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利用从头算起法计算了硝酸丙酯分子结构,计算表明:NO2基最容易脱落。实验上利用多种光谱技术确定硝酸丙酯冲击点火延迟时间的方法是:先用谱仪确定硝酸丙酯冲击点火最早出现的中间产物,对于硝酸丙酯NO2辐射总是先出现;把单色谱仪调至NO2(463nm)波长处,并利用压力传感器测得冲击波到达样品的时间便可确定硝酸丙酯冲击点火延迟时间。这种方法比国内外常用光电二极管(峰值波长约在800nm)的方法更接近实际值。硝酸丙酯受冲击后,反应中间产物出现的时间不同,辐射强度也不同。在冲击波作用下出现的基团为NO2、O、C2、CH、CO、CO2、H2O等,而NO2基总是首先出现。采用理论和实验相结合的方法确定冲击点火延迟时间可明显减少实验量。
Using ab initio method to calculate the molecular structure of propyl nitrate, the calculation shows that: NO2 is most likely to fall off. Experimentally, using various spectroscopic techniques to determine the ignition delay time of propyl nitrate impacted the ignition delay time, the first step was to determine the first intermediate product of ignition impact of propyl nitrate by spectrometer, and the NO2 radiation of propyl nitrate always appeared first; Adjust to NO2 (463nm) wavelength, and the use of pressure sensors to measure the shock wave arrived at the sample time to determine the impact of propyl nitrate ignition delay time. This method is much closer to the actual value than the methods commonly used in photodiodes at home and abroad (the peak wavelength is about 800 nm). After the impact of propyl nitrate, the reaction of intermediate products appear in different time, radiation intensity is also different. Under the action of shock wave, the groups NO2, O, C2, CH, CO, CO2, H2O and so on, but the NO2 group always appears first. The combination of theory and experiment to determine the impact ignition delay time can significantly reduce the experimental amount.