摘要
提出并采用“实验数据拟合－积分最小二乘法”，由等温反应体系中各组分组成随时间变化的实验数据，无需迭代计算即可有效地估计各种复杂反应的速率常数。该方法首先对实验数据进行多项式拟合，将各组分的多项式拟合式代入反应动力学方程，再采用积分最小二乘法可得到两种类型的复杂反应速率常数估算式。采用该方法对苯热裂解脱氢为联苯和三苯基反应以及对含有可逆反应的单分子反应系统的反应速率常数进行了估计，计算结果与实验值吻合很好。还对重油加氢裂化集总反应速率常数的估计进行了探讨。
The determination of the rate constants for a complex chemical reaction under a constant temperature with the composition data of the components in the reaction system vs.reaction time,an effective procedure known as“Experimental Data Fitted Integral Least Square Method” was proposed without any iteration.The experimental data are to fit with the polynomials at first,and then the integral least square method is applied to the reaction kinetics equations with the polynomials for the components.The equations estimating the rate constants were offered for two types of reaction kinetics equations.The method was successfully applied to the estimation of the rate constants in the reaction equations of pyrolysis and dehydrogenation of benzene into phenylbenzene and triphenyl,and also the mono molecular reaction system involving reversible reactions.The kinetics simulation results were in accord with the experimental data.The estimation of the rate constants and product distribution functions in lumping reaction kinetics equations for hydrocracking of heavy oil is also discussed.
出处
《石油学报（石油加工）》
EI
CAS
CSCD
北大核心
1996年第3期61-66,共6页
Acta Petrolei Sinica(Petroleum Processing Section)
