Computer-aided molecular design (CAMD) is a well-known tool for the theoretical assessment of chemical structures before their experimental synthesis. In this study, we used this method to consider the important criteria for a chemical structure as an energetic plasticizer for an energetic azido binder. The number of new azido-ester structures were initially designed, and their physicochemical and energetic properties were determined via theoretical calculation by molecular dynamics simulations and machine learning-based methods. Considering the balances between several criteria, two of these theoretical chemical structures (including GTAA (glyceryl tris(azidoacetate)) and TEGBAA (triethyleneglycol bis(azidoacetate))) were then selected, synthesized, and characterized. The comparison of experimental and theoretical results to evaluate the physicochemical properties of these new azido-ester plasticizers showed an acceptable agreement between the two methods. Finally, the compatibility and efficiency of these two new azido-ester plasticizers on the rheological and thermal properties of glycidyl azide polymer (GAP) were investigated using rheometry and DSC analyses, and compared with some common energetic plasticizers. The results confirmed that these two new azido-esters are appropriate plasticizers for GAP since they exhibited higher safety over comparable plasticizers, in addition to the real performance.

中文翻译：

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合理设计，合成和评估新型叠氮基酯结构作为绿色高能增塑剂。

计算机辅助分子设计（CAMD）是在化学合成实验之前对化学结构进行理论评估的著名工具。在这项研究中，我们使用这种方法来考虑化学结构作为高能叠氮基粘合剂的高能增塑剂的重要标准。新叠氮基酯结构的数量最初设计，并测定其物理化学和能量性质通过通过分子动力学模拟和基于机器学习的方法进行理论计算。考虑到几个标准之间的平衡，然后选择，合成和表征了这些理论化学结构中的两个（包括GTAA（甘油三（叠氮基乙酸酯））和TEGBAA（三乙二醇双（叠氮基乙酸酯））。实验和理论结果的比较，以评估这些新型叠氮基酯增塑剂的理化性质，表明两种方法之间可以接受。最后，使用流变学和DSC分析研究了这两种新型叠氮基酯增塑剂对缩水甘油叠氮化物聚合物（GAP）的流变学和热学性能的相容性和效率，并与一些常见的高能增塑剂进行了比较。