ABSTRACT

Recent studies with the new program RoseBoom© claim it can predict reliable detonation parameters only based on the structural formula, without the need of a heat of formation or density obtained using a different method. In this study, it was investigated how big the impact on the calculated detonation parameters is, when one uses the density and heat of formation predicted by RoseBoom2.2© vs. densities and the heat of formations published with the corresponding molecules. A range of traditionally used models in terms of the sensitivity to the accuracy to the input values is tested. Furthermore, it proofs the need to agree on one software for predicting the performance of energetic materials, starting with the input of values of energetic materials. Additionally, it puts further trust into the predictions by RoseBoom© and raises awareness of the uncertainty of published performance values.

摘要

最近对新程序 RoseBoom© 的研究声称它可以仅根据结构式预测可靠的爆轰参数，而不需要使用不同方法获得的生成热或密度。在这项研究中，研究了当使用 RoseBoom2.2© 预测的密度和生成热与相应分子发布的密度和生成热时，对计算出的爆轰参数的影响有多大。就对输入值准确性的敏感性而言，测试了一系列传统上使用的模型。此外，它证明需要就一种预测含能材料性能的软件达成一致，从输入含能材料的值开始。此外，