3，4-二硝基吡唑的晶体形貌、力学性能和感度的计算模拟

利用Material Studio(MS)软件中Morphology模块所包含的Growth Morphology （GM）、Bravais-Friedel Donnay-Harker (BFDH)和Equilibrium Morphology (EM)3种方法,计算了3,4 二硝基吡唑（DNP）的晶面参数,预测了晶体的生长习性和自然生长晶形。采用分子动力学方法模拟计算了DNP、1,3,5-三硝基甲苯（TNT）和2,4-二硝基苯甲醚（DNAN）的力学性能和感度。结果表明:3种方法计算得到的DNP晶体的形貌分别近似为梭形、短圆柱形和椭球形，综合分析，DNP晶体的形貌更可能为梭球形；DNP的拉伸模量E大于TNT和DNAN，体积模量K大于TNT而小于DNAN，剪切模量G要大于TNT和DNAN，其韧性要弱于TNT和DNAN；DNP和DNAN的引发键最大键长相同且比TNT低，DNP的内聚能密度与DNAN基本持平且均大于TNT。

Computational Simulation of Crystal Morphology,Mechanical Properties and Sensitivity of 3,4-Dinitropyrazole

Crystal surface parameters, growth habit and natural morphology of 3, 4-dinitropyrazole (DNP) were calculated by the methods of Growth Morphology (GM), Bravais-Friedel Donnay-Harker (BFDH) and Equilibrium Morphology (EM) contained in the Morphology module of Material Studio (MS) software. Mechanical properties and sensitivity of DNP, 1,3,5-trinitrotoluene (TNT) and 2,4-dinitrobenzyme (DNAN) were calculated by molecular dynamics simulation. Results show that the morphologies of DNP crystals calculated by the three methods are shuttle, short cylinder and ellipsoid, respectively, and the morphology of DNP crystal is more likely to be shuttle sphere by comprehensive analysis. Tensile modulus E?of DNP is greater than that of TNT and DNAN. Bulk modulus K?of DNP is greater than that of TNT, but less than that of DNAN. Shear modulus G?of DNP is greater than that of TNT and DNAN. And its toughness is weaker than that of TNT and DNAN. The maximum bond lengths of DNP and DNAN are the same, and they are lower than that of TNT. Cohesive energy density of DNP is almost the same as that of DNAN and higher than that of TNT.