PBT推进剂中水氧扩散及键合作用的分子动力学模拟  

Molecular Dynamics Simulation of Water-Oxygen Diffusion and Bonding in PBT Propellants

作　　者：杨茜茜 王卫泽[1] 杨敏 苏雅琪 轩福贞[1] YANG Xixi;WANG Weize;YANG Min;SU Yaqi;XUAN Fuzhen(School of Mechanical and Power Engineering,East China University of Science and Technology,Shanghai 200237,China)

机构地区：[1]华东理工大学机械与动力工程学院,上海200237

出　　处：《华东理工大学学报（自然科学版）》2024年第5期645-652,共8页Journal of East China University of Science and Technology

摘　　要：采用分子动力学模拟方法,对H_(2)O和O_(2)在三氟化硼三乙醇胺络合物(T313)中的扩散行为进行模拟,并研究了叠氮聚醚聚氨酯(PU_(PBT))/T313/高氯酸铵(AP)复合体系在不同界面层间的结合能和界面间的相互作用机理。扩散模拟结果显示,随着温度升高,H_(2)O在T313中的扩散系数逐渐降低,O_(2)在T313中的扩散系数逐渐增大,呈现出相反的变化趋势,表明极性分子和非极性分子在键合剂膜层中的扩散现象有显著差异。PU_(PBT)加入键合剂T313后,与AP颗粒之间的结合将更加紧密。PU_(PBT)/T313体系的界面黏附能力主要由PU_(PBT)体系中的原子与T313中各原子之间的强范德华相互作用或氢键相互作用提供,而T313/AP体系的界面黏附能力主要由AP和PU_(PBT)体系中原子之间的强范德华相互作用提供。The diffusion behavior of H_(2)O and O_(2) in T313 was studied by molecular dynamics simulation.The binding energy and interaction mechanism between different interfacial layers of PU_(PBT)/T313/AP composite systems were studied.The diffusion simulation results show that the diffusion coefficient of H_(2)O in T313 gradually decreases with the increase of temperature.In contrast,the diffusion coefficient of O_(2) in T313 shows an opposite trend to that of H_(2)O,suggesting that the diffusion phenomena of polar molecules and non-polar molecules in the bonding agent membrane are distinct.After adding the bonding agent T313,PU_(PBT) binds more tightly to AP particles.The interface adhesion ability of PU_(PBT)/T313 system is mainly pinpointed by strong van der Waals and hydrogen bonding interaction between the atoms in the PU_(PBT) system and those in the T313,while that of T313/AP system by strong van der Waals forces between ammonium perchlorate and the atoms in the PU_(PBT) system.

关 键 词：PBT推进剂 分子动力学 扩散 界面间相互作用 键合 

分 类 号：V512[航空宇航科学与技术—航空宇航推进理论与工程]