scholarly journals Designing and looking for novel cage compounds based on bicyclo-HMX as high energy density compounds

RSC Advances ◽  
2018 ◽  
Vol 8 (1) ◽  
pp. 44-52 ◽  
Author(s):  
Yong Pan ◽  
Weihua Zhu
Keyword(s):  
Thermal Stability ◽  
Energy Density ◽  
Electronic Structures ◽  
High Energy ◽  
Impact Sensitivity ◽  
High Energy Density ◽  
Cage Compounds ◽  
Energetic Properties ◽  
High Energy Density Compounds

We designed four cage compounds by introducing intramolecular linkages into the bicyclo-HMX framework. Their molecular and electronic structures, energetic properties, thermal stability, and impact sensitivity were evaluated using DFT.

3,4,5-Trinitro-1-(nitromethyl)-1H-pyrazole (TNNMP): a perchlorate free high energy density oxidizer with high thermal stability

2017 ◽  
Vol 5 (21) ◽  
pp. 10437-10441 ◽  
Author(s):  
Dheeraj Kumar ◽  
Gregory H. Imler ◽  
Damon A. Parrish ◽  
Jean'ne M. Shreeve
Keyword(s):  
Thermal Stability ◽  
Energy Density ◽  
High Energy ◽  
High Thermal Stability ◽  
High Energy Density ◽  
Oxygen Balance ◽  
Excellent Thermal Stability ◽  
Energetic Properties

A rare high energy density oxidizer with excellent thermal stability along with good oxygen balance and energetic properties was synthesized and fully characterized.

Molecular design on a new family of azaoxaadamantane cage compounds as potential high-energy density compounds

2019 ◽  
Vol 97 (2) ◽  
pp. 86-93 ◽  
Author(s):  
Yong Pan ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
Parent Compound ◽  
High Energy ◽  
High Energy Density ◽  
Lower Sensitivity ◽  
Detonation Properties ◽  
Detonation Pressure ◽  
Cage Compounds ◽  
New Family

A new family of azaoxaadamantane cage compounds were firstly designed by introducing the oxygen atom into hexanitrohexaazaoxaadmantane (HNHAA) to replace the N–NO2 group. Their properties including heats of formation (HOFs), detonation properties, strain energies, thermal stability, and sensitivity were extensively studied by using density functional theory. All of the title compounds exhibit surprisingly high density (ρ > 2.01 g/cm3) and excellent detonation properties (detonation velocity (D) > 9.29 km/s and detonation pressure (P) > 40.80 GPa). In particular, B (4,8,9,10-tetraazadioxaadamantane) and C (6,8,9,10-tetraazadioxaadamantane) have a remarkably high D and P values (9.70 km/s and 44.45 GPa, respectively), which are higher than that of HNHAA or CL-20. All of the title compound have higher thermal stability and lower sensitivity (h50 > 19.58 cm) compared with the parent compound HNHAA. Three triazatrioxaadamantane cage compounds, D (6,8,9-triazatrioxaadamantane), E (6,8,10-triazatrioxaadamantane), and F (8,9,10-triazatrioxaadamantane), are expected to be relatively insensitive explosives. All of the title compounds exhibit a combination of high denotation properties, good thermal stability, and low insensitivity.

Looking for high energy density compounds among polynitraminecubanes

2012 ◽  
Vol 19 (2) ◽  
pp. 571-580 ◽  
Author(s):  
Wei-Jie Chi ◽  
Lu-Lin Li ◽  
Bu-Tong Li ◽  
Hai-Shun Wu
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Compounds
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