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Chemical Sciences and Engineering Division

Open-Access Software and Database

Argonne’s Chemical Sciences and Engineering Division offers several open-access programs: one for battery performance and cost estimation (BatPaC), another for thermochemical calculations (ATcT), and another for chemical kinetics calculations (Frhodo).

BatPaC (Battery Performance and Cost Estimation)

BatPaC (Battery Performance and Cost Estimation) is a software modeling tool designed for policymakers and researchers who are interested in estimating the cost of lithium-ion batteries after they have reached a mature state of development and are being manufactured in high volumes. The tool captures the interplay among the material properties, cell and pack design, and cost of these batteries for transportation applications. BatPaC comes with a library of several lithium-ion battery chemistries and default inputs for all the parameters specified in different manufacturing areas of a factory.

ATcT (Active Thermochemical Tables)

The ATcT (Active Thermochemical Tables) database is a new paradigm of how to develop accurate, reliable, and internally consistent thermochemical values (such as enthalpies of formation, Gibbs energies of formation, bond dissociation energies, reaction enthalpies, etc.) for stable, reactive, and transient chemical species by utilizing to the fullest all available experimental measurements as well as state-of-the art theoretical data.

Frhodo

Frhodo is an open-source Python application to simulate experimental data and optimize chemical kinetics mechanisms by using Cantera as its chemistry solver. Frhodo’s easy-to-use graphical user interface provides automatic graphical feedback when changes are made to a mechanism by simulating the experiment with either an incident shock or 0D reactor. Optimization of mechanisms can either be performed by hand or through a highly customizable machine-learning optimization routine.