Prediction of Impact Sensitivity of Energetic Molecules

초록

Predicting sensitivity of energetic molecules is an important process in designing novel high energy density materials (HEDM). Among various aspects of sensitivity, impact sensitivity is closely related to many accidents in working places. Experimentally, the impact sensitivity is measures by drop weight impact test, where a height of 50% probability in causing an explosion (H50%) was measured. In this work, we performed extensive QSPR studies on prediction of impact sensitivity of 234 molecules using the van der Waals based MSEP method. Here, logarithmic impact sensitivity, log(H50%) was used in the regression because this value can represent the nature of impact sensitivity of molecules. We compared our QSPR results with those published using neural network (NN) results.