Applications of ReaxFF Reactive Force Fields to Evaluate Initiation and Kinetics in Energetic Materials (Abstract)

摘要

The ReaxFF reactive force field method enables large-scale (up to 10~7 atoms) and long-time (up to 100 nanoseconds) atomistic-scale molecular dynamics simulations on physical and chemical interactions in materials. This method can describe a wide range of materials, including covalent, ceramic, metallic and ionic materials and their interfaces and has the ability to reproduce quantum mechanics-based reaction energies as well as reaction barriers, this enabling predictions of both reaction products as well as reaction kinetics. Over the last years, we have seen a number of applications of ReaxFF to energetic materials, including nitramine, 3 peroxide and aminoborane based compounds, metals and binder materials