Molecular Dynamics Simulation on Thermal-Oxidative Aging for Binder Explosives of RDX, Butadiene Rubber and Paraffin Wax

During long-term storage, polymer-bonded explosives (PBXs) undergo thermal-oxidative aging due to environmental factors such as moisture and oxygen, which leads to a critical determinant of explosive performance. This study employed molecular dynamics simulations to investigate the impact of thermal-oxidative aging of butadiene rubber and paraffin wax composites used in the RDX-based polymer-bonded explosives. The interfacial binding energy between the binder system and RDX crystalline surfaces was evaluated. The cohesive energy density (CED), fractional free volume (FFV), mean square displacement (MSD), and mechanical properties were analysed to probe the mechanism of aging for butadiene rubber (BR) and paraffin wax (PW). The results demonstrate that, with progressive aging, the oxidation-induced chain scission of BR molecules leads to an increase in both the CED and solubility parameter of the BR/PW system. Initial oxidation reduces the FFV of the BR/PW system from 0.183 to 0.166, while subsequent chain scission causes the FFV to rise to 0.175. In terms of mechanical properties, the BR/PW system exhibits ductile behavior, with reductions in both Young’s modulus and shear modulus as aging progresses, leading to decreased material stiffness. For the RDX/binder system, oxidation enhances the interfacial binding energy, whereas chain scission in BR leads to a slight decline in the binding energy. Overall, oxidation exerts a more pronounced influence on the interfacial binding energy compared to chain scission.