Modeling and simulation play key enabling roles in accelerating the transition away from carbon-intensive and environmentally disruptive energy and chemical technologies, by helping identify material requirements, rate-limiting processes, and improved device designs to facilitate technological advances. As such, robust, generalized, and widely-available chemical simulation tools are essential to scientific discovery and associated technology development. Software frameworks must rigorously connect thermodynamics, kinetics, and transport properties, but must also be flexible enough to incorporate new models and mechanisms without requiring significant code changes. Without this capability, developing and incorporating new model phenomena can become too costly, meaning that modeling and simulation go under-utilized as a tool to bring chemical processing technologies to market.<br/><br/>This presentation gives an overview of Cantera, an open-source software package for problems involving chemical kinetics, thermodynamics, and species transport, with broad applications in chemistry, materials science, and engineering. Cantera provides a modern, object-oriented, extensible programming tool for multi-species and/or multi-phase phenomena. The software provides generalizable function calls to automate calculations to support flexible model development. In particular, Cantera can be a cornerstone tool for seamlessly linking atomistic simulation results for catalytic mechanism development with continuum-scale application models and broader societal impacts resulting from associated technology development. The presentation will give an overview of Cantera and its current capabilities in catalysis, covering the thermodynamic and kinetic theory implemented, application codes such as packed bed and plug flow reactor simulations, and demonstrating the ability to directly implement atomistic-scale calculation results in continuum-scale application codes.

Cantera: An open source software tool for integrating complex thermo-chemistry into continuum-scale catalysis simulations

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.