Fast reactions between nitromethane and aluminium nanoparticles are studied using transient spectral methods. In comparison with species produced by pure nitromethane, the emergence time for species produced by nitrom...Fast reactions between nitromethane and aluminium nanoparticles are studied using transient spectral methods. In comparison with species produced by pure nitromethane, the emergence time for species produced by nitromethane after addition of 1 g of aluminium nanoparticles decreases by 46-58% and the emission intensity increases by 13-100%. The results demonstrate that aluminium nanoparticles have positive effect on accelerating the decomposition rate of nitromethane and that the explosion efficiency of nitromethane is greatly improved. Fast reactions carried out between nitromethane and aluminium nanoparticles in different environments （CO2, H2O and O2） reveal that O2 and an appropriate amount of H2O improve the explosion efficieney of nitrornethane, whereas CO2 has the weakest effect on improving this parameter. The investigations provide insights into the process occurring in actual systems involving propellants and fuel-air explosives.展开更多
Using the newly developed particle swarm optimization algorithm on crystal structural prediction, we predict a new class of boron nitride with stoicMometry of NB2 at ambient pressure, which belongs to the tetragonal 1...Using the newly developed particle swarm optimization algorithm on crystal structural prediction, we predict a new class of boron nitride with stoicMometry of NB2 at ambient pressure, which belongs to the tetragonal 14m2 space group. Then, its structure, elastic properties, electronic structure, and chemical bonding are investigated by first-principles calculations with the density functional theory. The phonon calculation and elastic constants confirm that the predicted NB2 is dynamically and mechanically stable, respectively. The large bulk modulus, large shear modulus, large Young＇s modulus, and small Poisson＇s ratio show that the 14m2 NB2 should be a new superhard material with a calculated theoretical Vickers hardness value of 66 GPa. Further analysis on density of states and electron localization function demonstrate that the strong B B and 13 N covalent bonds are the main reason for its high hardness in 14m2 NB2.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 10672150, and National Key Laboratory Fund for Shock Wave and Detonation Physics Research.
文摘Fast reactions between nitromethane and aluminium nanoparticles are studied using transient spectral methods. In comparison with species produced by pure nitromethane, the emergence time for species produced by nitromethane after addition of 1 g of aluminium nanoparticles decreases by 46-58% and the emission intensity increases by 13-100%. The results demonstrate that aluminium nanoparticles have positive effect on accelerating the decomposition rate of nitromethane and that the explosion efficiency of nitromethane is greatly improved. Fast reactions carried out between nitromethane and aluminium nanoparticles in different environments （CO2, H2O and O2） reveal that O2 and an appropriate amount of H2O improve the explosion efficieney of nitrornethane, whereas CO2 has the weakest effect on improving this parameter. The investigations provide insights into the process occurring in actual systems involving propellants and fuel-air explosives.
基金Supported by the Natural Science Foundation of Henan Educational Committee under Grant No 2011A140006the Key Scientific and Technological Project of He'nan Province under Grant No 152102210307
文摘Using the newly developed particle swarm optimization algorithm on crystal structural prediction, we predict a new class of boron nitride with stoicMometry of NB2 at ambient pressure, which belongs to the tetragonal 14m2 space group. Then, its structure, elastic properties, electronic structure, and chemical bonding are investigated by first-principles calculations with the density functional theory. The phonon calculation and elastic constants confirm that the predicted NB2 is dynamically and mechanically stable, respectively. The large bulk modulus, large shear modulus, large Young＇s modulus, and small Poisson＇s ratio show that the 14m2 NB2 should be a new superhard material with a calculated theoretical Vickers hardness value of 66 GPa. Further analysis on density of states and electron localization function demonstrate that the strong B B and 13 N covalent bonds are the main reason for its high hardness in 14m2 NB2.
