Thiadiazole-furazan compounds: decomposition mechanism study by RMD and DFT

Abstract

© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2026.This study uses Reactive Molecular Dynamics (RMD) and Density Functional Theory (DFT) to investigate the properties and decomposition mechanisms of two thiadiazole-furazan compounds, nitrothidiazolefurazan (NTF) and nitrobithidialozolefurazan (NBTF), as potential high-energy-density materials. RMD simulations revealed their thermal stability and initial decomposition pathways, while DFT provided insights into structures, electronic properties, and bond orders, as well as mechanistic support. Results indicate the suitability for extreme conditions in defense or space applications, advancing understanding and design of new energetic materials.

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