we investigate at low to intermediate pressures the -transition of sulfur, a temperature-…
Overcoming sampling limitations using machine-learned interatomic potentials: the case of water-in-salt electrolytes
Luca Brugnoli, Mathieu Salanne, A. Marco Saitta +2
Machine-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio elect…
Water is a superacid at extreme thermodynamic conditions
Thomas Thévenet, Axel Dian, Alexis Markovits +3
The chemical behavior of water under extreme pressures and temperatures lies at the heart of processes shaping planetary interiors, influences the deep carbon cycle, and underpins…
Harvesting nucleating structures in nanoparticle crystallization: The example of gold, silver and iron
Arthur France-Lanord, Sarath Menon, Julien Lam
The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such…
Data-driven path collective variables
Arthur France-Lanord, Hadrien Vroylandt, Mathieu Salanne +3
Identifying optimal collective variables to model transformations, using atomic-scale simulations, is a long-standing challenge. We propose a new method for the generation, optimiz…