Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering

We provide an overview of the ReaxFF reactive force field method and discuss each calculation performed to determine the energy of a system at each iteration step. The concept of bond order is examined as well as how it is used to determine bonding, angle, and torsion energies. The calculation of the Coulomb and van der Waals non-bonded interactions is also discussed. In addition to a description of the ReaxFF method, we also investigate the thermal decomposition dynamics of a zinc-oxide nanowire with and without the presence of water. Our results indicate that the presence of water significantly weakens the ZnO surface bonding and leads to an acceleration of the failure of the material.