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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Rational design, synthesis and evaluation of new azido-ester structures as green energetic plasticizers
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Rational design, synthesis and evaluation of new azido-ester structures as green energetic plasticizers

机译：新的Azido酯结构作为绿色能量增塑剂的合理设计，合成和评价

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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.
机译：计算机辅助分子设计（CAMD）是化学结构之前，他们的实验合成的理论评估一个众所周知的工具。在这项研究中，我们用这种方法来考虑的化学结构的重要标准，作为一个充满活力的叠氮粘合剂的充满活力的增塑剂。新叠氮基酯结构的数量最初设计，以及它们的物理化学和充满活力的特性通过分子动力学模拟和基于机器学习的方法通过理论计算确定。考虑几个标准之间的平衡，两个这样的理论化学结构（包括GTAA（甘油基三（叠氮基））和TEGBAA（三甘醇二（叠氮基）））然后选择，合成和表征。的实验和理论结果来评估这些新的叠氮基酯增塑剂的物理化学性质的比较表明这两种方法之间的可接受协定。最后，相容性和对缩水甘油基叠氮聚合物（GAP）的流变学性能和​​热性能这两个新的叠氮基酯增塑剂的效率使用流变进行了调查和DSC分析，并与一些常见高能增塑剂相比较。结果证实，这两个新的叠氮基酯是适当的增塑剂GAP，因为他们表现出比同类增塑剂更高的安全性，除了真正的性能。

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