Work

Nanosecond solvation dynamics of the hematite/liquid water interface at hybrid DFT accuracy using committee neural network potentials

Year: 2022

Type: article

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.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d2cp01708c

Authors: Philipp Schienbein, Jochen Blumberger

Institutions: Thomas Young Centre, University College London

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funders: Partnership for Advanced Computing in Europe AISBL, Deutsche Akademie der Naturforscher Leopoldina - Nationale Akademie der Wissenschaften, Engineering and Physical Sciences Research Council

Awards: G5433997120, G8518445038