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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Isomerization of cis-1,2-Dimethylcyclohexane in Single-Pulse Shock Tube Experiments
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Isomerization of cis-1,2-Dimethylcyclohexane in Single-Pulse Shock Tube Experiments

机译：单脉冲激波管实验中顺式1,2-二甲基环己烷的异构化

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Cyclic hydrocarbons are major constituents of jet fuels and reference compounds in jet fuel surrogates. The kinetic and thermal stability and reaction mechanisms of fuel molecules are essential input parameters in the models and simulations used in the design of novel fuels, renewable energy technologies, and devices. A detailed study and analysis of the pyrolytic chemistry of cis-1,2-dimethylcyclohexane has been performed in single-pulse shock tube experiments. The investigations are carried out over the temperature range of 1100 to 1200 K at about 2.5 atm pressure. The isomeric products are trans-1,2-dimethylcyclohexane, 1-octene, and (cis + trans)-2-octene. The three octene isomers can be attributed to internal disproportionation processes. Assuming a diradical mechanism and that cis-1,2-dimethylcyclohexane is formed in equal amount with respect to its trans isomer, the total rate expression for isomerization is k_(C?C) = 10~(15.5±0.8) exp(?38 644 ± 2061 K/T) s~(?1). The rate constants are over an order of magnitude smaller than the equivalent noncyclic hydrocarbon system. The presence of the isomeric octenes suggests that internal disproportionation is an important component of the isomerization process.
机译：环烃是喷气燃料和喷气燃料替代物中参考化合物的主要成分。燃料分子的动力学和热稳定性以及反应机理是用于新型燃料，可再生能源技术和设备设计的模型和仿真中必不可少的输入参数。在单脉冲激波管实验中已对顺式1,2-二甲基环己烷的热解化学进行了详细的研究和分析。研究是在约2.5 atm压力下于1100至1200 K的温度范围内进行的。异构产物是反式1,2-二甲基环己烷，1-辛烯和（顺式+反式）-2-辛烯。三种辛烯异构体可归因于内部歧化过程。假设存在双自由基机理，且相对于其反式异构体形成等量的顺式1,2,2-二甲基环己烷，则异构化的总速率表达式为k_（C？C）= 10〜（15.5±0.8）exp（？38） 644±2061 K / T）s〜（？1）速率常数比等效的非环状烃体系小一个数量级。异构辛烯的存在表明内部歧化是异构化过程的重要组成部分。

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