Modeling of chemical kinetics in gases

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• 作者：A. A. Belov ; N. N. Kalitkin ; L. V. Kuzmina
• 关键词：chemical kinetics ; reaction constants ; hydrogen combustion ; numerical method
• 刊名：Mathematical Models and Computer Simulations
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：9
• 期：1
• 页码：24-39
• 全文大小：
• 刊物类别：Mathematics and Statistics
• 刊物主题：Mathematical Modeling and Industrial Mathematics; Simulation and Modeling;
• 出版者：Pleiades Publishing
• ISSN：2070-0490
• 卷排序：9

文摘

Some temperature dependences of reaction rate constants have been derived from the laws of quantum mechanics. Chemical reference data have been revealed to be usually dissatisfied with these laws. It is shown how similar reference data should be corrected. The constants for the kinetics of hydrogen combustion in oxygen are corrected as an example. A specialized method for the numerical solution of chemical kinetics problems has been developed. It represents an explicit algorithm, which appreciably surpasses the known methods in simplicity, precision, and robustness.