pyMARS: automatically reducing chemical kinetic models in Python

Abstract

Chemically reacting fluid flows occur in a diverse range of scientific and engineering fields, including combustion and fire, atmopsheric and oceanic fluid flows, electrochemical devices, heterogeneous catalysis, materials processing, and astrophysical fluid dynamics. 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. However, as models grow in detail they also grow in size, adding more species and reactions to capture intermediates and pathways. 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 (T. Lu & Law, 2009). Incorporating such models into multidimensional computational fluid dynamics simulations is practically impossible, due to the associated computational expense.