Nanosecond solvation dynamics of the hematite/liquid water interface at hybrid DFT accuracy using committee neural network potentials
Philipp Schienbein, Jochen Blumberger
Abstract
We unveil a rich solvation dynamics of water molecules at the hematite/liquid water interface spanning three different time scales. This is made possible through extensive hybrid DFT molecular dynamics simulations, accelerated by machine learning.
Topics & Concepts
SolvationMolecular dynamicsChemical physicsAb initioChemistryOxideSolvation shellAb initio quantum chemistry methodsMoleculeMaterials scienceComputational chemistryOrganic chemistrySpectroscopy and Quantum Chemical StudiesIron oxide chemistry and applicationsElectrochemical Analysis and Applications