Rate coefficients for 1,2-dimethyl-allyl + HO2/O2 and the implications for 2-methyl-2-butene combustion (PDF)
发布时间：2025-04-30
点击次数：
- 发布时间：
- 2025-04-30
- 论文名称：
- Rate coefficients for 1,2-dimethyl-allyl + HO2/O2 and the implications for 2-methyl-2-butene combustion (PDF)
- 发表刊物：
- Combust Flame
- 摘要：
- A detail investigation is presented on the reaction of 1,2-dimethyl-allyl with HO2, including bimolecular reactions of aC5H9-c with HO2, thermal decomposition reactions of aC5H9OOH, and the subsequent decomposition and isomerization reactions of C5H9O based on theoretical work. In addition, the reaction of aC5H9-c with O2 and the resulting peroxy-radical chemistry is presented. The majority of the stationary points are obtained at CCSD(T)-F12/cc-pVTZ-F12//M06–2X/6–311G(d,p) level, with barrierless reaction and some transition states using multireference method. Microcanonical rate theory and the master equation are used to determine the temperature- and pressure-dependent rate coefficients, as implemented in a RRKM/ME code. Uncertainty analysis for energy barrier and ∆Edown were conducted. The newly developed submechanisms for the reactions of 1,2-dimethyl-allyl with HO2 and O2 are added to a previous literature model for 2-methy-butene. The results show that at low pressure/high temperature, the reaction aC5H9-c with HO2 would directly decompose to aC5H9O + OH, which, though technically a chain propagating reaction, and significantly increases the reactivity of the system. The updated mechanism is in much better agreement with the available experimental data.
- 合写作者：
- Yin GY, Goldsmith F, Chen X, Hu EJ, Huang ZH
- 卷号：
- 2021, 230, 111433
- 页面范围：
- 111433
- 是否译文：
- 否
- 发表时间：
- 2021-08-10