Theoretical study on the correlation between the structure, excess energy, surface energy, electronic structure, nitro charge, and friction sensitivity of ,'-dinitroethylenediamine (EDNA).

The sensitivity of energetic materials along different crystal directions is not the same and is anisotropic. In order to explore the difference in friction sensitivity of different surfaces, we calculated the structure, excess energy, surface energy, electronic structure, and the nitro group along (1 1 1), (1 1 0), (1 0 1), (0 1 1), (0 0 1), (0 1 0), and (1 0 0) surfaces of EDNA based on density functional theory. The analysis results showed that relative to other surfaces, the (0 0 1) surface has the shortest N-N average bond length, largest N-N average bond population, smallest excess energy and surface energy, widest band gap, and the largest nitro group charge value, which indicates that the (0 0 1) surface has the lowest friction sensitivity compared to other surfaces.

The comparative study of structural, electronic, and optical properties of hydrogen peroxide and its dihydrate under pressures: first-principle calculations.

Hydrogen peroxide (HO) is used as a fuel and propellant in fuel cells and rockets due to its prominent oxidizing and combustion properties. In addition, hydrogen peroxide, as the energetic material with the simplest molecular structure, exhibits general detonation performance under external stimulation. Based on the first-principle method, we calculated the two crystal structure, electronic properties related to sensitivity closely, optical properties of pure hydrogen peroxide, and 48wt.

The effect of pressure on the structural, electronic and vibrational properties of solid carbon dioxide phases.

The structural, electronic and vibrational properties of solid carbon dioxide phases (I, II, III, and IV) under high pressure are studied using first-principles calculations. The calculated structural parameters are in good agreement with the experimental values. The third-order Birch-Murnaghan equation of state is fitted, and the corresponding parameters are obtained.

Electronic, optical, and vibrational properties of BNH from first-principles calculations.

The structural, electronic, optical, and vibrational properties of BNH have been calculated by means of the first-principles density functional theory (DFT) calculations within the generalized gradient approximation (GGA) and the local density approximation (LDA). The calculated structural parameters of BNH are in good agreement with experimental data. The obtained band structure of BNH shows that it has an indirect band gap with 5.

First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate.

In recent years, the important energetic material triaminoguanidinium nitrate (TAGN) has been widely used, and the process of synthesizing TAGN has become more and more perfect. However, there are relatively few theoretical studies on TAGN. This paper uses first-principles calculations to more systematically study the crystal structure, and electronic, vibrational, and thermodynamic properties of TAGN.

The Raman and IR vibration modes of metal pentazolate hydrates [Na(HO)(N)]·2HO and [Mg(HO)(N)]·4HO.

The detailed illustrations of the structures, elastic properties, and Raman and IR vibration modes for [Na(HO)(N)]·2HO (a) and [Mg(HO)(N)]·4HO (b) have been presented in this investigation by using the first-principles method based on the density functional theory. Our results indicate that the active centers of both two types of the energetic metal pentazolate hydrates appear on the cyclo-N. The bonding character of N atoms in the cyclo-N is shown to be covalent, and the cyclo-N ring can be considered as an anion.