Madison, Wisconsin—December 28, 2021—The Computational Chemistry Consortium (C3) has published a new detailed kinetic model for surrogate fuels, C3MechV3.3. C3 is led by Convergent Science, with a research team of prominent chemical kinetics experts from NUI Galway, Lawrence Livermore National Laboratory, Politecnico di Milano, RWTH Aachen University, and Argonne National Laboratory. Version 3.3 of C3Mech is the culmination of three years of joint research under the first phase of the consortium, funded by industry partners in the automotive and heavy-duty sectors.

C3MechV3.3 consists of 3,761 species and 16,522 reactions, containing detailed chemistry for small species including hydrogen, syngas, natural gas, methanol, ethanol, and dimethyl ether. In addition, the mechanism incorporates important surrogate fuel components for gasoline, diesel, and jet fuel, as well as NO_x and PAHs. The model has been validated against an expansive set of experimental data for many fuels and blends over a wide range of temperatures, pressures, and equivalence ratios. With model extraction and reduction tools, various surrogate fuel mechanisms can be generated from C3MechV3.3 for use in computational fluid dynamics (CFD) simulations.

“The Computational Chemistry Consortium has allowed us to bring together sub-mechanisms from various research groups that reliably simulate hydrogen, syngas, natural gas, gasoline, and diesel combustion as well as soot formation in a single kinetic model,” said Henry Curran, C3’s Chief Technical Advisor. “These sub-mechanisms contain accurate descriptions of the pyrolysis and oxidation of these fuels, or components necessary for surrogate fuels, including polycyclic-aromatic species and oxygenated species such as methanol, ethanol, and dimethyl ether. This is the first time that the combustion community has developed and validated such a mechanism in a self-consistent, comprehensive, and hierarchical way.”

Kelly Senecal, Director and Co-Founder of C3, explained how impactful C3Mech could be. “This first-of-its-kind mechanism presents a valuable opportunity to the research community. Having access to such a comprehensive and well-validated chemical model enables researchers to perform accurate, reliable simulations exploring low-carbon, carbon-neutral, and carbon-free fuels. Ultimately, the C3 mechanism has the potential to spur meaningful progress in the decarbonization of sectors all across industry.”

C3Mech is now available for the public to download on the C3 website. In addition, the open access paper detailing the formulation and validation of C3MechV3.3 is available from the journal Applications in Energy and Combustion Science.