Reactive force field molecular dynamics (ReaxFF-MD) is an extended version of classical MD, which enables the study of the formation and breaking of chemical bonds. The accuracy of these simulations is heavily dependent on the quality of the reactive force fields (ReaxFF) which are derived from extensive quantum chemical calculations and experimental data. ReaxFF is parameterized for a wide range of elements and can model diverse events such as catalysis and corrosion. For example, layer formation were simulated. Later, this parameter set became commonly used to study the passivation and depassivation of iron. With the development of computational power, ab-initio molecular dynamics (AIMD)