丁烷热裂解反应机理的分子模拟

Molecular Simulation on Pyrolysis Mechanism of Butane

应用分子模拟方法研究了正丁烷和异丁烷热裂解的一次反应机理,建立了可能的反应路径,对各个基元反应进行了动力学模拟计算,并推导了各路径生成目的产物的活化能;根据计算结果选出了生成目的产物活化能最小的路径,并比较了正丁烷和异丁烷热裂解的产物分布。结果表明,正丁烷热裂解最容易生成乙烯,产率高于丙烯和丁烯,异丁烷生成异丁烯比生成丙烯容易,与实验得到的裂解规律相符。

The pyrolysis mechanisms of n-butane and iso-butane in the first reaction were researched by using molecular simulation method,and the reaction paths were built.The kinetics calculation was carried out for each elementary reaction.The activation energies of objective products were deduced in each reaction path.According to the result of calculation,the lowest path of activation energy was selected in the objective products.The products distribution was compared in the pyrolysis of n-butane and iso-butane.The results showed that the formation of ethylene was the most probable,the yield of ethylene was higher than that of propylene and butylene in the pyrolysis of n-butane,and the formation of isobutylene was easier than that of propylene in the pyrolysis of iso-butane.The molecular simulation results corresponded to the pyrolysis experiment results.