未知动力学模型的化学反应过程的解析  

Resolution of Chemical Reaction Process with Unknown Kinetic Model

作　　者：朱仲良[1] 赵怡[1] 程文治[1] 李通化[1] 

机构地区：[1]同济大学化学系,上海200092

出　　处：《高等学校化学学报》2003年第9期1572-1576,1581,共6页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:29975019);同济大学理科科技发展基金

摘　　要：采用迭代目标转换因子分析法(ITTFA)解析动力学模型未知的化学反应过程中的动力学-光谱数据矩阵,获得了各组分的动力学谱.基于体系中各组分间的等吸收点等光谱特征,提出并建立了一种新的初始迭代矢量的方法.利用该方法解析了动力学模型未知且各组分均有吸收的两步连续反应的模拟数据矩阵,并对最终产物无吸收的水杨酸水溶液电降解反应过程中测得的数据矩阵进行解析,获得了可靠的结果.Iterative target transformation factor analysis was applied to resolve the kinetic-spectral data matrix monitored in the process of spectroscopic reaction of unknown kinetic model and the kinetic spectrum of each component is obtained. A novel approach was proposed to estimate the initial vectors based on the spectral features such as the isoabsorptive point of the relative component in the system. With the proposed approach, the simulated data matrix for a two-step consecutive reaction in which every component had absorption were successfully resolved. The data matrix measured in the electrodegradation process of salicylic acid, in which the final product has no absorption, can also be resolved with a satisfying result.

关 键 词：未知动力学模型 化学反应过程 解析 迭代目标转换因子分析 动力学-光谱数据矩阵 水杨酸 电降解反应 等吸收点 

分 类 号：O625.511[理学—有机化学] O643.1[理学—化学]