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.

The mechanical properties of NEPE binders were performed well with combining simulations and experiments.

The mechanical properties of HTPE binders have been systemically studied through combining the microstructure molecular simulations with macroscopic experiments. In this study, the crosslinking structures of HTPE binders were established by a computational procedure. Based on the optimized crosslinking models, the mechanical properties and the glass transition temperatures (Tg) of HTPE/N-100, HTPE/HDI, HTPE/TDI, and HTPE/IPDI binder systems were simulated; specifically, the Tg were 245.758 K, 244.573 K, 254.877 K, and 240.588 K, respectively. Then the bond-length distributions, conformation properties, cohesive energy densities, and fraction free volume were investigated to analyze how the microstructures of the crosslinking models influenced the mechanical properties of HTPE binders. Simultaneously, FTIR-ATR spectra analysis of HTPE binders proved that the special peaks, such as -NH and -NCO, could be seen in the crosslinking polyurethane structures synthesized between prepolymers and curing agents. The dynamic mechanical analysis was carried out, and it found that the Tg of HTPE/N-100, HTPE/HDI, HTPE/TDI, and HTPE/IPDI binder systems were −68.18 °C, −68.63 °C, −65.67 °C, and −68.66 °C, respectively. In addition, the uniaxial tension verified that both the ultimate stress and Young’s modulus of HTPE binder systems declined with the rising temperatures, while the strains at break presented a fluctuant variation. When it was closer to glass temperatures, especially −40 °C, the mechanical properties of HTPE binders were more prominent. The morphology of the fractured surface revealed that the failure modes of HTPE binders were mainly intermolecular slipping and molecular chain breakage. In a word, the experimental results were prospectively satisfied using the simulations, which confirmed the accuracy of the crosslinking models between prepolymers and curing agents. This study could provide a scientific option for the HTPE binder systems and guide the design of polyurethanes for composite solid propellant applications.

The mechanical properties of HTPE/PEG interpenetrating polymer network (IPN) binders were systemically studied with molecular dynamics (MDs) simulations and experiments. In this study, an algorithm was used to construct the crosslinking interpenetrating polymer network models and then the mechanical behaviors of Hydroxyl-terminated polyethylene glycol-tetrahydrofuran co-polyether/poly ethylene glycol (HTPE/PEG) IPN models were analyzed at a molecular scale. Firstly, glass transition temperatures (Tg), mean square displacement (MSD) and mechanical properties of IPN crosslinked model simulations showed that better thermomechanical parameters appeared at low temperatures, which were in good agreement with the experimental methods, including dynamic mechanical analysis and uniaxial tensile. Then bond-length distribution was performed to verify the crosslinked structures between prepolymers and curing agents. FTIR-ATR spectra analysis of four IPN binder specimens also gave a convictive result to the special interpenetrating polymer network of polyether polyurethane binders. Cohesive energy density and friction-free volume explained how the micro-structures of IPN crosslinked models and the force of inter-molecule chains affected the mechanical behaviors of the HTPE/PEG polyurethane matrix. Lastly, the morphology of IPN binder specimen tensile fracture indicated the mechanism at different temperatures. These studies were helpful in understanding the mechanical properties of HTPE/PEG interpenetrating polymer network binders and provide molecular insight into mechanisms of mechanical behaviors, which would guide the property improvement of HTPE propellant.

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