基于连串反应在线光谱监测数据的动力学曲线拟合及速率常数的估计  

Rate Constants Estimating and Kinetics CurvesFitting Based on Data Matrix on Line SpectralMonitor in Consecutive Reaction System

作　　者：陈迪钊[1] 梁逸曾[2] 

机构地区：[1]怀化师范高等专科学校化学系,湖南怀化418008 [2]中南大学化学化工学院,湖南长沙410083

出　　处：《计算机与应用化学》2002年第4期399-401,408,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金(29875007)

摘　　要：基于连串反应在线光谱监测的二阶数据阵,本文提出了一个能准确估计两步连串反应速率常数和解析各组分光谱及浓度变化曲线的方法。以本文方法对一个仿真的三组分连串反应光谱随时间变化的响应阵进行了解析。准确估计了这一连串反应的两步反应的速率常数,并得到了与原纯光谱和浓度曲线完全吻合的解析结果。证明本文方法对满足速率方程的反应体系,求解速率常数和各组分的纯光谱及真实浓度的变化是一种十分有效的方法。A new method for estimating the rate constants and kinetics curves of consecutive reaction is developed in this paper. The method is based on two - dimensional data matrix obtained by direct spectral monitor in reaction system. It has been applied to an emulational system for two step consecutive reaction of three components. The rate constants of two step reaction can be exactly estimated and the pure spectra and the pure concentration profiles are resolved, respectively. The results show that the method is very efficient, if the rate equations can express correctly the reaction system. It is worth noting that the proposed method can be also applied to reaction system of more consecutive steps.

关 键 词：在线光谱监测数据 曲线拟合 化学计量学 动力学 连串反应 速率常数 光谱解析 化学反应 

分 类 号：O643.1[理学—物理化学] O657.3[理学—化学]