论文部分内容阅读
用量子力学(QM)、分子力学(MM)和分子动力学(MD)相结合的方法, 对著名常用高能炸药HMX(环四甲撑四硝胺)与系列含氟聚合物组成的 PBX(高聚物粘结炸药)进行模拟研究. 取 HMX 分子与高聚物链尺寸相匹配的原子簇模型, 以 AM1 和 PM3 MO 法、COMPASS 和 PCFF MM 力场分别作几何全优化计算, 求得的结合能之间彼此线性相关. 对 β-HMX(4×2×3)超晶胞及其与系列氟聚物构成的复合双组分 PBX, 在 COMPASS 力场下作 MD 周期性计算, 求得它们的弹性系数、模量和泊松比, 发现添加少量氟聚物即能有效改善炸药的力学性能.
Using the combination of quantum mechanics (QM), molecular mechanics (MM) and molecular dynamics (MD), the PBX, which is composed of HMX (tetramethylcyclohexanetetramine) and series fluoropolymers, Polymer bonded explosives) to simulate the study.We take the atomic cluster model which matches the size of the HMX molecules and the polymer chains to calculate the geometric optimization with AM1 and PM3 MO methods, COMPASS and PCFF MM force fields respectively, Can linearly correlate with each other.For the composite bicomponent PBX composed of β-HMX (4 × 2 × 3) supercell cells and its series of fluoropolymers, Elastic modulus, modulus and Poisson’s ratio, it is found that adding a small amount of fluoropolymer can effectively improve the mechanical properties of the explosive.