燃烧化学动力学模型简化的优化方法
An optimization approach to kinetic model reduction for combustion chemistry
摘要：
当基于详细化学反应机理的完全对流-扩散-反应模拟的计算时间太长时，模型简化方法是相关的。在这篇文章中，我们回顾了一个模型简化方法的基础上优化的轨迹，并显示其适用于现实的燃烧模型。与大多数模型降阶方法一样，它基于反应系统动力学中的时间尺度分离来识别慢不变流形上的点。流形上的点的数值近似是通过求解半无限优化问题来实现的，其中动力学作为约束进入问题。证明存在的一个解决方案的任意选择的维度的简化模型（慢流形）的情况下，包括热化学考虑适当的地图的属性，现实的燃烧模型。模型降阶方法最后应用于三个模型的基础上现实的反应机制：1。臭氧分解作为一个小的测试案例; 2.简化的氢燃烧与另一种模型简化方法的比较; 3.合成气燃烧作为测试案例，包括详细燃烧机理的所有特征。
英文摘要：
Model reduction methods are relevant when the computation time of a full convection-diffusion-reaction simulation based on detailed chemical reaction mechanisms is too large. In this article, we review a model reduction approach based on optimization of trajectories and show its applicability to realistic combustion models. As most model reduction methods, it identifies points on a slow invariant manifold based on time scale separation in the dynamics of the reaction system. The numerical approximation of points on the manifold is achieved by solving a semi-infinite optimization problem, where the dynamics enter the problem as constraints. The proof of existence of a solution for an arbitrarily chosen dimension of the reduced model (slow manifold) is extended to the case of realistic combustion models including thermochemistry by considering the properties of proper maps. The model reduction approach is finally applied to three models based on realistic reaction mechanisms: 1. ozone decomposition as a small test case; 2. simplified hydrogen combustion for comparison with another model reduction method; 3. syngas combustion as a test case including all features of a detailed combustion mechanism.
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