Ming-Ran Du, Yan Huang, Chang-Yu Chen, Tian-De Xuan, Wei-Wei Li, Liang Yuan, Bing-Xu Zheng
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Formulation design and performance study of titanium hydride high-power emulsion explosive based on zero oxygen balance
Context
In order to obtain environmentally friendly emulsion explosives formulations with higher power, based on zero oxygen balance, formulations of titanium hydride (TiH2)—high-power emulsion explosives were optimally designed. The results show that the zero oxygen balance formulation produces almost no toxic and harmful gases. The detonation temperature and detonation heat are increased. And the detonation volume decreases along with the increase in the content of TiH2. Zero oxygen balance formulation can effectively enhance the explosive power of TiH2-type high-power emulsion explosives compared to traditional formulations while improving its environmental friendliness and safety. This paper provides a basis for further development of the optimal brisance and environmentally friendly explosive formulations.
Methods
The principle of zero oxygen balance was applied to theoretically design the formulations of titanium hydride (TiH2)—high-power emulsion explosives. To find a zero-oxygen balanced formulation with the best detonation performance, Hess’s Law and Cast’s Law were used to calculate the detonation parameters such as detonation heat and detonation temperature. Also, the B-W method was used to anticipate the detonation products
期刊介绍：
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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