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The Computational Chemistry Consortium (C3) is dedicated to leading the advancement of combustion and emissions modeling. The C3 cluster combines the expertise of different groups involved in combustion research aiming to refine existing chemistry models and to develop more efficient tools for the generation of surrogate and multi-fuel mechanisms, and suitable mechanisms for CFD applications. In addition to the development of more accurate kinetic models for different components of interest in real fuel surrogates and for pollutants formation (NOx, PAH, soot), the core activity of C3 is to develop a tool capable of merging high-fidelity kinetics from different partners, resulting in a high-fidelity model for a specific application. A core mechanism forms the basis of a gasoline surrogate model containing larger components including n-heptane, iso-octane, n-dodecane, toluene and other larger hydrocarbons.

Ammonia is a promising carbon-free alternative fuel for use in combustion systems. The main associated challenges are its relatively low reactivity and high NOx emissions compared to conventional fuels. Therefore, the combustion behaviour of ammonia and ammonia blends still needs to be better understood over a wide range of conditions. To this end, a comprehensive chemical kinetic mechanism C3MechV3.4, which is an update of C3MechV3.3, has been developed for improved predictions of the combustion of ammonia and ammonia blends. C3MechV3.4 has been validated using a wide range of experimental results for pure ammonia and ammonia/hydrogen, ammonia/methanol and ammonia/n-heptane blends. These validations target different data sets including ignition delay times, species profiles measured as a function of time, and/or temperature and laminar flame speeds over a wide range of conditions.