Abstract
The TChem toolkit is an object-oriented C++ software library that enables numerical simulations using complex chemistry and facilitates the analysis of detailed kinetic models. The toolkit provides capabilities for thermodynamic properties and gas-phase and surface chemistry. The computations rely on the Kokkos framework for parallel execution on many-core and GPU-based platforms. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525. SAND2021-2752 O
- Developers:
-
Kim, Kyungjoo [1][2][3] ; Safta, Cosmin [1][2][3] ; Diaz-Ibarra, Oscar [1][2][3]
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
- Release Date:
- 2020-10-19
- Project Type:
- Open Source, Publicly Available Repository
- Software Type:
- Scientific
- Programming Languages:
-
C++
- Version:
- 2.0
- Licenses:
-
BSD 2-clause "Simplified" License
- Sponsoring Org.:
-
USDOEPrimary Award/Contract Number:NA0003525USDOEPrimary Award/Contract Number:AC04-94AL85000
- Code ID:
- 64921
- Site Accession Number:
- SCR 1399.1
- Research Org.:
- Sandia National LaboratoriesSandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
- Country of Origin:
- United States
Citation Formats
Kim, Kyungjoo, Safta, Cosmin, and Diaz-Ibarra, Oscar H.
TChem 2.0.
Computer Software.
https://github.com/sandialabs/TChem.
USDOE, USDOE.
19 Oct. 2020.
Web.
doi:10.11578/dc.20210930.4.
Kim, Kyungjoo, Safta, Cosmin, & Diaz-Ibarra, Oscar H.
(2020, October 19).
TChem 2.0.
[Computer software].
https://github.com/sandialabs/TChem.
https://doi.org/10.11578/dc.20210930.4.
Kim, Kyungjoo, Safta, Cosmin, and Diaz-Ibarra, Oscar H.
"TChem 2.0." Computer software.
October 19, 2020.
https://github.com/sandialabs/TChem.
https://doi.org/10.11578/dc.20210930.4.
@misc{
doecode_64921,
title = {TChem 2.0},
author = {Kim, Kyungjoo and Safta, Cosmin and Diaz-Ibarra, Oscar H.},
abstractNote = {The TChem toolkit is an object-oriented C++ software library that enables numerical simulations using complex chemistry and facilitates the analysis of detailed kinetic models. The toolkit provides capabilities for thermodynamic properties and gas-phase and surface chemistry. The computations rely on the Kokkos framework for parallel execution on many-core and GPU-based platforms. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525. SAND2021-2752 O},
doi = {10.11578/dc.20210930.4},
url = {https://doi.org/10.11578/dc.20210930.4},
howpublished = {[Computer Software] \url{https://doi.org/10.11578/dc.20210930.4}},
year = {2020},
month = {oct}
}