Developing Chemical Kinetic Mechanisms in the Computational Chemistry Consortium

Presented by:

Henry Curran
University of Galway

With ever-tightening emissions regulations and growing interest in alternative fuels, demand is increasing for accurate kinetic models of surrogate components to predict the combustion and emissions of real fuels. The Computational Chemistry Consortium (C3) combines the expertise of different kinetic research groups from universities, national laboratories, and industry to develop comprehensive, well-validated chemical reaction mechanisms. C3 published their new surrogate fuel mechanism, C3MechV3.3, in 2022, and the model has been further optimized to include ammonia, hydrogen/ammonia and hydrogen/n-decane mixtures, and other components in C3MechV4.0. Due to the large size of C3MechV4.0, C3 has developed a mechanism processing tool to extract species and reactions to generate specific surrogate fuels and multi-fuel mechanisms. The extracted mechanisms can be further reduced for use in computational fluid dynamics simulations for a wide range of applications, from internal combustion engines to gas turbines to burners. In this webinar, we will discuss the development and validation of C3MechV4.0 and demonstrate how to use the tools available in CONVERGE Studio to easily extract and reduce mechanisms from C3Mech for use in your CONVERGE simulations.