在HAN基推进剂的燃烧过程中详细的微观反应机制
Huaxin Liu1,2, Yinhua Ma1,2, Dongmei Mu1,2
1Department of Physics, Dalian Maritime University, Dalian 116026, PR China.
The journal of physical chemistry. A
|November 29, 2024
概括
氧胺酸盐 (HAN) 推进剂提供绿色燃烧. AIMD模拟显示,HAN分解为关键基因,与燃料启动复杂的反应路径,从而实现高效的能量释放.
科学领域:
- 燃烧化学 燃烧化学是什么
- 绿色推进剂 绿色推进剂
- 计算化学计算化学
背景情况:
- 基于氧胺酸盐 (HAN) 的推进剂是下一代有希望的绿色推进剂,因为其高能效和低毒性.
- 了解HAN的热分解机制对于优化推进剂性能和安全至关重要.
研究的目的:
- 从理论上研究氧胺酸 (HAN) 在水溶液和与燃料混合系统中的热分解反应途径.
- 确定控制基于HAN的推进剂燃烧的关键中间体和反应动态.
主要方法:
- 使用分子动力学 (AIMD) 模拟来研究HAN及其与甲醇/乙酸混合物的热分解.
- 分析了AIMD轨迹,以界定主要的反应途径,并确定关键的自由基和小分子.
主要成果:
- 证实了HAN基推进剂在燃烧过程中从离子状态过渡到中性状态.
- 确定了HAN初始分解为NO和OH激素作为主要的启动步骤.
- 观察到燃料分解落后于HAN分解,HAN衍生氧化剂驱动燃烧过程.
结论:
- HAN的热分解始于HNO3分解,产生驱动后续反应的关键激素.
- 基于HAN的推进剂的燃烧涉及HAN分解产品和燃料氧化之间的复杂相互作用.
- 该研究提供了对绿色推进剂的反应机制的基本见解,这对于未来的发展至关重要.
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