用物理约束神经网络设计非理想管式反应器,能从少量数据反推反应参数。
FMEnets: Flow, Material, and Energy networks for non-ideal plug flow reactor design
- 构建流体、物料、能量三网联动的物理引导神经网络
- 仅需进出口信息或稀疏测量,就能准确预测状态和反推动力学参数
- 对噪声数据更鲁棒,适合实验数据有限的工业场景
我们提出FMEnets,一种用于非理想管式反应器设计与分析的物理引导机器学习框架。该框架整合了流体流动(Navier-Stokes方程)、反应物传输(物料平衡)和温度分布(能量平衡)的基本控制方程,构建多尺度统一网络模型。模型由三个独立优化的子网络组成,支持正向与逆向问题求解。正向模式下,仅需进/出口气体信息即可预测速度、压力、组分浓度与温度分布;逆向模式下,利用稀疏的多停留时间测量数据,同时推断未知动力学参数与系统状态。FMEnets可实现为基于传统MLP的FME-PINNs或基于Kolmogorov-Arnold网络的FME-KANs。消融实验表明架构至关重要:在无噪声条件下,两者精度与速度相当;但在有噪声时,FME-KANs更具鲁棒性。框架应用于三种不同反应场景,与有限元模拟对比,未知动力学参数相对误差低于2.5%。该方法不仅计算高效,还为融合实验经验、有限噪声数据与物理定律指导反应器设计提供了新路径。
原文摘要 · Abstract (English)
We propose FMEnets, a physics-informed machine learning framework for the design and analysis of non-ideal plug flow reactors. FMEnets integrates the fundamental governing equations (Navier-Stokes for fluid flow, material balance for reactive species transport, and energy balance for temperature distribution) into a unified multi-scale network model. The framework is composed of three interconnected sub-networks with independent optimizers that enable both forward and inverse problem-solving. In the forward mode, FMEnets predicts velocity, pressure, species concentrations, and temperature profiles using only inlet and outlet information. In the inverse mode, FMEnets utilizes sparse multi-residence-time measurements to simultaneously infer unknown kinetic parameters and states. FMEnets can be implemented either as FME-PINNs, which employ conventional multilayer perceptrons, or as FME-KANs, based on Kolmogorov-Arnold Networks. Comprehensive ablation studies highlight the critical role of the FMEnets architecture in achieving accurate predictions. Specifically, FME-KANs are more robust to noise than FME-PINNs, although both representations are comparable in accuracy and speed in noise-free conditions. The proposed framework is applied to three different sets of reaction scenarios and is compared with finite element simulations. FMEnets effectively captures the complex interactions, achieving relative errors less than 2.5% for the unknown kinetic parameters. The new network framework not only provides a computationally efficient alternative for reactor design and optimization, but also opens new avenues for integrating empirical correlations, limited and noisy experimental data, and fundamental physical equations to guide reactor design.
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