Experimental and Theoretical Studies of HAN and HEHN Pyrolysis at Low Pressure,Energy & Fuels

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Experimental and Theoretical Studies of HAN and HEHN Pyrolysis at Low Pressure
Energy & Fuels ( IF 5.2 ) Pub Date : 2024-03-24 , DOI: 10.1021/acs.energyfuels.3c04880
Qingbo Zhu ₁ , Xiaoyang Lei ₂ , Bingzhi Liu ₁ , Zhihong Hu ₁ , Qiang Xu ₁ , Yang Pan ₁ , Baolin Hou ₃ , Xiaodong Wang ₃ , Zhandong Wang _{1,

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Affiliation

Nitro-based ionic liquids are promising green propellants that have been studied as substitutes for hydrazine. An in-depth study of their thermal decomposition mechanism is important to further improve their combustion efficiency. In this work, pyrolysis experiments of hydroxylamine nitrate (HAN) and 2-hydroxyethylhydrazinium nitrate (HEHN) were carried out by using a flow reactor combined with synchrotron vacuum ultraviolet photoionization mass spectrometry. The mole fraction distribution of the pyrolysis products was quantitatively measured. In addition, to further understand the decomposition mechanism of nitro-based ionic liquids, we performed quantum chemical calculations on 2-hydroxyethylhydrazine (HEH), the initial decomposition product of HEHN, at the CCSD(T)/BH&HLYP/6-311++G(d,p) level. The calculation results show that bond fission and hydrogen migration are potential driving forces in the overall pyrolysis process. In particular, nitric acid plays an important role in the autocatalytic decomposition behavior of HEH. These results on the thermal decomposition of these two ionic liquids provide valuable references for the future kinetic modeling of nitro-based ionic liquids.

中文翻译：

HAN 和 HEHN 低压热解的实验和理论研究

硝基离子液体是有前景的绿色推进剂，已被研究作为肼的替代品。深入研究其热分解机理对于进一步提高其燃烧效率具有重要意义。本工作利用流动反应器结合同步加速器真空紫外光电离质谱法开展了硝酸羟胺（HAN）和硝酸2-羟乙基肼（HEHN）的热解实验。定量测量热解产物的摩尔分数分布。此外，为了进一步了解硝基离子液体的分解机理，我们在CCSD(T)/BH&HLYP/6-311++上对HEHN的初始分解产物2-羟乙基肼(HEH)进行了量子化学计算。 G(d,p) 水平。计算结果表明键裂变和氢迁移是整个热解过程的潜在驱动力。特别是，硝酸在 HEH 的自催化分解行为中起着重要作用。这两种离子液体的热分解结果为未来硝基离子液体的动力学建模提供了有价值的参考。

更新日期：2024-03-24

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