Mathematical modeling in chemistry. Application to water quality problems

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• 作者：Alfredo Bermú ; dez ; ^{alfredo.bermudez@usc.es} ; Luz M. Garcí ; a-Garcí ; a ^{lmgarciagarcia@hotmail.com}
• 关键词：Mathematical modeling ; Chemical kinetics ; Chemical equilibrium ; Lagrange multiplier ; Water quality ; Numerical methods
• 刊名：Applied Numerical Mathematics
• 出版年：2012
• 期刊代码：8_01689274
• 类别：cp
• 出版时间：April, 2012
• 卷：62
• 期：4
• 页码：305-327
• 文件大小：671 K

摘要

This paper deals with mathematical modeling of chemical reaction systems. For the sake of simplicity the stirred tank assumption is made which allows us to remain in the framework of ordinary differential systems. The principles of chemical kinetics are recalled and the equations for the evolution of concentration of the chemical species involved in the reactions are given. The equilibrium of reversible reactions is also characterized. Then the case where low and fast reactions coexist is specifically considered by using asymptotic techniques to obtain limit models. Numerical methods are proposed and the whole methodology is applied to water quality models.