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.

Theoretical Studies on an Energetic Material: Di-s-Tetrazine Derivatives

2014 ◽  
Vol 1058 ◽  
pp. 122-126 ◽  
Author(s):  
Hua Zhou ◽  
Zhong Liang Ma ◽  
Jia Hu Guo ◽  
Jian Long Wang
Keyword(s):  
Density Functional ◽  
Energetic Material ◽  
Dft Method ◽  
High Energy ◽  
Heat Of Formation ◽  
High Energy Density ◽  
Detonation Performance ◽  
Isodesmic Reaction ◽  
Functional Theory ◽  
Calculated Density

Computations by density functional theory (DFT) method were performed on a series of di-s-tetrazine derivatives with different substituents and linkages. The heat of formation (HOF) was predicted by designed isodesmic reaction. The results illustrated that introductions group –N3or –N=N– could augment the HOF extremely. The crystal structures were obtained by molecular mechanics methods with dreiding force field. Detonation performance was evaluated by using the Kamlet-Jacobs based on the calculated density and HOF. It was found that –ONO2, –NF2, –NH–NH– and –N=N– groups were effective to enhance the detonation performance of these derivatives. Seven compounds were screened as the potential candidates for high energy density materials.

Studies of the Electronic, Optical, and Thermodynamic Properties for Metal-Doped LiH Crystals by First Principle Calculations

2020 ◽  
Vol 75 (6) ◽  
pp. 575-586
Author(s):  
Li-Na Wu ◽  
Shao-Yi Wu ◽  
Fei-Hu Liu ◽  
Qing Zhang
Keyword(s):  
Thermodynamic Properties ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
High Energy ◽  
High Energy Density ◽  
First Principle ◽  
High Hydrogen ◽  
The Stability ◽  
Metal Doped

AbstractHydrogen as a clean and abundant energy source with high energy density is considered as a promising solution to future energy crisis, although storage of hydrogen is still challenging. Lithium hydride can be an alternative for hydrogen storage because of its small volume and high storage capacities, although this material is unsuitable as hydrogen reservoir because of its high dehydriding temperature. The density functional theory calculations based on the first principle are applied to study the physical properties of LiH without and with different metal M (M=Al, Fe, and Ru). The M-substituted systems exhibit lower dehydriding temperatures than the pure LiH, and Li1−xAlxH may be the most suitable candidate for hydrogen reservoir owing to the high hydrogen content and low dehydriding temperature. The stability and thermodynamic properties for hydrogen storage are discussed for these systems. The kinetics and the optical activity in the visible and infrared regions are enhanced by the metal dopants, characterized by the M impurity bands in the band gaps of the doped systems.

scholarly journals Combination High Energy with Stability: Polynitrogen Explosives N14 and N18

2018 ◽  
Author(s):  
Jifeng Chen ◽  
Yi Yu ◽  
Yuchuan Li ◽  
Siping Pang
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Performance ◽  
Functional Theory ◽  
Good Balance ◽  
Energy Gaps ◽  
High Energy Density Materials

Novel high energy density materials N14 (1,6-dihydro-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecazapyrene) and N18 (1,2,2a,3,4,4a,5,6,6a,7,8,8a,9,10,10a,11,12a-octadecazacoronene) were designed, and their structures, detonation performance and stabilities were calculated employing density functional theory (DFT). Calculations reveals that they have a good balance between high energy and stability. Their energy gaps between LUMO and HOMO are all lower than that of TATB, while their impact sensitivity h50% is estimated close to that of RDX. Concerning energy, detonation performance of the N14 (P = 43.6 GPa, D = 10040 m/s, Q = 2214 cal/g) and the N18 (P = 37.4 GPa, D = 9400 m/s, Q = 2114 cal/g) are comparable to CL-20.

scholarly journals Computational Investigation and Screening of High-Energy-Density Materials: Based on Nitrogen-Rich 1,2,4,5-tetrazine Energetic Derivatives

2021 ◽  
Author(s):  
Lian Zeng ◽  
Yuhe Jiang ◽  
Jinting Wu ◽  
Hongbo Li ◽  
Jianguo Zhang
Keyword(s):  
Enthalpy Of Formation ◽  
Density Functional ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Performance ◽  
Detonation Properties ◽  
Functional Theory ◽  
High Energy Density Materials ◽  
The Stability ◽  
The Enthalpy Of Formation

