Developing Reaction Chemistry Models from Reactive Molecular Dynamics: TATB,Propellants, Explosives, Pyrotechnics

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Developing Reaction Chemistry Models from Reactive Molecular Dynamics: TATB
Propellants, Explosives, Pyrotechnics ( IF 1.7 ) Pub Date : 2022-06-15 , DOI: 10.1002/prep.202100386
Edward M. Kober ₁

Affiliation

Reactive Molecular Dynamic (RMD) are used to simulate the cook-off chemistry of TATB at a variety of fixed density and fixed temperature conditions. The chemical transformations are monitored using a Coordination Geometry Analysis (CGA) approach which tracks which atom types are bonded to each specific atom. This particularly identifies oxidation state changes that occur during the transformations. Correlations between these different chemical changes are identified using a Non-negative Matrix Factorization (NMF) approach. These identify reduced order chemistry models for the TATB system which contains six components whose concentration profiles are a function of both the temperature and density/pressure. The time histories of these transformations appear to show exponential growth/decay properties that could be fit with Arrhenius rates. These components should form the basis of deflagration rate models for these materials which could then be used in mesoscale simulations to analyze accidental initiation, shock-to-detonation and detonation propagation.

中文翻译：

从反应分子动力学发展反应化学模型：TATB

反应分子动力学 (RMD) 用于模拟 TATB 在各种固定密度和固定温度条件下的蒸煮化学。使用协调几何分析 (CGA) 方法监测化学转化，该方法跟踪哪些原子类型与每个特定原子键合。这特别确定了在转变过程中发生的氧化态变化。使用非负矩阵分解 (NMF) 方法确定这些不同化学变化之间的相关性。这些确定了 TATB 系统的降阶化学模型，该系统包含六个组件，其浓度分布是温度和密度/压力的函数。这些转换的时间历史似乎显示出与阿累尼乌斯速率相匹配的指数增长/衰减特性。

更新日期：2022-06-15

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