CAJ | 학술논문

为便捷预测CaHbNcOd类硝基含能材料撞击感度，选取10类撞击感度影响基团与各原子作为分子结构描述符，对103个硝基含能材料撞击感度对数值(lnh 50)进行多元线性回归(MLR)，建立预测模型，并进行检验和比对。同时，采用该模型分析了原子及基团对撞击感度的影响，并对熔铸载体进行了预测。结果表明：单位质量氧比碳、氢、氮原子含量对撞击感度的影响大，硝基(-NO 2)、α-CH使h 50降低，氨基(-NH 2)具有钝感效果。预测新型熔铸载体TNP的撞击感度与TNAZ相当，DNP、DNMT更有潜力作为新型熔铸载体。
위편첩예측CaHbNcOd류초기함능재료당격감도，선취10류당격감도영향기단여각원자작위분자결구묘술부，대103개초기함능재료당격감도대수치(lnh 50)진행다원선성회귀(MLR)，건립예측모형，병진행검험화비대。동시，채용해모형분석료원자급기단대당격감도적영향，병대용주재체진행료예측。결과표명：단위질량양비탄、경、담원자함량대당격감도적영향대，초기(-NO 2)、α-CH사h 50강저，안기(-NH 2)구유둔감효과。예측신형용주재체TNP적당격감도여TNAZ상당，DNP、DNMT경유잠력작위신형용주재체。
In order to predict the impact sensitivity of nitro energetic materials conveniently, 10 kinds of molecular groups affecting the impact sensitivity and atoms were selected as molecular structural descriptors,via the application of multivariate linear regression (MLR), the prediction model for the logarithmic values of 103 kinds nitro energetic materials’ impact sensitivity was established, and was verified and compared to other methods. Meanwhile, the influence of molecular groups and atoms on impact sensitivity was analyzed by the model, and the impact sensitivity of novel cast explosives were predicted. The results illustrated that compared with the content of carbon, hydrogen and nitrogen atom, the oxygen atom content has relative greater influence on the impact sensitivity, -NO2,α-CH will cause the decline ofh50, and -NH2 can reduce the impact sensitivity of the energetic materials. According to the prediction results, the impact sensitivity of novel cast explosive TNP was similar to that of TNAZ, and DNP, DNMT should be used as cast explosive in the future.