论文标题
用于塑料粘结炸药的全原子模拟的系统构建器
Systematic Builder for All-Atom Simulations of Plastically Bonded Explosives
论文作者
论文摘要
异质塑料爆炸物中爆炸过渡的震动主要由能量定位到热点中，这是由于冲击波与微结构特征和缺陷的相互作用而引起的。这些材料的复杂多晶结构导致了一个热点网络，该网络可以合并为幻灯片和爆炸波。使用原子模拟在热点的形成和效力方面取得了重大进展，但是大多数工作都集中在理想和孤立的缺陷上。因此，开发了一种方法，表示PBXGEN来构建用于全原子模拟的现实PBX微结构。 PBXGEN通常适用，我们使用两个系统进行了证明：带有3D微结构的RDX-Polystyrene PBX和带有柱状晶粒的TATB-Polystyrene。所得的结构表现出PBX的关键特征，尽管在较小的尺度下，并且对实验机械和冲击特性进行了验证。
The shock to detonation transition in heterogeneous plastically bonded explosives is dominated by energy localization into hotspots that arise from the interaction of the shockwave with microstructural features and defects. The complex polycrystalline structure of these materials leads to a network of hotspot that can coalesce into deflagration and detonation waves. Significant progress has been made on the formation and potency of hotspots using atomistic simulations, but most of the work has focused on ideal and isolated defects. Hence, developed a method, denoted PBXGen, to build realistic PBX microstructures for all-atom simulations. PBXGen is generally applicable, and we demonstrate it with two systems: an RDX-polystyrene PBX with a 3D microstructure and a TATB-polystyrene with columnar grains. The resulting structure exhibit key features of PBXs, albeit at smaller scales, and are validated against experimental mechanical and shock properties.
