摘要
为了研究粒度对硝胺类含能化合物撞击感度的影响规律,选取了HMX、RDX、CL-20三种典型硝胺类含能化合物作为研究对象,建立了不同纳米颗粒大小的化合物模型,采用B3LYP/6-31G方法对各个模型的性能进行了计算与分析。结果表明,单位分子的能量E及最高占据轨道与最低空轨道能量差△ε总体上随RDX、HMX、CL-20颗粒大小的增大而减小,即硝胺类含能化合物的撞击感度随化合物颗粒大小的增大而增大。可见,将硝胺类炸药纳米化可有效降低其撞击感度。
In order to explore effect of the particle size on the impact sensitivities of nitroamines energetic compounds, nanoparticles of three typical nitroamines energetic compounds （HMX, RDX, CL-20） were simulated, and their properties were calculated and analyzed by using B3LYP/6-31G theoretical method. The results show that the energy of unit molecule （E） and energy level difference of molecule orbit （△ε） are inversely proportional to the particle size. That is the impact sensitivities of nitroamines energetic compounds increased with the particle sizes. So, we can optimize the impact sensitivity by nanocrystallization of these explosives.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2014年第7期894-896,共3页
Computers and Applied Chemistry
关键词
粒度
硝胺
撞击感度
particle size
nitroamines
impact sensitivities
