偏三甲苯低温氧化实验和理论研究

发布时间：2018-03-31 18:13

本文选题：偏三甲苯　切入点：低温氧化　出处：《工程热物理学报》2017年10期

【摘要】：利用射流搅拌反应器研究了偏三甲苯在当量为1.0、温度范围为700-1100 K条件下的低温氧化过程。根据实验和理论计算结果,发展了一个544物种3248反应的机理,更新了偏三甲苯分解、异位加成和氢提取等反应的速率常数,并在新机理中引入了偏三甲苯1位和2位甲基上的脱氢反应。本机理可以很好地预测实验结果。反应路径分析表明,1、2和4位脱氢是偏三甲苯的主要消耗路径。根据灵敏度分析可知,脱氢反应和HO_2+二甲基苄基分别起抑制和促进作用。
[Abstract]:The low temperature oxidation process of toluene was studied under the condition of equivalent 1.0 and temperature 700-1100K in a jet stirred reactor. Based on the experimental and theoretical calculation results, the mechanism of 3248 reaction of a 544 species was developed and the decomposition of metylene was updated. Rate constants of reactions such as heterotopic addition and hydrogen extraction, The dehydrogenation of 1 and 2 methylenes was introduced into the new mechanism. The experimental results can be well predicted by this mechanism. The analysis of reaction path shows that dehydrogenation at 1 and 4 sites is the main consumption path of toluene. According to the sensitivity analysis, Dehydrogenation and HO_2 dimethyl benzyl play an inhibitory and promotive role, respectively.
【作者单位】：中国科学院工程热物理研究所;中国科学院大学;中国科学技术大学国家同步辐射实验室;
【基金】：国家自然科学基金(No.91541102/51476168) 科技部重点研发计划(No.2017YFA0402804) 中组部青年千人计划
【分类号】：O625.11

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