Systematic Builder for All-Atom Simulations of Plastically Bonded Explosives,Propellants, Explosives, Pyrotechnics

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Systematic Builder for All-Atom Simulations of Plastically Bonded Explosives
Propellants, Explosives, Pyrotechnics ( IF 1.7 ) Pub Date : 2022-06-08 , DOI: 10.1002/prep.202200003
Chunyu Li ₁ , Brenden W. Hamilton ₁ , Tongtong Shen ₁ , Lorena Alzate ₂ , Alejandro Strachan ₁

Affiliation

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.

中文翻译：

塑性粘合炸药全原子模拟的系统构建器

异质塑性结合炸药的冲击到爆轰转变主要由能量局部化到热点中，这些热点是由冲击波与微观结构特征和缺陷的相互作用产生的。这些材料的复杂多晶结构导致热点网络可以合并成爆燃和爆轰波。使用原子模拟在热点的形成和效力方面取得了重大进展，但大部分工作都集中在理想和孤立的缺陷上。因此，开发了一种称为 PBXGen 的方法，为全原子模拟构建逼真的 PBX 微结构。PBXGen 普遍适用，我们用两个系统进行演示：具有 3D 微结构的 RDX-聚苯乙烯 PBX 和具有柱状晶粒的 TATB-聚苯乙烯。

更新日期：2022-06-08

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