用计算奇异值摄动方法简化复杂化学反应动力学模型  

Construction of reduced machanism of complex chemical reaction kinetics with CSP method

作　　者：钱祉祺[1] 刘智勇[2] 贺元元[3] 

机构地区：[1]四川大学高分子科学与工程学院,四川成都610065 [2]四川大学化学工程学院,四川成都610065 [3]中国空气动力研究与发展中心,四川绵阳621000

出　　处：《计算机与应用化学》2006年第4期333-336,共4页Computers and Applied Chemistry

摘　　要：介绍了用于简化化学反应动力模型的计算奇异值摄动方法(CSP),给出了其基本思想与具体计算方法,然后用该方法来对一氧化碳／氢气在空气中燃烧的化学反应、激波管中甲烷的点火燃烧反应实例进行了简化。从计算结果看,CSP方法是一种比较有效的化学反应模型简化方法,用该方法简化得出的简化模型不仅减少了微分求解的组分数目,而且保持了较高的计算精度,能有效提高计算效率,具有较强的工程实际价值。Computational Singular Perturbation method （CSP）, useful for reducing complex chemical reaction kinetics, is introduced in this paper. With basic idea and detailed algorithm presented, this method is exemplified to simplify two reactions, i. e. , the carbon monoxide/hydrogen/air combustion reaction and the combustion reaction of methane in a shock tube. The results show that thanks to the CSP method, the number of the reaction species which should be solved with differential equations can be significantly reduced in the simplified model, and the simplified model is also of high aeuaraey in simulation, which indicates the valuable prospect of CSP method in engineering practice.

关 键 词：化学动力学 简化化学反应动力模型 计算奇异值摄动方法 

分 类 号：O241[理学—计算数学] O643[理学—数学]