计算双基推进剂中以和铜为基础的弹道改性剂的超级,平原和表层燃烧率:一项计算研究
Lisette R Warren1, Aaron Rowell1, Patrick McMaster2
1EaSTCHEM School of Chemistry, University of Edinburgh, The King's Buildings, David Brewster Road, Edinburgh, EH9 3FJ, UK. c.morrison@ed.ac.uk.
Physical chemistry chemical physics : PCCP
|August 30, 2023
概括
计算研究揭示了和铜化合物如何改变推进燃料燃烧速度. 化合物通过结合燃烧产品来增强燃烧,而碳的可用性则影响抑制效应,解释了复杂的燃烧行为.
科学领域:
- 燃烧化学 燃烧化学是什么
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
背景情况:
- 双基推进剂 (DBP) 使用弹道性修饰剂来控制燃烧速度.
- 了解这些修饰物的精确机制对于推进剂性能优化至关重要.
研究的目的:
- 通过第一原则计算,阐明和铜基弹道修饰剂在DBP燃烧中的作用.
- 为了解释观测到的超速,高原速率和高山速率燃烧现象.
主要方法:
- 第一个原则是计算建模.
- 对修饰元素 (Pb,Cu),碳和燃烧中间体 (NO2,CH2O) 之间的化学相互作用进行分析.
主要成果:
- 氧化集群与碳分解,形成一个将燃烧中间体结合在一起的矩阵,导致增强 (超速) 燃烧.
- 碳的可用性决定了燃烧速度:足够的碳支持超速燃烧,而碳的耗尽导致抑制 (高原和梅萨) 速度.
- 氧化铜集群保持完整性,与氧化物不同,与燃烧中间体的相互作用是可以忽略的.
结论:
- 提出了一个统一的模型,其中以为基础的修饰剂与碳和燃烧产品的相互作用决定了DBP燃烧速度.
- 碳在修改氧化结构和反应性方面的作用是理解超级,平原和表层燃烧的关键.
- 基于铜的修饰剂由于更强的碳结合和保留集群完整性而表现不同.
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