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Theoretical and kinetic modeling study of chloromethane (CH3Cl) pyrolysis and oxidation
International Journal of Chemical Kinetics ( IF 1.5 ) Pub Date : 2020-11-05 , DOI: 10.1002/kin.21452
Matteo Pelucchi 1 , Carlo Cavallotti 1 , Alessio Frassoldati 1 , Eliseo Ranzi 1 , Peter Glarborg 2 , Tiziano Faravelli 1
Affiliation  

This work presents a comprehensive kinetic modeling study of the pyrolysis and oxidation of chloromethane. Theoretical calculations were performed for the decomposition reaction CH3Cl + M = CH3 + Cl + M and for a set of relevant H‐abstraction reactions (CH3Cl + R, R = Cl, Ḣ, ȮH, HȮ2, O2, Ö, ĊH3, Ċ2H3, Ċ2H5; CH4 + Cl, C2H6 + Cl, C2H4 + Cl, C2H2 + Cl). Comparison with previous experimental or theoretical determinations, when available, proved the appropriateness of the adopted protocols and the accuracy of the calculated rate constants. Previously developed subsets for CH3Cl and HCl/Cl2 were updated with the theoretical rate constants and combined with the CRECK C1–C3 mechanism, yielding a kinetic mechanism consisting of 143 species and 2347 reactions. The validation was performed through comparison with all the pyrolysis and oxidation measurements available for pure CH3Cl and its mixtures with CH4, H2, and CO/H2O. The kinetic discussion highlights the role of key reaction steps that have been theoretically investigated in this work and in previous efforts and sheds light on additional reaction pathways needing better assessments.

中文翻译:

氯甲烷(CH3Cl)热解和氧化的理论和动力学模型研究

这项工作提出了氯甲烷热解和氧化的综合动力学模型研究。理论计算是用于分解反应CH执行3 CL + M = CH 3 + CL + M和一组相关的H-夺取反应(CH的3 CL + R,R =氯,H,ȮH,HȮ 2,O- 2,O,CH 3,C 2 H ^ 3,C 2 H ^ 5 ; CH 4 +氯,C 2 H ^ 6 +氯,C 2 H ^ 4 +氯,C 2 ħ 2+ Cl)。与以前的实验或理论确定值进行比较(如果有的话)证明了所采用协议的适当性以及计算出的速率常数的准确性。使用理论速率常数更新了先前开发的CH 3 Cl和HCl / Cl 2的子集,并与CRECK C 1 -C 3机理结合,产生了由143种和2347个反应组成的动力学机理。通过与可用于纯CH 3 Cl及其与CH 4,H 2和CO / H 2的混合物的所有热解和氧化测量值进行比较来进行验证。O.动力学讨论着重指出了在这项工作和先前的工作中已对理论上关键步骤进行了研究的关键作用,并阐明了需要更好评估的其他反应途径。
更新日期:2020-11-05
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