title: Molecular Theory of Detonation Initiation: Insight from First Principles Modeling of the Decomposition Mechanisms of Organic Nitro Energetic Materials.
abstract: 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.
authors.affiliation: MSE Department, University of Maryland, College Park, MD 20742, USA. rtsyshev@umd.edu.
authors.forename: Roman V
authors.initials: RV
authors.lastname: Tsyshevsky
authors.affiliation: MSE Department, University of Maryland, College Park, MD 20742, USA. osharia@gmail.com.
authors.forename: Onise
authors.initials: O
authors.lastname: Sharia
authors.affiliation: MSE Department, University of Maryland, College Park, MD 20742, USA. mkukla@nsf.gov.
authors.forename: Maija M
authors.initials: MM
authors.lastname: Kuklja
mesh_terms: D053834:Explosive Agents / Q000737:chemistry*; D006358:Hot Temperature; D015394:Molecular Structure; D009578:Nitrobenzenes / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D053834:Explosive Agents; D009578:Nitrobenzenes
keywords: BNFF; DADNE; HMX; PETN; TATB; sensitivity