ReaxFF is a bond-order-based force field with instantaneous connectivity for chemical bonds depending on the atomic local environment. The bond order is calculated directly from an interatomic distance and updated at every iteration, which captures bond formation and breaking. The total energy of a system consists of many-body empirical potential terms. There are bond-order-dependent energy terms such as bond, angle, and torsion, and nonbonded interactions terms such as van der Waals and Coulomb interactions. The ReaxFF method uses Morse-potential for the van der Waals interactions to properly describe the short-range interactions and uses the Electronegativity Equalization Method (EEM) for Coulomb interactions to calculate atomic charges. ReaxFF calculates the energy of each atom in the system using the following equation: