Guan Yulei, Gao Yanyan, Lou Junpeng, Zhu Xingzhen, Pan Dandan, Ma Haixia
School of Chemical Engineering, Northwest University, Xi'an, 710069, China.
J Mol Model. 2022 Apr 22;28(5):124. doi: 10.1007/s00894-022-05108-9.
Branched alkanes are the major components of endothermic fuels used for advanced aircrafts. Reactive molecular dynamics (RMD) simulations are carried out to explore the detailed kinetic mechanism for the thermal decomposition of iso-octane widely used as the primary reference fuel of branched alkanes. The RMD calculations indicate that the initial decomposition mechanism of iso-octane is mainly through two pathways: (1) the C - C bond cleavage to produce smaller hydrocarbon radicals and (2) the hydrogen-abstraction reactions by small radicals including •H and •CH. Most of the alkenes which are associated with the endothermic capacities in the iso-octane pyrolysis are produced from the C-C β-scission reactions of alkyl radicals. Propylene and ethylene are observed to be formed in large amounts. Kinetic parameters with the activation energy of 52.1 kcal mol and pre-exponential factor of 7.2 × 10 s, based on the first-order kinetic analysis, are in good agreement with previous work.
支链烷烃是用于先进飞机的吸热燃料的主要成分。进行了反应分子动力学（RMD）模拟，以探索广泛用作支链烷烃主要参考燃料的异辛烷热分解的详细动力学机制。RMD计算表明，异辛烷的初始分解机制主要通过两条途径：（1）C-C键断裂产生较小的烃基自由基；（2）包括•H和•CH在内的小自由基的氢提取反应。异辛烷热解中与吸热能力相关的大多数烯烃是由烷基自由基的C-Cβ-断裂反应产生的。观察到大量生成丙烯和乙烯。基于一级动力学分析，活化能为52.1千卡/摩尔、指前因子为7.2×10¹²秒⁻¹的动力学参数与先前的工作结果吻合良好。
