纳米铝与含能材料界面作用的理论研究

Theoretical study of surface interaction between energetic materials and nano-aluminum

用密度泛函PW9/DNP方法,预测了纳米铝球表面能与尺寸的关系;随着体积增大,纳米铝球表面能由快速降低到缓慢下降。用半经验分子轨道理论方法和分子动力学方法分别计算了不同尺寸的纳米铝球与含能材料分子的界面作用,探讨了粒径和氧化层对其相互作用的影响及规律。预测了7种常用含能材料分子与纳米铝球的结合能,并比较各自的异同。纳米铝球粒径增大,与含能材料分子的结合能降低;纳米铝被氧化程度越高,与含能材料分子的结合能越低。TATB分子平面外有较多强极性基团,与氧化纳米铝球的结合能大。

The density functional theory at the PW9/DNP level was used to predict the surface energy of nano-aluminum and its variation with particle size.Semi-empirical quantum chemical method and molecular dynamics method were used to calculate the surface binding energy of energetic materials on nano-aluminum as well as on nano-alumina.The influences of the particle size and the thickness of the oxide layer on the interactions were probed.Surface binding energies of several widely used energy materials on the nano-aluminum/alumina were predicted and compared.The binding energy between the energetic materials and nano aluminum decreases as the size of nano aluminum increases as well as outer layer is highly oxidized.TATB has a large binding energy with nano aluminum due to its strongly polarized group outside the molecular periphery.