用氨酸提高酸的燃烧速度:来自反应分子动力学模拟的机制
Yin Yu1, Jun Jiang1, Cai-Chao Ye2
1School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, P. R. China.
Chemistry, an Asian journal
|October 25, 2024
概括
酸 (AN) 和酸 (AB) 混合物对绿色推进剂具有增强的反应性. 添加AB加速了AN的分解和能量释放,特别是在高压下.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 计算化学计算化学
背景情况:
- 开发绿色推进剂对于先进的推进系统至关重要.
- 酸 (AN) 和酸 (AB) 是清洁能源材料的有希望的候选物.
- 了解AN/AB混合物的分解途径对于优化其性能至关重要.
研究的目的:
- 为了研究酸 (AN) /酸 (AB) 混合物的热解和分解模式.
- 分析压力和AB含量对含分子释放的影响.
- 阐明AB在增强基于AN的推进剂的反应性和能量释放中的作用.
主要方法:
- 利用ReaxFF分子动力学 (MD) 模拟来建模AN/AB系统的初始热解.
- 在不同压力条件下模拟分解 (1.47 MPa 和 6.89 MPa).
- 分析了小分子的形成,包括含的物种和激素.
主要成果:
- 添加AB显著提高了AN的反应性和分解率.
- 高压 (6.89 MPa) 加快了AN分解,特别是在含有较高AB含量 (S15) 的系统中.
- 增加的AB含量会导致更高的H2O和NO2生成,同时通过NO激进反应促进N2的释放.
结论:
- 氨基 (AB) 作为酸 (AN) 初始热解的促进剂.
- AB加速中间体的转化,并增强AN/AB系统的整体能量释放.
- 这些发现为设计高效和绿色的AN/AB推进剂配方提供了洞察力.
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