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.
Highlights
While detonation phenomena [1,2,3,4,5,6] were first observed a long time ago, a consistent microscale theory of detonation initiation does not yet exist [7,8]
C-nitro explosives, —to a carbon atom (R–C–NO2 ). This feature is often called a critical bond the increasing strength of which is correlated with the decreasing thermal sensitivity in a series PETN >
This review aimed at presenting a conceptual, first principles analysis of initiation of thermal decomposition reactions in several classes of organic nitro energetic crystals to instigate the development of the molecular theory of initiation of detonation
Summary
While detonation phenomena [1,2,3,4,5,6] were first observed a long time ago, a consistent microscale theory of detonation initiation does not yet exist [7,8]. Despite the relative maturity of the fields of shock wave physics [9,10] and chemistry of materials [11,12], detailed knowledge of the factors that govern the sensitivity of materials to the initiation of chemistry triggered by an external perturbation [13,14,15,16] has yet to be obtained, and fundamental understanding of underlying processes have yet to be established. These uncertainties hamper both the development of novel materials with tailored properties and advances of novel technologies to improve quality of life in modern society. The most notable among these attempts establish a connection between the material’s sensitivity and its electronic structure [17], the band gap dynamics [18,19,20,21], the energies of relevant electronic excitations [22,23], phonon interactions [24], the energy dissipation due to plastic
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
