Modeling and simulation play key enabling roles in accelerating the transition away from carbon-intensive and environmentally disruptive energy and chemical technologies. In applications such as energy storage and conversion and catalytic chemical processing, modeling and simulation help identify material requirements, rate-limiting chemical 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. However, such software tools have not, in recent years, kept pace with the increasing chemical complexity and interdisciplinarity of advanced technology solutions. In particular, increasingly novel chemistries in batteries, catalytic reactors, and chemical separators require new constitutive models, multi-scale techniques, and material parameters. Software frameworks must rigorously connect thermodynamics, kinetics, and transport properties, but must also be flexible enough to incorporate new material models and mechanisms without requiring significant simulation 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 energy 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. Written in C++, Cantera provides a modern, object-oriented, extensible programming tool for multi-species and/or multi-phase phenomena. The software provides a library of generalizable function calls, which automates calculations to support flexible modeling of complex thermo-kinetic and transport phenomena. The software is widely adopted in the combustion community, but thus far has only limited adoption in fields such as electrochemistry and catalysis, where it could have significant impact. In this presentation, we will make the case for Cantera as a generalized and flexible tool for modeling complex phenomena in a range of energy technologies. The presentation will give an overview of Cantera and its current capabilities and demonstrate the use of Cantera in applications including battery degradation, lithium-sulfur battery design, and catalytic reactor modeling.

Cantera: an open source software tool for integrating complex thermo-chemistry into device-level simulations

ACS Fall 2020 Virtual Meeting

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