样条函数积分法估测动力学速率常数

ESTIMATION OF KINETICS RATE CONSTANTS BY USING THE SPLINE FUNCTION INTEGRATION

利用样条函数积分估测反应动力学速率常数的方法:动力学微分速率方程通过样条函数积分转化为代数方程,然后用矩阵最小二乘法就可解出速率常数。算例表明,本方法不仅能给出较精确的待估参数值,且较简单、适用于一级或非一级反应系统。

A method is presented for the estimation of rate constants of reaction kinetics by using the spline function integration.The differential kinetic equations are tranformed into algebraical equations by using the spline function integration,and the rate constants are determined by using the matrix least square method.From the calculated results,it is shown that the method is exact, simple and applicable to any kind of first order and non-first order reactions.