| 复杂化学机理简化的关联水平法 |
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| 引用本文： | 蒋勇,邱榕. 复杂化学机理简化的关联水平法[J]. 化学学报, 2010, 68(5): 403-412 |
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| 作者姓名： | 蒋勇 邱榕 |
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| 作者单位： | (中国科学技术大学火灾科学国家重点实验室 合肥 230026) |
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| 基金项目： | 国家自然科学基金(Nos.50676091,50876097);;教育部新世纪优秀人才支持计划(No.NCET-06-0546)资助项目 |
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| 摘 要： | 提出一种组分简化的新方法——关联水平法LOC, 根据LOC算法, 简化机理的构建由任一指定的组分集开始, 采用其它组分对指定组分集生成速率的正规化贡献和正规化Jacobian相结合的方式进行分析, 查明与指定组分集强烈关联的组分集合. 采用LOC法, 对一包含635个基元反应、涉及116种组分的乙烯详细机理进行了简化研究, 构筑了46组分274个基元反应的框架机理、以及21组分14步总包反应的简化机理, 针对预混火焰结构的模拟表明, 构建的框架机理和总包简化机理与详细机理的计算结果具有很好的一致性.
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| 关 键 词： | 简化机理 敏感性分析 直接关系图法 关联水平法 |
| 收稿时间： | 2009-07-07 |
| 修稿时间： | 2009-09-25 |
A Level of Connection Method for Mechanism Reduction of Complex Chemistry |
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| Jiang,Yong,Qiu,Rong. A Level of Connection Method for Mechanism Reduction of Complex Chemistry[J]. Acta Chimica Sinica, 2010, 68(5): 403-412 |
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| Authors: | Jiang Yong Qiu Rong |
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| Affiliation: | (State Key Laboratory of Fire Science, University of Science and Technology of China, Hefei 230026) |
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| Abstract: | A new species reduction method called the Level of Connection(LOC) was proposed and demonstrated.According to the LOC algorithm, a mechanism building procedure was started from the specified"interesting sets"of species.Strongly connected sets of species was identified on the basis of the normalized contribution of one species to the production rates of the sets of species and the normalized Jacobian.The demonstration was performed for a detailed ethylene oxidation mechanism consisting of 116 species and 635... |
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| Keywords: | reduced mechanism sensitivity analysis directed relation graph level of connection |
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