Tsyshevsky Roman V, Sharia Onise, Kuklja Maija M
MSE Department, University of Maryland, College Park, MD 20742, USA.
Molecules. 2016 Feb 19;21(2):236. doi: 10.3390/molecules21020236.
This review presents a concept, which assumes that thermal decomposition processes play a major role in defining the sensitivity of organic energetic materials to detonation initiation. As a science and engineering community we are still far away from having a comprehensive molecular detonation initiation theory in a widely agreed upon form. However, recent advances in experimental and theoretical methods allow for a constructive and rigorous approach to design and test the theory or at least some of its fundamental building blocks. In this review, we analyzed a set of select experimental and theoretical articles, which were augmented by our own first principles modeling and simulations, to reveal new trends in energetic materials and to refine known existing correlations between their structures, properties, and functions. Our consideration is intentionally limited to the processes of thermally stimulated chemical reactions at the earliest stage of decomposition of molecules and materials containing defects.
本综述提出了一个概念，该概念假定热分解过程在确定有机含能材料对爆轰起爆的敏感度方面起主要作用。作为一个科学和工程领域的团体，我们距离拥有一个被广泛认可的全面的分子爆轰起爆理论仍有很大差距。然而，实验和理论方法的最新进展使得能够以一种建设性和严谨的方式来设计和测试该理论，或者至少是其一些基本组成部分。在本综述中，我们分析了一组精选的实验和理论文章，并通过我们自己的第一性原理建模和模拟进行补充，以揭示含能材料的新趋势，并完善它们的结构、性质和功能之间已知的现有关联。我们的考虑有意局限于分子和含有缺陷的材料分解最早阶段的热激发化学反应过程。
