DETERMINATION OF RATE CONSTANTS FOR COMPLEX KINETICS MODELS
DETERMINATION OF RATE CONSTANTS FOR COMPLEX KINETICS MODELS
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DOI：
10.1021/i160024a008
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发表时间：
1967-01-01
期刊：
影响因子：
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通讯作者：
BISCHOFF, KB
中科院分区：
文献类型：
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作者：
HIMMELBLAU, DM;JONES, CR;BISCHOFF, KB
描述了一种用面向用户的迭代方法确定复杂反应的动力学机械系数的方法。表示反应体系的微分方程在因变量上可以是非线性的，但在系数上必须是线性的。对于时间步长序列的模型的直接积分允许通过最大化多变量相关系数来估计模型系数，这与最小化加权偏差的平方和相同。对三种加权方案进行了比较。仿真研究和实际数据测试表明，该方法是有效的。
A method of determining kinetic rote coefficients for complex reactions by user-oriented iterative methods is described. The differential equations representing the reaction system may be nonlinear in the dependent variable but must be linear in the coefficients. Direct integration of the model for a sequence of time steps permits the model coefficients to be estimated by maximizing the multivariate correlation co-efficient, which is the same as minimizing the sum of the squares of the weighted deviations. Three weighting schemes are compared. Simulations studies and tests with actual data indicate that the proposed technique is effective.