Faculty of Chemistry and Chemical Engineering, Malek Ashtar University of Technology, Tehran, Iran.
J Mol Model. 2023 Mar 2;29(3):82. doi: 10.1007/s00894-023-05480-0.
Nowadays, propulsion materials are receiving increased attention as an important component in electric motors. So, awareness of their chemical reactivity and geometric and electronic structures can help to make materials with higher quality and efficiency. In this study, we have proposed novel glycidyl nitrate copolymers (GNCOPs) and meta-substituted derivatives as propulsion materials.
Based on density functional theory (DFT) method, chemical reactivity indices have been calculated for predicting their behavior in burning process.
Adding functional groups changes reactivity of the GNCOP compound, especially, in the -CN functional group, chemical potential, chemical hardness, and electrophilicity change -0.374, +0.007, and +1.342eV, respectively. In addition, these compounds have dual properties in interaction with oxygen molecule. Optoelectronic study in time-dependent DFT framework shows that there are three peaks with significant excitations.
In conclusion, adding functional group into the GNCOPs can introduce new materials with high energetic properties.
如今，推进剂材料作为电动机的重要组成部分，受到了越来越多的关注。因此，了解其化学活性以及几何和电子结构，可以帮助制造出更高质量和效率的材料。在这项研究中，我们提出了新型的缩水甘油硝酸盐共聚物（GNCOPs）和间位取代衍生物作为推进剂材料。
基于密度泛函理论（DFT）方法，计算了化学反应性指数，以预测它们在燃烧过程中的行为。
添加官能团会改变 GNCOP 化合物的反应性，特别是在 -CN 官能团中，化学势、化学硬度和电亲性分别变化了-0.374、+0.007 和+1.342eV。此外，这些化合物与氧分子相互作用时具有双重性质。在含时密度泛函理论框架下的光电研究表明，存在三个具有显著激发的峰。
总之，在 GNCOPs 中添加官能团可以引入具有高能性质的新材料。
