Abstract

This paper presents the results of the Density Functional Theory (DFT) calculations and reactive molecular dynamics (RMD) simulations of the furazanotetrazinedioxide (FTDO) explosive, a novel highly energetic material. The details of the mechanism of the FTDO decomposition have been elucidated for the first time. The calculated activation energy was found to be 30.96 ± 2.25 kJ/mol. The DFT calculation results suggested that FTDO is prone to the fragmentation and decomposition processes. The study results present original mechanisms for the FTDO detonation/decomposition along with the values for the activation energy and frequency factor with high linear determination coefficient.