Theoretical Calculations and Experiments on the Thermal Properties of Fluorinated Graphene and Its Effects on the Thermal Decomposition of Nitrate Esters

Abstract

Fluorinated graphene contains F atoms with high levels of chemical activity, and the application of fluorinated graphene in energetic materials may greatly contribute to the progress of combustion reactions. However, there is a lack of research on the thermal properties of fluorinated graphene and its application on nitrate esters. In this paper, theoretical calculations and experiments were used to study the thermal properties of fluorinated graphene and its application on nitrate esters. The anaerobicity and poor thermal stability of fluorinated graphene were proved by ab initio molecular dynamics (AIMD) calculations and TG-DSC experiments. The ester weakening effect of fluorinated graphene on nitroglycerin was determined via wavefunction analysis, with the greater the fluorination degree, the stronger the ester weakening effect. The existence of fluorinated graphene can significantly increase the heat dissipation of the composites, which was concluded by TG-DSC experiments and TG-DSC-MS-FTIR. The research in this article provides an important reference for the application of fluorinated graphene in energetic materials.

Gas-Phase Synthesis of Perfluoroalkyl-Functionalized Graphene and Its Desensitization Effect on 1,3,5,7-Tetranitro-1,3,5,7-Tetraazacyclooctane

“…F radicals released from PFG catalyze the decomposition of HMX, thus exhibiting the characteristic of an autocatalytic model. The decomposition of fluorine-containing substances not only catalyzes the decomposition of HMX by releasing decomposition products, providing heat and gas, but the released intermediates can also react with HMX to produce stable condensed phase products. − Therefore, the reaction mechanism has changed. These results suggest that 15%PFG is a suitable candidate as a coating agent.…”

Improvement of mechanical and antibacterial properties of porous nHA scaffolds by fluorinated graphene oxide

“…However, with the increase of FG, the C–F peak at 1000–1250 cm −1 gradually becomes wider and stronger, and its peak position shifts laterally, which is consistent with the previous literature description. 40 …”

Theoretical investigation on intermolecular interactions, co-crystal structure, thermal decomposition mechanism, and shock properties of 3-nitro-1,2,4-triazol-5-one (NTO) and ammonium perchlorate

“…As shown in Table 1, the binding energies of NTO/AP dimers were obtained using eqn (2). The binding energies of the five possible configurations are 25.53, 26.80, 19.06, 16.15, and 8.62 kcal mol −1 , respectively.…”

“…Quantum chemistry calculations represented by density functional theory (DFT) and ab initio molecular dynamic (AIMD) methods have successfully predicted or explained a variety of experimental phenomena. [1][2][3] Due to the dangerous nature of experimental research of energetic materials, rash attempts often bring unnecessary risks. Using computational methods to judge the feasibility of experiments before experiments can not only save a lot of time but also reduce the possibility of accidents.…”