Theoretical Study On Structures And Properties Of Nano-aluminum And Interfacial Interaction Of Al/RNO₂

This thesis was based on the application of aluminum in high energetic materials, in which density functional theory, semi-empirical quantum chemical calculation method and molecular dynamics method were used. The surface energy nano-aluminum, surface binding energy between nano-aluminum/alumina and high energetic materials were investigated. Influence of the particle size and the thickness of the oxide layer for nano-aluminum/alumina on the melting process was probed. The adsorption and decomposition of nitromethane on the perfect/defective aluminum surfaces were studied. The contents were organized as follows:1. The density functional theory was used to predict the relationship between the nano-aluminum surface energy and the size of the nano-aluminum ball. Semi-empirical quantum chemical calculation method and molecular dynamics method were used to calculate the surface binding energy of nano-aluminum in different sizes and energetic materials, as well as nano-alumina. Influence of the particle size and the thickness of the oxide layer for nano-aluminum/alumina on the melting process was probed. Surface binding energies of several widely used energy materials on the nano-aluminum/alumina were predicted and compared.2. Molecular dynamics simulation with Compass force field was used to investigate the variation of the melting point of nano-aluminum wrapped by alumina. By heating the nano-aluminum balls, the melting points of nano-aluminum balls of different sizes and different thickness of the oxided layer were simulation. The relationship of melting point with the thickness of the oxided layer and size of nano-aluminum ball were established.3. DFT method was used to explore the adsorption and decomposition of nitromethane on the Al (111) surface with and without vacancy. The energy changes, geometric parameters, electron transfers and the density of states were obtained to explore the decomposition products and reaction mechanism of different initial configurations.