Unraveling and in-situ observation on the interfacial mechanical behavior of the NEPE propellant reinforced by NPBA via molecular dynamics simulation

• Published in: Chemical engineering science Vol. 299; p. 120463
• Main Authors: Zhang, Junjie, Huang, Wenqian, Su, Yongchao, Luo, Peicheng, Shi, Liangwei
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 05.11.2024
• Subjects: Mechanical property; NEPE propellant; Neutral polymeric bonding agent; Steered Molecular dynamics; NEPE propellant; Steered Molecular dynamics; Neutral polymeric bonding agent; Mechanical property
• ISSN: 0009-2509
• DOI: 10.1016/j.ces.2024.120463

•The bonding role of NPBA on different nitramine oxidant surfaces was investigated by MD simulation.•The peak pulling force of NPBA in the peeling process on HMX surface is higher than that of PEG.•A new peeling model is proposed to reveal the adhesion weakening effect in the nitrate ester environment.•The effect of NPBA on interfacial micro-peeling phenomenon and mechanical response is observed.•Efficient engineering application schemes of NPBA are recommended based on MD simulation results. Excellent mechanical properties are the lifeline for the application of solid propellants. Understanding the strengthening mechanism of bonding agent is of great significance for design and application of high-performance bonding agents. In this study, the strengthening mechanism of neutral polymer bonding agent (NPBA) for the NEPE propellant and dynamic mechanical response were explored through MD simulation. Significant difference in bonding role for RDX and HMX surface is first revealed with a more effective improvement in HMX surface. NPBA requires higher peak pulling force to achieve conformational transformation compared with binder throughout the peeling process. The chain orientation and movement undergo significant changes in nitroglycerin environment and an interface peeling model is proposed to reveal the potential mechanism. Finally, the effect of NPBA insertion on interfacial micro-peeling process indicates that no significant detachment of NPBA until the binder was severely deformed, resulting in a higher pulling force required.