On sparse identification of complex dynamical systems: A study on discovering influential reactions in chemical reaction networks

TL;DR

This paper presents a hybrid sparse-learning method to identify influential reactions in chemical networks, enabling reduced models that maintain accuracy across various conditions, with minimal computational effort.

Contribution

It introduces a novel hybrid black-box, white-box approach for sparse identification of influential reactions in complex chemical reaction networks, specifically for combustion applications.

Findings

Identified influential reactions consistent with existing chemical kinetics knowledge.

Generated reduced mechanisms that perform comparably to full mechanisms across diverse conditions.

Demonstrated the method's efficiency and effectiveness in analyzing complex dynamical systems.

Abstract

A wide variety of real life complex networks are prohibitively large for modeling, analysis and control. Understanding the structure and dynamics of such networks entails creating a smaller representative network that preserves its relevant topological and dynamical properties. While modern machine learning methods have enabled identification of governing laws for complex dynamical systems, their inability to produce white-box models with sufficient physical interpretation renders such methods undesirable to domain experts. In this paper, we introduce a hybrid black-box, white-box approach for the sparse identification of the governing laws for complex, highly coupled dynamical systems with particular emphasis on finding the influential reactions in chemical reaction networks for combustion applications, using a data-driven sparse-learning technique. The proposed approach identifies a set of influential reactions using species concentrations and reaction rates,with minimal computational cost without requiring additional data or simulations. The new approach is applied to analyze the combustion chemistry of H2 and C3H8 in a constant-volume homogeneous reactor. The influential reactions determined by the sparse-learning method are consistent with the current kinetics knowledge of chemical mechanisms. Additionally, we show that a reduced version of the parent mechanism can be generated as a combination of the significantly reduced influential reactions identified at different times and conditions and that for both H2 and C3H8 fuel, the reduced mechanisms perform closely to the parent mechanisms as a function of the ignition delay time over a wide range of conditions. Our results demonstrate the potential of the sparse-learning approach as an effective and efficient tool for dynamical system analysis and reduction. The uniqueness of this approach as applied to combustion systems lies in the ability to identify influential reactions in specified conditions and times during the evolution of the combustion process. This ability is of great interest to understand chemical reaction systems.