3 papers
physics.chem-ph2026
Ion-Specific Anomalous Water Diffusion in Aqueous Electrolytes: A Machine-Learned Many-Body Force Field Study with MACE
Massimo Ciacchi, Ilnur Saitov, Nico Di Fonte +2
The dynamics of water in electrolyte solutions exhibits a striking, ion-specific anomaly: the diffusion coefficient of water is enhanced relative to the neat liquid in chaotropic C…
cond-mat.stat-mech2024
The liquid-liquid phase transition of hydrogen and its critical point: Analysis from ab initio simulation and a machine-learned potential
Mathieu Istas, Scott Jensen, Yubo Yang +3
We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional t…
physics.chem-ph2024
High temperature melting of dense molecular hydrogen from machine-learning interatomic potentials trained on quantum Monte Carlo
Shubhang Goswami, Scott Jensen, Yubo Yang +3
We present results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this…