Desensitized energetic plasticizer (DEP) plays a crucial role in the properties of the binder, and thus can further influence the performances of desensitive Nitrate Ester Plasticized Polyether (NEPE) propellants, which represents the development direction of the next generation solid propellant composites. However, at present, a study on influencing mechanisms for curing properties of propellant binders at the atomic and molecular level was rarely reported. In the current study, based on the curing kinetics and mechanical properties of PET/N-100 binder, the influencing mechanism of the DEPs, BDNPA/F, and Bu-NENA, on the binder was determined by the Gaussian quantum chemical calculation and MD simulation at the chemical bond and polymer chain levels, as well as the characterizations of the curing network structure, glass transition temperature, and microphase separation of the binder system. The consistent results at both micro and macro levels offer important theoretical guidance for studying the structure-mechanism-performance relationship of propellant binder, as well as for exploring the strategies that can reveal the curing mechanism of the binder system in depth.

中文翻译：

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Bu-NENA和BDNPA/F增塑剂对高能NEPE推进剂粘结剂性能的影响

脱敏含能增塑剂（DEP）对粘结剂的性能起着至关重要的作用，进而影响脱敏硝酸酯增塑聚醚（NEPE）推进剂的性能，代表了下一代固体推进剂复合材料的发展方向。然而，目前从原子和分子水平对推进剂粘结剂固化性能影响机制的研究鲜有报道。在本研究中，基于PET/N-100粘合剂的固化动力学和力学性能，通过高斯量子化学计算和MD确定了DEPs、BDNPA/F和Bu-NENA对粘合剂的影响机制化学键和聚合物链水平的模拟，以及固化网络结构、玻璃化转变温度、和粘合剂体系的微相分离。微观和宏观层面的一致结果为研究推进剂粘结剂的结构-机理-性能关系，以及探索能够深入揭示粘结剂体系固化机理的策略提供了重要的理论指导。