An automatic procedure for the simplification of chemical kinetic mechanisms based on CSP
An automatic procedure for the simplification of chemical kinetic mechanisms based on CSP
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DOI：
10.1016/j.combustflame.2006.03.011
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发表时间：
2006-07-01
影响因子：
4.4
通讯作者：
Najm, Habib N.
中科院分区：
文献类型：
--
作者：
Valorani, Mauro;Creta, Francesco;Najm, Habib N.
开发了一种算法来根据给定的详细动力学机制生成简化的（骨架）动力学机制。当给定化学构型空间中的一组有限采样点 D 时，该算法能够复制用户指定的物种组（从原始组中选择）的动态。简化过程涉及丢弃被认为对一组特定标量的快速和慢速动力学不重要的基本反应和物质。用于决定丢弃哪些基元反应或物质的标准基于计算奇异扰动 (CSP) 方法。该过程涉及将 CSP 分析应用于 D 中的每个点，以及组装简化机制的算法，其有效性扩展到 D 中的所有点，并针对指定标量集进行定制。该算法提供了一种构建全面简化机制的便捷方法，适用于各种参数和燃烧过程。通过为三个甲烷/空气反应系统构建简化机制，证明了这种新算法的有效性：恒压反应器中的自燃、预混合火焰和逆流扩散火焰。 (c) 2006 年燃烧研究所。由爱思唯尔公司出版。保留所有权利。
An algorithm is developed to generate simplified (skeletal) kinetic mechanisms from a given detailed one. The algorithm is able to replicate the dynamics of a user-specified set of species (chosen from the original set) when a finite set of sampling points, D, in the chemistry configuration space is given. The simplification procedure involves discarding elementary reactions and species that are deemed unimportant to the fast and slow dynamics of a set of specific scalars. The criteria used in deciding which elementary reactions or species to discard are based on the computational singular perturbation (CSP) method. The procedure involves applying the CSP analysis to each point in D and an algorithm to assemble the simplified mechanism, the validity of which extends to all points in D and is tailored for the set of specified scalars. This algorithm provides a convenient way to construct comprehensive simplified mechanisms, applicable over a wide range of parameters and combustion processes. The effectiveness of this new algorithm is demonstrated by constructing simplified mechanisms for three methane/air reactive systems: autoignition in a constant-pressure reactor, a premixed flame, and a counterflow diffusion flame. (c) 2006 The Combustion Institute. Published by Elsevier Inc. All rights reserved.