4 papers · 1 filter
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…
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…