Our research study, led by Leon Thijs and titled “Effect of Fe–O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics“, was just published in the Journal of Physical Chemistry A! In this work, we investigate the influence of currently available reactive force fields (ReaxFFs) on a number of properties of the liquid iron–oxygen (Fe–O) system derived (or resulting) from MD simulations.

Read more at https://doi.org/10.1021/acs.jpca.3c06646