Reactive Molecular Dynamics Simulation of FTDO Explosive

Resumo

© 2020 IOP Publishing Ltd. All rights reserved.Predicting explosion parameters is an important step when planning for blast tests or the design of blast resistant buildings and of explosive materials and formulations. This paper presents reactive molecular dynamics simulations of furazanotetrazinedioxide (FTDO) explosive, a new and highly energetic material, calculated with the software LAMMPS with ReaxFF force field. The decomposition steps and chemical mechanism of the material decomposition was elucidated and the Arrhenius parameters of the global decomposition reaction was calculated based on a first order approach with six different isothermal simulations sets. Results present an original mechanism for the detonation/decomposition and an activation energy and frequency factor with high linear determination coefficient. These results are the first ones published for this material and present a good comparison for future experiments.