TY - JOUR
T1 - Chemical reaction mechanisms and models of energetic materials
T2 - A perspective
AU - Meng, Li
AU - Song, Qing guan
AU - Yao, Chuang
AU - Zhang, Lei
AU - Pang, Si ping
N1 - Publisher Copyright:
© 2024 The Authors
PY - 2024
Y1 - 2024
N2 - Energetic materials (EMs) are a kind of metastable functional materials with certain potential barriers, overcoming which can quickly release the energy stored in EMs. A thorough understanding of reaction mechanisms and accurate quantification of reaction rates are fundamental issues for optimizing energy output, ensuring hazard mitigation, and assessing the safety levels of EMs. This perspective provides an overview of research progress in chemical reaction mechanisms and models, with a particular emphasis on organic EMs and reactive metals. Organic EMs are mainly composed of carbon, hydrogen, nitrogen, and oxygen elements, enabling supersonic and self-sustaining detonation reactions capable of significant energy output. The incorporation of reactive metals like aluminum, magnesium, and boron has been recently found to augment the combustion heat and explosion temperature of EM formulations, sparking heightened research interest. This perspective first presents both EMs’ reaction mechanisms revealed via multiscale simulations and experimental methods, including thermal decomposition, shock initiation, and post combustion. Then, quantitatively characterized expressions of the physical models derived from the revealed mechanisms, including mathematical expressions like elementary and phenomenological reaction kinetic models, and emerging data-driven machine learning models, are reviewed. Finally, the view of the application, existing problems, and further development directions are outlined.
AB - Energetic materials (EMs) are a kind of metastable functional materials with certain potential barriers, overcoming which can quickly release the energy stored in EMs. A thorough understanding of reaction mechanisms and accurate quantification of reaction rates are fundamental issues for optimizing energy output, ensuring hazard mitigation, and assessing the safety levels of EMs. This perspective provides an overview of research progress in chemical reaction mechanisms and models, with a particular emphasis on organic EMs and reactive metals. Organic EMs are mainly composed of carbon, hydrogen, nitrogen, and oxygen elements, enabling supersonic and self-sustaining detonation reactions capable of significant energy output. The incorporation of reactive metals like aluminum, magnesium, and boron has been recently found to augment the combustion heat and explosion temperature of EM formulations, sparking heightened research interest. This perspective first presents both EMs’ reaction mechanisms revealed via multiscale simulations and experimental methods, including thermal decomposition, shock initiation, and post combustion. Then, quantitatively characterized expressions of the physical models derived from the revealed mechanisms, including mathematical expressions like elementary and phenomenological reaction kinetic models, and emerging data-driven machine learning models, are reviewed. Finally, the view of the application, existing problems, and further development directions are outlined.
KW - Organic energetic material
KW - Reaction mechanism
KW - Reaction model
KW - Reactive metal
UR - http://www.scopus.com/inward/record.url?scp=85204022686&partnerID=8YFLogxK
U2 - 10.1016/j.enmf.2024.09.003
DO - 10.1016/j.enmf.2024.09.003
M3 - Review article
AN - SCOPUS:85204022686
SN - 2666-6472
JO - Energetic Materials Frontiers
JF - Energetic Materials Frontiers
ER -