Ab initio kinetics of H-atom abstraction from monomethylhydrazine

Xuan Ren, Hao Chen, Bei Qu, Xiaolong Fu, Shuyuan Liu, Shutong Cao, Jinhu Liang, Dong Zheng, Feng Zhang, Yang Li

Research output: Contribution to journalArticlepeer-review

Abstract

Monomethylhydrazine (CH3NHNH2, MMH) has been widely used as a propellant for attitude or trajectory control motors. Multi-channel reaction kinetics of H-atom abstraction in MMH may improve the understanding of combustion properties and the modeling of its chemical kinetics mechanisms. This study systematically investigated the ab initio kinetics of H-abstraction reactions of MMH with nine species: NO2, OH, H, O2, HO2, NH2, CH3, CH3O, and CH3O2. Four different H-atom abstraction were considered, resulting in the formation of corresponding CH3NNH2, t-CH3NHNH, c-CH3NHNH, and CH2NHNH2 radical. Their kinetic information was analyzed, including reaction enthalpy, barrier height, potential energy surface, and rate coefficient. An updated kinetics mechanism of the MMH system with 89 species and 547 reactions was applied for ignition delay time (IDT) simulations and sensitivity analyses. The results suggest that: (1) a distinction between t-CH3NHNH2 and c-CH3NHNH2 should be considered, (2) c-HONO and HNO2 are the main products of H-abstraction reactions in MMH + NO2, (3) MMH + CH3O is a very fast reaction, which has previously been mechanistically neglected, (4) the IDTs of the MMH/NTO system had marked changes at low temperatures, which were mainly due to the influence of H-abstraction reactions from MMH by NO2, and (5) the new MMH mechanism predicts IDTs for MMH in “air” that were noticeable effected at all conditions.
Original languageEnglish (US)
JournalCombustion and Flame
Volume257
DOIs
StatePublished - Nov 1 2023
Externally publishedYes

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Generated from Scopus record by KAUST IRTS on 2023-10-22

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