Reactive molecular dynamics and DFT simulations of FTDO explosive

RFB Goncalves and A Kuznetsov and BT Rocco and LR Jr and JAFF Rocco, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1212, 113723 (2022).

DOI: 10.1016/j.comptc.2022.113723

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.

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