TChem v2

The TChem toolkit is a software library that enables numerical simulations using complex chemistry and facilitates the analysis of detailed kinetic models. The toolkit provide capabilities for thermodynamic properties based on NASA polynomials, kinetic model reaction rates (both for individual reactions and for species) for gas-phase and surface chemistry. It incorporates methods that can selectively modify reaction parameters for sensitivity analysis and uncertainty quantification. The library contains homogenous batch reactors and plug flow reactor models and implements several functions that provide analytically computed Jacobian matrices necessary for the efficient time advancement and analysis of detailed kinetic models. The software is optimized for manycore and GPU-based computing platforms via the
Kokkos framework.

Software Application

Publications

Cosmin Safta, Habib Najm, Omar Knio, "TChem - A Software Toolkit for the Analysis of Complex Kinetic Models", Sandia Technical Report

Software Contributions Supported by CCS award

Enabled the adoption of the Kokkos infrastructure to enable efficient model evaluation on manycore and GPU-based computing platforms; expanded the library to include heterogenous chemistry and related canonical configurations.

Summary

The TChem toolkit is a software library that enables numerical simulations using complex chemistry and facilitates the analysis of detailed kinetic models.

Last Software Update

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