arXiv:2606.14729physics.comp-phcs.LG2026-06

用机器学习自动构建燃烧反应器网络,大幅加速模拟且保持精度。

Machine Learning-Driven Chemical Reactor Network Modeling of the Sandia-D Flame

论文配图:Machine Learning-Driven Chemical Reactor Network Modeling of the Sandia-D Flame
图 1 · 摘自论文原文
  • 通过主成分分析与聚类,从高维数据中提取物理可解释的火焰区域作为初始反应器图。
  • 优化后的7反应器网络在30次模拟中实现最高温预测R²达0.7945,速度提升6000倍。
  • 无需人工设计,适合需要高效燃烧模拟的研究者或工程应用。

湍流燃烧模拟对众多科学与工程系统至关重要,但其复杂的多尺度、多物理场行为导致直接模拟成本过高,通常不可行。等效反应器网络(ERN)方法通过用多个低成本的0维和1维化学反应器替代多维湍流模拟,以牺牲简化流动物理为代价保留详细化学过程,提供一种代理模型。然而,其构建仍具挑战,常依赖专家分析或自动化方法,后者往往牺牲精度。本文提出一种全自动机器学习辅助框架,用于构建砂岩-D甲烷/空气火焰的ERN。首先使用主成分分析将高维热化学计算流体动力学(CFD)数据降维至低维隐空间,再通过k-means聚类识别出具有物理意义的火焰区域,用于初始化反应器网络图。随后,利用围绕非可微的Cantera反应器模拟的有限差分梯度下降法对初始结构进行优化。在覆盖不同引燃温度与进口气体甲烷浓度的30次RANS模拟中,优化后的7反应器ERN实现了最大温度R²得分为0.7945,同时相比CFD求解器获得约6000倍的速度提升。出口一氧化碳预测仍具挑战,最终R²为-0.4183,但较未优化聚类初始化显著改善。结果表明,无监督热化学特征提取可有效提供物理启发的初始结构,而基于梯度的优化能显著提升预测精度,无需人工设计反应器网络。

原文摘要 · Abstract (English)

Turbulent combustion simulations are crucial for many scientific and engineering systems. However, the high cost to fully resolve the complex multiscale and multiphysics behavior makes direct simulation typically infeasible. The equivalent reactor network (ERN) approach attempts to improve computational efficiency by replacing a multidimensional turbulent simulation with a series of much cheaper 0-D and 1-D chemical reactors, providing a surrogate model that retains detailed chemistry at the cost of simplified flow physics. However, their development remains a challenge, often requiring either expert analysis, or automated approaches that sacrifice accuracy. In this work, we develop an automated machine-learning-assisted framework for constructing ERNs of the Sandia-D turbulent methane/air flame. Principal component analysis is first used to reduce high-dimensional thermochemical computational fluid dynamics (CFD) data to a low-dimensional latent space, where k-means clustering identifies physically interpretable flame regions used to initialize a reactor-network graph. This initialization is then refined using finite-difference gradient descent wrapped around non-differentiable Cantera reactor simulations. Across 30 RANS simulations spanning a range of pilot temperatures and inlet methane compositions, the optimized 7-reactor ERN achieves a maximum-temperature $R^2$ score of 0.7945 while preserving a $\sim6000\times$ speedup over the CFD solver. Outlet CO prediction remains more challenging, with a final $R^2$ score of $-0.4183$, but improves substantially from the unoptimized clustering initialization. These results show that unsupervised thermochemical feature extraction can provide effective physics-informed initializations for ERN construction, while gradient-based refinement can significantly improve predictive accuracy without manual reactor-network design.

燃烧模拟机器学习反应器网络高效计算

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。