火炸药学报2016，Vol.39Issue(5)：1-12,12.DOI:10.14077/j.issn.1007-7812.2016.05.001
含能材料物理化学性能理论预估研究进展
Research Progress in Theoretical Prediction of Physicochemical Properties for Energetic Materials
摘要
Abstract
Starting from the related achievements of recent development in the field of energetic materials, the main research direction in this field was discussed, and the latest achievements of theoretical prediction of the physicochemical properties of energetic materials were described in particular, mainly including quantum chemistry, molecular dynamics or semi empirical QSPR modeling approaches to predict the research progress in sensitivity, combustion and detonation performances, reaction activity, curing mechanism and mechanical properties of energetic materials.The main technical barriers existed at present were summarized, including the lack of complete and unified standard experimental database on performances of energetic materials, no commercial software with independent intellectual property rights to calculate the energetic material properties, and international commercial software with reliable predictors of physical and chemical properties of energetic materials is limited to the detonation performance and combustion performance. Literature research shows that China needs to further strengthen the research in this field, and finally build a comprehensive software platform that can evaluate the performance and security of energetic materials.With 90 references.关键词
含能材料/物理化学性能/理论计算/量子化学/分子模拟Key words
energetic material/physicochemical property/theoretical calculation/quantum ch emistry/molecular simulation分类
军事科技引用本文复制引用
严启龙,宋振伟,安亭,张晓宏,赵凤起..含能材料物理化学性能理论预估研究进展[J].火炸药学报,2016,39(5):1-12,12.基金项目
国家自然科学基金(No.21303133 （）
No.21473130) （）
