Open AccessReactive Molecular Dynamics Simulation of FTDO Explosive
Author(s) -
Rene Francisco Boschi Gonçalves,
Bruno T. Rocco,
Leopoldo Rocco,
José Atílio Fritz Fidel Rocco
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1507/8/082046
Subject(s) - explosive material , reaxff , molecular dynamics , detonation , decomposition , activation energy , detonation velocity , arrhenius equation , chemical decomposition , force field (fiction) , materials science , computational chemistry , thermodynamics , chemistry , computer science , physics , organic chemistry , interatomic potential , artificial intelligence
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.