Reaction Mechanism Study of Hydrazine Fuels Induced by CO2 at Low Temperatures

被引：0
|
作者：
Chen R.-Z. [1 ]
Liu Y.-F. [1 ]
Wang L. [2 ]
Bl G.-J. [3 ]
Song J.-O. [4 ]
机构：
[1] Beijing Engineering Research Center of Monitoring for Construction Safety, Beijing University of Civil Engineering and Architecture, Beijing
[2] School of Chemical Engineering, Sichuan University, Chengdu
[3] Agency for Science, Technology and Research, Singapore
[4] State Key Laboratory of Engines, Tianjin University, Tianjin
来源：
Huozhayao Xuebao/Chinese Journal of Explosives and Propellants | 2023年 / 46卷 / 05期
关键词：
active site; CO[!sub]2[!/sub]induction; hydrazine (N[!sub]2[!/sub]H[!sub]4[!/sub]); hydrazine fuels; methyl hydrazine (MMH); quantum chemistry; reaction rate constant; unsymmetrical dimethyl hydrazine (UDMH);
D O I：
10.14077/j.issn.1007-7812.202301004
中图分类号：
学科分类号：
摘要：
In order to study the reaction mechanism of hydrazine fuels induced by CO2at low temperatures, quantum chemical calculations were used to analyze the reaction processes and potential energy surfaces of hydrazine (N2H4), methyl hydrazine (MMH) and unsymmetrical dimethyl hydrazine (UDMH) with CO2at different temperatures. The reactive sites of N2H4, MMH and UDMH were predicted by using average local ionization energy (ALIE) and Fukui function/dual descriptor. To construct the channel potential energy surfaces, the transition state theory was used to obtain the reaction pathways of different hydrazine fuels with CO2. Thermodynamic parameters and kinetic data in a wide temperature range were obtained according to high precision energy. Results show that the active site of N2H4is the N atom, the active site of MMH is the N atom attached to methyl group, and the active site of UDMH is the N atom in amino group. The main product of the reaction of hydrazine fuels induced by CO2is hydrazine carboxylic acid at low temperatures. This reaction is a low temperature forward and high temperature backward reaction, which shows the opposite characteristics to the conventional fuel reactions. The forward and backward reaction transition temperature of N2H4at 10MPa is the lowest, about 400K, and the corresponding temperature of MMH is about 460 K. UDMH is difficult to react with CO2. The reaction rate constants of hydrazine fuels with CO2increase with increasing temperature, and the reaction rate constant of MMH is the largest with a value of 3. 51 × 10-8L/(s · mol) at 10MPa and 453 K. © 2023 China Ordnance Industry Corporation. All rights reserved.
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页码：427 / 435
页数：8
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