超大规模PBX炸药分子随机建模方法

Plastic Bonded Explosive Molecule Model Based on Limited Hexahedral Mesh

PBX炸药脱粘效应引发的烈度反应会导致安全性隐患,需要基于分子尺度模拟揭示脱黏机制及化学反应机理,但是PBX分子随机建模非常复杂,目前尚无成熟的算法实现这种复杂体系的分子模型。为实现超大规模PBX炸药分子随机模型,采用Voronoi图模拟晶粒,六面体网格模拟晶胞,同时采用分子填充、分子链接等技术实现炸药和添加剂的分子结构。最终通过百万原子规模的批量计算模拟出PBX的分子随机模型。上述模型最终可用于PBX炸药配方的设计和制备工艺,武器库存老化及安全性评估。

The intensity reaction caused by the debonding effect of PBX can lead to a safety hazard,and it is necessary to reveal the mechanism of deadhesion and the mechanism of chemical reaction based on the molecular scale simulation.However,since the random modeling of PBX molecules is very complex,there is no mature algorithm to implement the molecular model of this complex system at present.In order to realize the molecular stochastic model of super large scale PBX explosive,the Voronoi diagram was used to simulate grain,the hexahedral mesh was used to simulate cell.At the same time,molecular structures of explosives and additives were realized by molecular filling and molecular linking.Finally,a molecular random model of PBX was simulated by batch calculation of millions of atoms.The model can be eventually applied to the design and preparation process of PBX explosive,the aging and safety evaluation of weapon stock.