Theoretical Studies And Prediction Of Detonation Parameters And Safety Of Energetic Compounds

In order to easily calculate the detonation parameters, mechanical sensitivity and shocksensitivity of energetic compounds, reduce testing costs experiment, provide an importanttheoretical guidance for the design/synthesis of energetic compounds, and promote thedevelopment of energetic compounds in the field of engineering practice, we mainly do thefive parts of the following tasks:(1) The relevant literature of domestic and foreign was reviewed, and screened availablecurrent calculation methods of detonation parameters, density and heat generation. Aftercomprehensive comparison, we chose relatively simple and accurate methods of calculation.We write software of detonation parameters with Visual C++. After entering the data, wecould be quickly calculated detonation parameters of energetic compounds.(2) The influential group of the impact sensitivity of energetic compounds Were studied,summarized10kinds of molecular groups which affect the impact sensitivity of energeticcompounds through carefully investigation of previous studies. Selected molecular groupsand atoms as molecular structural descriptors, via the application of multivariate linearregression (MLR), the prediction model for the logarithmic values of the103kind’s energeticcompounds materials’ impact sensitivity was established, and the correlation coefficientreached0.963. The mean absolute percent error (MAPE) of the training samples’ predictivevalues was6.464%and the root mean square error (RMS) was0.289. We utilized6samplesto examine the model. The results revealed that, the MAPE of the test samples was5.909%and the RMS was0.369.(3) The oxygen coefficient (A) between the impact sensitivity was found that has a highcorrelation. this work selects oxygen quotient, symmetry, carboxyl group (-COOR), oxygen heterocycles, benzene ring, α-H, α-OH, α-CH, nitro group (-NO2), amino group (-NH2), etc. asmolecular structural descriptors, and employs multiple linear regression (MLR) to calculatethe Log Koc(lnh50) of impact sensitivity of123kinds energetic compounds, with thecorrelation coefficient of the model being0.966. Randomly selected10test samples are usedto examine the model, showing that the root mean square error (RMS) was14.957cm and themean absolute percentage error (MAPE) was13.372%. Oxygen coefficient (A) and lnh50possess a good exponential relationship (R=0.845).(4) Energetic compounds are optimized to obtain their molecular geometries andelectronic structures at the DFT-B3LYP/6-31G*level with Guassian09. The relationshipbetween the static theoretical indexes (the bond length of-NO2, the bond length of N-O, thebond angle of O-N-O, the net charge of-NO2and the net charge of-XNO2) and shockinitiation pressure are studied. The results reveal that, there is a higher correlation between thestatic theoretical indexes and shock initiation pressure of nitro energetic compounds,-NH2ofnitro energetic compounds has insensitive effect, the bond strength order of X-NO2is asfollows: C-NO2> N-NO2> O-NO2, there are consistent with experimental facts.(5) Factors of the shock sensitivity of energetic compounds were studied, selectedsymmetry, oxygen content, benzene ring, α-H, amino group (-NH2), α-CH, nitro group(C-NO2, N-NO2, O-NO2), heterocyclic and so on. According to10kinds of moleculardescriptors, the model for the16kinds of nitro energetic compounds’ shock sensitivity isestablished. The results reveal that, correlation coefficient of the model of the macroscopicmolecular descriptors is0.976; Root mean square error (RMS) and the mean absolutepercentage error (MAPE) of prediction are respective3.479Kbar and12.754%.In the early molecular of energetic compounds design, the models of the macroscopicmolecular descriptors can weigh the molecular structure and predict shock sensitivityconveniently.