Madison, Wisconsin—October 30, 2020—The second annual meeting of the Computational Chemistry Consortium (C3) took place virtually on September 22-23, 2020. C3 is a collaboration between industry, academic, and government partners dedicated to advancing combustion and emissions modeling. Researchers from the National University of Ireland Galway, Lawrence Livermore National Laboratory, RWTH Aachen University, Politecnico di Milano, and Convergent Science as well as members of industry from automotive and heavy equipment companies met to discuss the accomplishments from the first two years of the consortium and to establish future research paths.

The consortium is developing the C3 mechanism, a chemical reaction mechanism for hydrocarbon fuels that includes NOx and PAH chemistry to model emissions. This mechanism is slated to be the most accurate and comprehensive reaction mechanism available for automotive fuels.

"The C3 mechanism will be the first publicly available mechanism that includes everything from hydrogen chemistry all the way up to PAH chemistry in a single high-fidelity mechanism," says Dr. Kelly Senecal, director of C3.

The first version of the mechanism, C3MechV1.0, was completed and released to consortium members this past year. Once the mechanism is published, it will be made available to the public on the C3 website. During the annual meeting, the research team discussed the improvements that have been made to the C3 mechanism, which has now reached version 2.1. C3MechV2.1 is currently available for use by C3 industry sponsors and will also be made public in the future. Figure 1 shows an example of C3Mech model predictions versus experimental results for ternary n-heptane/iso-octane/toluene mixtures.

At the meeting, C3 also welcomed a new research team member, Dr. Stephen Klippenstein from Argonne National Laboratory. Going forward, Dr. Klippenstein will be performing high-level ab initio calculations of rate constants in NOx chemistry. In addition to improving the NOx reaction rates this coming year, C3 will also incorporate additional pathways and improve reactions rates for the PAH chemistry to increase the accuracy of the mechanism predictions.