Abstract: In the present work, the geometric structures, the frontier molecular orbitals and the enthalpy of formation (HOF) of thirty six 1, 2, 4, 5-tetrazine derivatives (FTT) were systematically studied by using the B3LYP/6-311+G* method of density functional theory. Meanwhile, we also predicted the stability, detonation properties and thermodynamic properties of all FTT compounds. Results showed that all compounds have superior enthalpy of formation far exceeding that of common explosives RDX and HMX, ranging from 859kJ·mol-1-1532kJ·mol-1. In addition, the detonation performance (Q = 1426cal·g-1 -1804cal·g-1; P = 29.54GPa - 41.84GPa; D = 8.02km·s-1 - 9.53km·s-1), which is superior to TATB and TNT. It is also concluded that the introduction of coordination oxygen on the tetrazine ring can improve the HOF, density and detonation performance of the title compound, and -NH-NH- bridge and -NHNO2 group are also the perfect combination to increase these values. In view of stability, because of the fascinating performance of D3 (ρ =1.89g·cm-3; D = 9.38km·s-1; P = 40.13GPa)，E3(ρ = 1.87g·cm-3; D = 9.19km·s-1; P = 38.35GPa), F1 (ρ = 1.87g·cm-3; D = 9.42km·s-1; P = 40.23GPa) and F3 (ρ= 1.92g·cm-3; D = 9.53km·s-1; P = 41.84GPa), makes them very attractive to be chosen as HEDMs.

Theoretical studies on vibrational spectra, thermodynamic properties, and detonation properties for 1,2,4,5-tetrazine derivatives

2013 ◽  
Vol 91 (8) ◽  
pp. 662-670 ◽  
Author(s):  
Xiao-Hong Li ◽  
Rui-Zhou Zhang ◽  
Xian-Zhou Zhang
Keyword(s):  
Thermodynamic Properties ◽  
Infrared Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
High Energy ◽  
Molecular Structures ◽  
High Energy Density ◽  
Isodesmic Reaction ◽  
Detonation Properties ◽  
Potential Candidate

A density functional theory calculation was performed to study the molecular structures, heats of formation (HOFs), infrared spectra, detonation properties, and thermodynamic properties for five 1,2,4,5-tetrazine derivatives. Based on the full optimized molecular structures at the B3LYP/6-311++G** level, the assigned infrared spectra of the studied compounds were obtained. The isodesmic reaction method was employed to calculate the HOFs of the derivatives. The detonation velocities and pressures were also evaluated by using Kamlet−Jacobs equations with the calculated densities and condensed HOFs. The result shows that 3,6-diazido-1,2,4,5- tetrazine may be a potential candidate of high-energy density materials (HEDMs). Natural bond orbital analysis indicated that the title compounds all have higher bond dissociation energies when compared with 1,3,5,7-tetranitro-1,3,5,7-tetrazocane and 1,3,5-trinitro-1,3,5-triazinane. The results may provide basis information for the molecular design of new HEDMs.

Crystal structure of 3-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole

2021 ◽  
pp. 1-5
Author(s):  
A. O. Dmitrienko ◽  
A. A. Konnov ◽  
M. S. Klenov
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Density Functional ◽  
Molecular Conformation ◽  
High Energy ◽  
High Energy Density ◽  
Functional Theory ◽  
Step Density ◽  
High Energy Density Material ◽  
Intramolecular Hydrogen

The crystal structure of a novel high-energy density material 3-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole C5HN9O8 was determined and refined using laboratory powder diffraction data. The diffraction data and database analysis were insufficient to distinguish two candidate structures from the solution step. Density functional theory with periodic boundary conditions optimizations were used to choose the correct one. 3-[(3,4-Dinitro1H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole crystallizes in space group Pbca with a = 8.3104(2) Å, b = 14.2198(5) Å, c = 19.4264(7) Å, V = 2295.66(14) Å3. The molecular conformation contains a weak intramolecular hydrogen bond C–H⋯O–N, and the structure is dominated by weak O⋯π and O⋯O contacts.

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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