一种推进剂分解机理的量子化学方法分析

Analysis on the Decomposition Mechanism of a Kind of Propellant by Quantum Chemistry Method

运用量子化学方法,优化计算得到了硝酸异丙酯的稳定几何构型,结合该构型对其静态性质进行了分析。使用两种不同的算法,分别计算了气相状态下硝酸异丙酯热分解和碱性环境下水解反应的路径及其活化能,并与实验值进行了对比。结果显示,量化方法能够比较准确地预测和计算分解路径,但对活化能的准确计算有待进一步研究。

Stable geometry of isopropyl nitrate, a kind of propellant, was obtained from energy optimization calculation by quantum chemistry method. The static property was analyzed on this basis. In the state of gas, the channels of pyrogenation and hydrolyzation in the alkalescent environment were calculated by using two methods for isopropyl nitrate, and the results were compared with those of experiments. It was proved that this method generally forecasted and calculated the channels of decomposition mechanism, but the exact calculation of activation energy needs further investigation.