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The bond breaking of energetic materials under the action of temperature and pressure has always been a key step in understanding the explosive mechanism of energetic materials. In this work, we use the mean square shift of atoms and the theoretical bond breaking position of chemical bonds to give the bond breaking temperature of each chemical bond of insensitive high-energy energetic materials, 1,1-diamino-2,2-dinitroethylene (α-FOX-7) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), at 0 and 30 GPa. The calculation results show that the bond breaking sequence of α-FOX-7 and TATB in the selected pressure range is N–H, N–O, C–NO2, and C–NH2. At the same time, the difference in the sensitivity between α-FOX-7 and TATB was discussed through the analysis of partial chemical bond breaking temperature. [ABSTRACT FROM AUTHOR] more...

Context and results : In this paper, the crystal structure, electronic, optical, and mechanical properties of SrVO3 have been systematically studied by first-principles calculation. The results show that the calculated lattice parameters are in good agreement with the experimental values of X-ray diffraction. The density of states is described in detail in this paper. By analyzing the crystal structure and electronic properties of SrVO3, the magnetic properties of SrVO3 are obtained from the one unpaired electrons of V and the exchange interaction between two V ions. At the same time, a detailed analysis of the optical properties of SrVO3 was conducted, and it was found that it is transparent in the visible light range. Finally, the mechanical properties of SrVO3 are calculated, which can provide some references for future research. Computational method: In this paper, a first-principles method based on density functional theory (DFT) is reported for PBE-GGA analysis using the plane wave-pseudo potential method in a quantum concentrate packet, U value of 7 eV to V-d and a U value of 2 eV to O-p, Grimme correction by DFT-D method. The k points in the Brillouin region are set to 4 × 4 × 4. The energy convergence criterion for self-consistent field calculation is set at 5.0 × 10−6 eV/atom, and the cutoff energy is 1170 eV. In this paper, the force acting on each atom is not more than 0.01 eV/Å, the maximum stress is not more than 0.02GPa, and the maximum atomic displacement is 5 × 10−4 Å. [ABSTRACT FROM AUTHOR] more...

A Mn‐electrocatalytic ring‐opening azidation of tert‐cyclobutanols has been developed. The regioselective method is applicable for the azidation of a diverse array of cyclobutanols to provide practical γ‐azido ketones in 23–91% yields under chemical oxidants‐free reaction conditions. Detailed mechanistic studies suggest the process of Mn‐mediated alkoxy radical generation followed by β‐scission to form carbon‐centered radical species is possibly involved in this transformation. [ABSTRACT FROM AUTHOR] more...

This article uses first principles to study a single molecular phase of N2O4. The structural, electronic, and vibrational properties of N2O4 under high pressure are calculated. The a‐axis and c‐axis compressibilities are basically the same. The bandgap of N2O4 decreases as the pressure increases; this is because under the action of pressure, the delocalized electrons in the system increase, so the bandgap decreases. There are two main types of N2O4 vibration: telescopic vibration and bending vibration. Herein, the calculated Raman spectrum and infrared (IR) spectrum are compared with the experimental values, and the agreement is better under normal pressure. With the increase of pressure, both the Raman and IR peaks of N2O4 appear blueshifted. This is because the applied pressure reduces the volume of the unit cell and reduces the distance between atoms, causing the movement between the atoms to intensify, so the vibration intensity increases. At the same time, under the action of pressure, N2O4 increases the IR activity in the high‐frequency region and reduces the IR activity in the low‐frequency region. [ABSTRACT FROM AUTHOR] more...

The two-step method for optimizing net positive suction head required (NPSHr) of axial-flow pumps is proposed in this paper: First, the NPSHr at the impeller tip is optimized with impeller diameter based on experimental data of 2D cascades in available wind tunnels. Then, it is optimized again with the velocity moment at the impeller outlet, which is expressed in terms of two parameters. The blade geometry is generated and flow details are clarified by using the radial equilibrium equation, actuator disk theory, and 2D vortex element method in the optimizing process. The NPSHr response surface has been established in terms of these two parameters. The results illustrate that the second optimization allows NPSHr to be reduced by 37.5% compared to the first optimization. Therefore, this two-step method is effective and expects to be applied in the axial-flow pump impeller blade design. The simulations of 3D turbulent flow with various cavitation models and related confirming experiments are going to be done in the axial-flow impellers designed with this method. [DOI: 10.1115/1.2948368] Keywords: axial-flow pump, cavitation, net positive suction head required, optimization, impeller, response surface more...