Hybrid Chemical and Data-Driven Model for Stiff Chemical Kinetics Using a Physics-Informed Neural Network

Abstract

Models of chemical kinetic processes, comprising systems of stiff ordinary differential equations (ODEs), are essential for modeling important chemical reactions relevant to drinking water chemistry, such as disinfectant decay and disinfection byproduct formation. However, the accuracy of these models can be inhibited by (1) the challenge of fully describing the chemical reaction system, and (2) additional chemical reactions occurring in actual environmental settings that were not accounted for in the laboratory conditions used to develop and calibrate the models. This study proposes the use of a Physics-Informed Neural Network framework, utilizing the eXtreme Theory of Functional Connections (X-TFC) technique to create a hybrid chemical- and data-driven model that incorporates data and the underlying system of ODEs into the trained model in order to increase the accuracy of the predicted chemical concentrations.

Keywords

• water quality modeling
• physics-informed neural network
• stiff differential equations