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确定反应动力学参数的计算方法有多种,所采用的方法不同,计算结果会有很大差异。阐述了四阶龙格-库塔法、样条插值和多项式拟合的微分法等,求解动力学参数的原理和步骤。详细分析了实验数据的精度和误差、实验点数目等,对上述不同方法计算误差的影响。结果表明:四阶龙格-库塔法和数值积分法在计算过程中不会引入明显的误差,计算结果可靠;微分法在用数值差分求反应速率的过程中,由于插值或拟合函数与动力学模型之间的差异,会引入明显的误差,计算结果往往不可靠。
There are many ways to determine the kinetic parameters of the reaction, the methods used are different, and the results of calculation will be greatly different. The fourth-order Runge-Kutta method, the spline interpolation and the polynomial fitting differential method are introduced to solve the principle and procedure of kinetic parameters. The precision and error of experimental data, the number of experimental points and so on are analyzed in detail, which affect the calculation error of the above methods. The results show that fourth-order Runge-Kutta method and numerical integration method will not introduce obvious errors in the calculation process, and the calculation results are reliable. In the process of finding the reaction rate by numerical difference, The differences between the kinetic models introduce significant errors and the results are often unreliable.