Machine Learning-Assisted Discovery of Flow Reactor Designs

TL;DR

This paper introduces a machine learning-assisted method combining high-dimensional parameterisation, CFD, and Bayesian optimisation to design advanced flow reactors with improved performance and sustainability.

Contribution

It presents a novel integrated approach for reactor design that leverages machine learning, high-dimensional parameterisation, and flow dynamics principles to optimize complex geometries.

Findings

Achieved 60% performance improvement over conventional reactor designs.

Identified key design features that enhance mixing and flow dynamics.

Demonstrated the effectiveness of AI-driven design in complex reactor geometries.

Abstract

Additive manufacturing has enabled the fabrication of advanced reactor geometries, permitting larger, more complex design spaces. Identifying promising configurations within such spaces presents a significant challenge for current approaches. Furthermore, existing parameterisations of reactor geometries are low-dimensional with expensive optimisation limiting more complex solutions. To address this challenge, we establish a machine learning-assisted approach for the design of the next-generation of chemical reactors, combining the application of high-dimensional parameterisations, computational fluid dynamics, and multi-fidelity Bayesian optimisation. We associate the development of mixing-enhancing vortical flow structures in novel coiled reactors with performance, and use our approach to identify key characteristics of optimal designs. By appealing to the principles of flow dynamics, we rationalise the selection of novel design features that lead to experimental plug flow performance improvements of 60% over conventional designs. Our results demonstrate that coupling advanced manufacturing techniques with `augmented-intelligence' approaches can lead to superior design performance and, consequently, emissions-reduction and sustainability.