Molecular dynamics modeling using reactive potentials
Understanding ALD Through Modeling

In the context of ALD, molecular dynamics (MD) occupies an intermediate position between purely quantum approaches and larger-scale kinetic models. While the latter rely on a continuous description of space, molecular dynamics remains atomistic, since it is based on the integration of Newton’s equations of motion for a set of atoms, using force fields that describe their interactions. In the ALD literature, reactive MD approaches today rely primarily on ReaxFF-type potentials, which remain by far the most widely used for explicitly describing bond breaking and formation in systems larger than those accessible by DFT