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pyMARS: automatically reducing chemical kinetic models in Python

Phillip Mestas, Parker Clayton, Kyle Niemeyer
2019 Journal of Open Source Software  
Numerical simulations of reacting fluid flows rely on accurate chemical kinetic models to describe the participating chemical species and elementary reactions through which they interact.  ...  In the field of combustion, kinetic models for molecules relevant to transportation fuels (e.g., gasoline, diesel, jet fuel) can contain thousands of species and tens of thousands of elementary reactions  ...  ., (2019). pyMARS: automatically reducing chemical kinetic models in Python. Journal of Open Source Software, 4(41), 1543. https://doi.org/10.21105/joss.01543  ... 
doi:10.21105/joss.01543 fatcat:drf7ts6bbvfkxbu2gpiqzfxcbm

Incorporating detailed chemistry in reactive-flow simulations by exploiting system stiffness and processor architecture (talk given at CU Boulder) [article]

Kyle Niemeyer
2018 Figshare  
This talk will summarize work on complementary efforts to reduce the computational expense of chemical kinetics on modern processing architectures.  ...  In a typical reacting-flow solver, the ODEs involving chemical kinetics at each spatial location are decoupled by operator splitting, allowing each to be solved concurrently.  ...  development: Python & Cantera-based, opensource version of MARS for automatically reducing chemical kinetic models Implicit algorithms require: • Jacobian evaluation with finite differences: cost scales  ... 
doi:10.6084/m9.figshare.6025244.v1 fatcat:drjqq4zug5fyto6anhlxdtvxci