Design and density functional theoretical study of three novel pyrazine-based high-energy density compounds

2011 ◽  
Vol 963 (1) ◽  
pp. 221-226 ◽  
Author(s):  
Wei-Peng Lai ◽  
Peng Lian ◽  
Tao Yu ◽  
Hai-Bo Chang ◽  
Yong-Qiang Xue
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
Theoretical Study ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Compounds

scholarly journals Theoretical Study for High Energy Density Compounds from Cyclophosphazene

10.5772/36062 ◽  
2012 ◽  
Author(s):  
Kun Wang ◽  
Jian-Guo Zhang ◽  
Hui-Hui Zheng ◽  
Hui-Sheng Huang ◽  
Tong-Lai Zhang
Keyword(s):  
Energy Density ◽  
Theoretical Study ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Compounds

Design and theoretical study of 15 novel high energy density compounds

2014 ◽  
Vol 20 (11) ◽  
Author(s):  
Wei-peng Lai ◽  
Peng Lian ◽  
Ying-zhe Liu ◽  
Tao Yu ◽  
Wei-liang Zhu ◽  
...  
Keyword(s):  
Energy Density ◽  
Theoretical Study ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Compounds

A THEORETICAL STUDY ON THE INFRARED SPECTRA, THERMODYNAMIC FUNCTIONS, AND DETONATION PARAMETERS FOR THE –CN, –NC, –NNO2 and –ONO2 DERIVATIVES OF HNS

2013 ◽  
Vol 12 (01) ◽  
pp. 1250095
Author(s):  
GUI-XIANG WANG ◽  
XUE-DONG GONG ◽  
YAN LIU ◽  
HE-MING XIAO
Keyword(s):  
Thermodynamic Functions ◽  
Density Functional ◽  
Theoretical Study ◽  
Vibrational Analysis ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Properties ◽  
Functional Theory ◽  
High Energy Density Compounds ◽  
Derivatives Of

The cyano (–CN), isocyano (–NC), nitramine (–NNO2), and nitrate (–ONO2) derivatives of HNS has been studied in this work at the B3LYP/6-31G* level of density functional theory. Their IR spectra were predicted and assigned by vibrational analysis. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic functions were evaluated. It is found that the thermodynamic functions linearly increase with the number of – CN , – NC , – NNO2 , and – ONO2 groups, as well as the temperature. The contribution of various substitutents to the thermodynamic functions has the order of – ONO2 > –NNO2 > –NC > –CN . Detonation properties were evaluated using the modified Kamlet–Jacobs equations based on the calculated densities and heats of formation. Compared with the commonly used explosives (RDX and HMX), 3,3′,5-trinitramine-2,2′,4,4′,6,6′-Hexanitrostilbene, 3,3′,5,5′-tetranitramine-2,2′, 4,4′,6,6′-Hexanitrostilbene, 3,3′,5-trinitrate-2,2′,4,4′,6,6′-Hexanitrostilbene, and 3,3′,5,5′-tetranitrate-2,2′, 4,4′,6,6′-Hexanitrostilbene have better detonation performance and may be potential candidates of high energy density compounds.

High-nitrogen nitrotetrazole substituted tetrazole 3-N-oxides as potential high energy density compounds

2018 ◽  
Vol 96 (5) ◽  
pp. 459-465
Author(s):  
Qiong Wu ◽  
Qidi Li ◽  
Kai Li ◽  
Hang Li ◽  
Bo Kou ◽  
...  
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
High Energy ◽  
Heat Of Formation ◽  
High Energy Density ◽  
Lower Sensitivity ◽  
Detonation Pressure ◽  
Oxygen Balance ◽  
High Nitrogen ◽  
High Energy Density Compounds

In this work, two series of novel high-nitrogen tetrazole 3-N-oxides substituted by different nitrotetrazoles were designed, and their structure and properties were investigated by using the density functional theory (DFT) method. The results shown that though there are only one to two energetic substituents in the structure, because of the high nitrogen content, ideal oxygen balance, and the big conjugated structure, all eight designed compounds not only have high heat of formation (655.4–845.6 kJ/mol), high density (1.83–1.93 g/cm3), and high detonation performance (detonation velocity: 9.06–9.50 km/s; detonation pressure: 36.7–41.8 GPa), but also possess reduced impact sensitivity (23–98 cm). Fully analyzing the energy and sensitivity, A1 and A4 have higher energy and lower sensitivity than one famous high energy compound 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), and A3, B1, and B4 have comparable overall performance with HMX, showing that these five designed compounds may be considered as the potential high energy density compounds. In addition, the introduction of one extra nitro group into the tetrazole 3-N-oxide could not improve the combination property generally.

High-pressure new phase of AgN3

2021 ◽  
pp. 2150386
Author(s):  
Shifeng Niu ◽  
Ran Liu ◽  
Xuhan Shi ◽  
Zhen Yao ◽  
Bingbing Liu ◽  
...  
Keyword(s):  
High Pressure ◽  
Energy Density ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Properties ◽  
Ambient Conditions ◽  
Structure Search ◽  
Enthalpy Difference ◽  
High Energy Density Material

The structural evolutionary behaviors of AgN3 have been studied by using the particle swarm optimization structure search method combined with the density functional theory. One stable high-pressure metal polymeric phase with the [Formula: see text] space group is suggested. The enthalpy difference analysis indicates that the Ibam-AgN3 phase will transfer to the I4/mcm-AgN3 phase at 4.7 GPa and then to the [Formula: see text]-AgN3 phase at 24 GPa. The [Formula: see text]-AgN3 structure is composed of armchair–antiarmchair N-chain, in which all the N atoms are sp2 hybridization. The inherent stability of the armchair–antiarmchair chain and the anion–cation interaction between the N-chain and Ag atom induce a high stability of the [Formula: see text]-AgN3 phase, which can be captured at ambient conditions and hold its stable structure up to 1400 K. The exhibited high energy density (1.88 KJ/g) and prominent detonation properties ([Formula: see text] Km/s; [Formula: see text] GPa) of the [Formula: see text]-AgN3 phase make it a potentially high energy density material.

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