Insights into the Influence of Fluorinated Graphite on 1,3,5,7-Tetranitro-1,3,5,7-Tetrazocane: A Combined Theoretical and Experimental Study

This study systematically investigates the effects of fluorinated graphite (FG) on 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) through an integrated approach combining theoretical calculations and experimental validation. Static theoretical analyses, encompassing frontier orbital theory, electrostatic potential mapping, interaction region analysis, and bond order calculations, were conducted. These analyses collectively revealed that fluorinated graphite enhances the reactivity of HMX while concurrently preserving its intrinsic safety profile. This theoretical finding was further substantiated by vacuum gas evolution tests, which confirmed the absence of any detrimental impact on HMX’s safety characteristics. Furthermore, thermal molecular dynamics simulations provided insights into the modulation of HMX thermal decomposition by FG with varying fluorination degrees. The simulations indicated a distinct mechanistic difference: low-fluorination-degree FG primarily promotes decomposition through the dissociation of its participating fluorine atoms, while high-fluorination-degree FG acts as a direct catalyst for the decomposition process. In parallel, experimental techniques including Differential Scanning Calorimetry (DSC), combustion pressure tests, and combustion residue characterization were employed. The results from these experiments consistently and conclusively verified the combustion-promoting effects of fluorinated graphite on HMX. Therefore, this comprehensive work lays a solid theoretical and experimental foundation for the potential application of fluorinated graphite in solid propellant formulations.