(390bc) Integrating Cantera with Matlab: A New Interface for Streamlining Chemical Process Modeling and Simulation

The simulation of chemical reaction systems is a fundamental aspect of process systems engineering. Cantera is an open-source software platform for modeling chemical kinetics, thermodynamics, and species transport, with applications spanning general chemistry, materials science, and process engineering. Written in C++, Cantera provides a modern, object-oriented, and extensible framework for developing flexible models that handle complex multi-species and multi-phase phenomena. While Cantera offers a widely-used Python interface, MATLAB remains a preferred environment for many engineers and researchers due to its powerful analytical and visualization tools. This work presents a novel MATLAB interface for Cantera, designed to seamlessly integrate Cantera’s capabilities with MATLAB, enabling more efficient and intuitive simulation workflows for users in the process systems engineering community.

This work replaced an outdated legacy toolbox with a fully restructured, object-oriented framework that improves usability and memory management. Designed to be turnkey, the new interface minimizes setup complexity, making it accessible to researchers and industry users without requiring extensive programming expertise. A key innovation is the MATLAB-to-C++ interface, which automatically generates function and method definitions from Cantera’s C++ library, ensuring seamless integration and reducing manual coding effort. To enhance accessibility and adoption, the toolbox has been published on MATLAB File Exchange and includes a comprehensive set of interactive MATLAB Live Scripts spanning applications in combustion, catalysis, electrochemistry, and chemical vapor deposition (CVD). Additionally, a new framework for automated updates and documentation generation is being developed so that the toolbox remains synchronized with Cantera’s evolving C++ codebase, reducing long-term maintenance efforts and improving sustainability.

This innovation significantly reduces the learning curve for users, making Cantera more accessible to the broader process systems engineering community. By offering a MATLAB-based platform for simulating chemical reaction systems, this interface opens new possibilities for integrating Cantera into modeling and optimization workflows, enabling faster development of advanced chemical processes.