Affiliation:
1. Institute of Intelligent Manufacturing Technology, Shenzhen Polytechnic, Shenzhen 518055, China
2. Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China
3. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China
Abstract
The initial response of PETN under the coupling of preheating, impact and defects was simulated by Multiscale Shock Technique (MSST) method and molecular dynamics. The temperature change of PETN during impact compression can be divided into three stages: (1) the elastoplastic change of the system caused by initial compression; (2) part of PETN decomposes and releases energy to raise temperature; (3) a secondary chemical reaction occurs, resulting in rapid temperature rise. Under the given conditions, a higher initial preheating temperature will lead to faster decomposition of PETN; The existence of defects will accelerate the decomposition of PETN molecules; Coupling the highest preheating temperature with defects will lead to the fastest decomposition of PETN molecules, while in the defect-free PETN system with a preheating temperature of 300 K, the decomposition of PETN molecules is the slowest. For the case of Us = 8 km·s−1, the effect of defects on the initial PETN reaction is greater than the initial preheating temperature; When the impact velocity is greater than 9 km·s−1, the impact velocity is an important factor affecting the decomposition of PETN molecules. For Us = 10 km·s−1, NO2 is the main initial product in the defective PETN crystal, while in the perfect PETN crystal, it is the combination of NO2 and HONO. The chemical reaction kinetics analysis shows that the preheating temperature and defects will accelerate the decomposition of PETN. The higher the preheating temperature, the faster the decomposition of PETN. For the case of Us = 7 km·s−1, 8 km·s−1 and 9 km·s−1, the existence of defects will increase the decomposition rate by more than 50% regardless of the initial preheating temperature. In the case of Us = 10 km·s−1, the improvement of decomposition rate by defects is not as significant as the initial preheating temperature.
Subject
Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science
Reference41 articles.
1. Role of molecular disorder on the reactivity of RDX;Sakano;J. Phys. Chem.,2018
2. Charge-transfer exciton trapping at vacancies in molecular crystals: Photoconductivity quenching, optical damage and detonation;Munn;Macromol. Symp.,2004
3. Shock initiation of energetic materials at different initial temperatures (Review);Urtiew;Combust. Explos. Shock Waves,2005
4. Coupling effect of shock, heat, and defect on the decay of energetic materials: A case of reactive molecular dynamics simulations on 1,3,5-Trinitro-1,3,5-triazinane;Deng;J. Phys. Chem.,2018
5. Decomposition of γ-cyclotrimethylene trinitramine (γ-RDX): Relevance for shock wave initiation;Dreger;J. Phys. Chem.,2012
Cited by
1 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献