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本文采用广义休克尔法(EHMO)与全略微分重叠法(CNDO/2)计算了链烷烃及其自由基的反应活性指标.通过分析已知的基元反应动力学参数与这些指标间的关系,提出一种预测基元反应速率常数的方法.对链烷烃热裂解速度常数的预测,证明该法是可靠的.在此基础上,采用平推流反应器(PFR)模型及拟稳态假设描述C_4~-烃类热裂解过程,模拟了c_4~-单一烃及混合烃的热裂解过程.模拟结果与文献中的总包反应实验数据吻合良好,证明所建模型是正确、可靠的.
In this paper, the indices of reactivity of paraffins and their free radicals were calculated by the generalized Hicker’s method (EHMO) and the global differential overlap method (CNDO / 2). By analyzing the relationship between the known kinetic parameters of elementary reactions and these indicators , A method for predicting the rate constant of elementary reactions is proposed.The prediction of the paraffin thermal cracking rate constant proves that this method is reliable.On the basis of the above, the model of the pusher flow reactor (PFR) The thermal cracking process of C_4 ~ - hydrocarbons is described, and the thermal cracking process of C_4 ~ - hydrocarbons and mixed hydrocarbons is simulated. The simulation results are in good agreement with the experimental data in the total package. The results show that the model is correct and reliable.