Mechanism of Fe(II) Chemisorption on Hematite(001) Revealed by Reactive Neural Network Potential Molecular Dynamics
This paper investigates the behaviour of Fe(II) in solution and at the aqueous interface of hematite.
By employing traditional molecular dynamics methods, such as umbrella sampling, in conjunction with machine learning surrogate models, long simulations at near DFT-level accuracy reveal atomistic insights into the mechanisms of water exchange in solution and ion adsorption onto the hematite surface.
The results are consistent with qualitative experimental observations, demonstrating the applicability of modern computational chemistry approaches to complex geochemical systems.
Authors: Kit Joll, Philipp Schienbein, Kevin M. Rosso, Jochen Blumberger