Automated construction of reduced mechanisms and additive reaction modules
Automated construction of reduced mechanisms and additive reaction modules
复制标题
简化机制和加成反应模块的自动化构建
DOI：
10.1016/j.combustflame.2021.111682
复制
发表时间：
2021
影响因子：
4.4
通讯作者：
Pepiot, Perrine
中科院分区：
文献类型：
--
作者：
Heberle, Lara;Sharma, Pushan;Pepiot, Perrine
自下而上的方法来组装减少燃烧动力学机制提出了一种替代传统的还原技术。而不是依赖于模拟使用详细的机制，以确定一组物种和反应，包括在减少的机制，建议的“建设”算法如下添加按需的方法，其中减少的机制逐步增加与个别反应仔细选择的限制列表中，以适当地捕捉燃烧动态在日益变化的操作条件。首先详细描述了该算法，并通过几个例子探讨了它的特点和性能。在第一个例子中，建立了能够在恒定体积的均相反应器中捕获甲烷/空气自燃的简化机制，并与用传统的基于图形的简化技术产生的机制进行了比较。在第二个例子中，在中等（甲烷）和大（庚烷）的机制规模的算法的选择行为进行了探讨，显示出一些计算优势，使用建筑，自下而上的方法。最后，该算法的灵活性，添加到一个减少的机制，动力学途径，最初没有考虑在还原证明，使用添加一个减少的代表NOx途径上以前获得的甲烷氧化减少的机制作为例子。该算法被发现产生类似的结果相比，减少技术告知详细的机制，同时提供更高的效率和灵活性的最终用户。
A bottom-up approach to assemble reduced combustion kinetics mechanisms is proposed as an alternative to conventional reduction techniques. Rather than relying on simulations using detailed mechanisms to identify the set of species and reactions to include in the reduced mechanism, the proposed “building” algorithm follows an add-as-needed approach, in which reduced mechanisms are progressively augmented with individual reactions carefully selected among a restricted list in order to properly capture combustion dynamics in increasingly varied operating conditions. The algorithm is first described in details, and its characteristics and performance are explored through several examples. In a first example, reduced mechanisms able to capture methane/air auto-ignition in a constant volume homogeneous reactor are built, and compared to those generated with a conventional graph-based reduction technique. In the second example, the selection behavior of the algorithm is explored at the medium (methane) and large (heptane) mechanism scale, showing some computational advantage in using a building, bottom-up approach. Finally, the flexibility of the algorithm to add, onto a reduced mechanism, kinetic pathways that were initially not considered in the reduction is demonstrated, using the addition of a reduced representation of NO x pathways on a previously obtained methane oxidation reduced mechanism as example. The algorithm is found to yield similar results compared to reduction techniques informed by detailed mechanisms, while providing increased efficiency and flexibility to the end-user.
用于基于速率的反应机制生成的动态修剪
影响因子：
4.3
作者：
Kehang Han;W. Green;R. West
通讯作者：
R. West
用于计算流体动力学应用的化学动力学机理分析还原的全自动程序
影响因子：
7.4
作者：
Cazères, Quentin;Pepiot, Perrine;Riber, Eleonore;Cuenot, Bénédicte
通讯作者：
Cuenot, Bénédicte