Molecular Dynamics Simulation of the Influence of PEG-TDI Aging Degradation on Diffusibility and Compatibility of NG and BTTN,Propellants, Explosives, Pyrotechnics

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Molecular Dynamics Simulation of the Influence of PEG-TDI Aging Degradation on Diffusibility and Compatibility of NG and BTTN
Propellants, Explosives, Pyrotechnics ( IF 1.7 ) Pub Date : 2021-05-05 , DOI: 10.1002/prep.202100064
Lingze Kong ₁ , Kehai Dong ₁ , Yanhui Tang ₁ , Shuaiguang Lai ₁

Affiliation

In this study, the molecular dynamics method was used to explore the effects of the degradation of an adhesion agent (PEG-TDI) in a nitrate ester plasticized polyether propellant on the compatibility and diffusibility of energetic plasticizers (NG and BTTN) and the glass transition temperature and mechanical properties of the blend system (PEG-TDI/NG/BTTN). The radial distribution function, the mean square radius of gyration, and fractional free volume of the PEG-TDI/NG/BTTN system under different degrees of degradation conditions were calculated. The diffusibility and compatibility of NG and BTTN, the glass transition temperature, and the mechanical properties of the blended system were then discussed. The results showed that, with aggravation of the degree of PEG-TDI degradation, the fractional free volume in the system decreased, intermolecular hydrogen bonding and van der Waals interactions enhanced, and the size of the polymeric nematic decreased. These changes eventually caused the diffusion ability of NG and BTTN to weaken, compatibility to be enhanced, and glass transition temperature, stiffness, and yield strength of the PEG-TDI/NG/BTTN system to increase.

中文翻译：

PEG-TDI 老化降解对 NG 和 BTTN 扩散性和相容性影响的分子动力学模拟

本研究采用分子动力学方法研究了硝酸酯增塑聚醚推进剂中粘合剂 (PEG-TDI) 的降解对含能增塑剂 (NG 和 BTTN) 的相容性和扩散性以及玻璃化转变的影响。共混体系 (PEG-TDI/NG/BTTN) 的温度和机械性能。计算了不同降解程度条件下PEG-TDI/NG/BTTN体系的径向分布函数、均方回转半径和自由体积分数。然后讨论了 NG 和 BTTN 的扩散性和相容性、玻璃化转变温度和共混体系的机械性能。结果表明，随着PEG-TDI降解程度的加重，体系中的部分自由体积减小，分子间氢键和范德华相互作用增强，聚合物向列相尺寸减小。这些变化最终导致 NG 和 BTTN 的扩散能力减弱，相容性增强，PEG-TDI/NG/BTTN 体系的玻璃化转变温度、刚度和屈服强度增加。

更新日期：2021-05-05

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