Theoretical studies on the crystal structure, thermodynamic properties, detonation performance and thermal stability of cage-tetranitrotetraazabicyclooctane as a novel high energy density compound

2012 ◽  
Vol 19 (1) ◽  
pp. 57-64 ◽  
Author(s):  
Guo-zheng Zhao ◽  
Ming Lu
Keyword(s):  
Crystal Structure ◽  
Thermal Stability ◽  
Energy Density ◽  
Thermodynamic Properties ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Performance ◽  
Theoretical Studies ◽  
High Energy Density Compound ◽  
Thermal Stability Of

Intermolecular interactions, thermodynamic properties, crystal structure, and detonation performance of CL-20/TEX cocrystal explosive

2015 ◽  
Vol 93 (6) ◽  
pp. 632-638 ◽  
Author(s):  
Peng-Yuan Chen ◽  
Lin Zhang ◽  
Shun-Guan Zhu ◽  
Guang-Bin Cheng
Keyword(s):  
Crystal Structure ◽  
Thermodynamic Properties ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Performance ◽  
Dispersion Force ◽  
Cell Parameters ◽  
Crystal Density

Density functional theory calculation was performed to investigate the intermolecular interactions, thermodynamic properties, crystal structure, and detonation performance of CL-20 (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane)/TEX (4,10-dinitro-2,6,8,12-tetraoxa-4,10-diaza-tetracyclododecane) cocrystal explosive. The results of natural bond orbital (NBO) and atoms in molecules analysis show that unconventional CH···O type hydrogen bonds and dispersion force are the main driving forces for the cocrystal formation. Monte Carlo simulation was employed to predict the crystal structure of the CL-20/TEX cocrystal. The cocrystal is most likely to crystallize in a monoclinic system (space group C2/C), with cell parameters a = 40.62 Å, b = 7.35 Å, c = 41.36 Å, and β = 157.38°. Based on crystal density, chemical energy, and heat of formations, detonation performance was calculated using Kamlet–Jacobs formulas. Detonation velocity and pressure of the CL-20/TEX cocrystal are higher than those of TEX but a litter lower than those of CL-20. Bond dissociation energy analysis shows that the cocrystal is thermal stable and meets the requirement of high energy density materials.

scholarly journals Structure Evolution and Thermal Stability of High-Energy- Density Li-Ion Battery Cathode Li2VO2F

2017 ◽  
Vol 164 (7) ◽  
pp. A1552-A1558 ◽  
Author(s):  
Xiaoya Wang ◽  
Yiqing Huang ◽  
Dongsheng Ji ◽  
Fredrick Omenya ◽  
Khim Karki ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
Structure Evolution ◽  
Li Ion Battery ◽  
Li Ion ◽  
Thermal Stability Of

Slow surface diffusion on Cu substrates in Li metal batteries

2021 ◽  
Author(s):  
Ingeborg Treu Røe ◽  
Sondre K. Schnell
Keyword(s):  
Crystal Structure ◽  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
Lithium Metal ◽  
Metal Anode ◽  
Lithium Metal Batteries ◽  
Lithium Metal Anode ◽  
Slow Surface ◽  
Cu Substrates

Dendrite growth on the lithium metal anode still obstructs a widespread commercialization of high energy density lithium metal batteries. In this work, we investigate how the crystal structure of the...

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