Madison, WisconsinㅡMarch 5, 2026ㅡThe Computational Chemistry Consortium (C3) has published an updated
version of their detailed kinetic model for surrogate fuels, C3MechV4.0.1. C3 is led by Convergent Science, with a
research team comprised of chemical kinetic experts from the University of Galway, Lawrence Livermore National
Laboratory, Politecnico di Milano, and RWTH Aachen University. Version 4.0.1 of C3Mech builds on the previous
version, C3MechV3.3, adding and refining chemistry for zero-carbon, low-carbon, and carbon-neutral fuels.
C3MechV4.0.1 contains 4,983 species and 21,653 reactions. A variety of new species were added, including ammonia,
carbonate chemistry for battery solvent modeling, cyclopentane, cyclohexane, xylene, and alpha-methyl naphthalene.
The validation for the updated mechanism also included a particular emphasis on fuel mixtures, such as ammonia
blends with hydrogen, methane, methanol, and n-heptane, as well as hydrogen/n-decane and
methane/n-decane mixtures.
In addition to the new species, C3Mech has continued to be refined to improve the accuracy of the mechanism for
hydrogen, syngas, natural gas, gasoline, and diesel surrogates.
“For each new version of C3Mech, not only are we adding species, but we’re constantly updating the rate constants
for reactions already present to make the mechanism more accurate and predictive,” says Professor Henry Curran, C3
Technical Director. “As we work to increase efficiency and reduce emissions, we’re pushing the bounds of
predictability—we’re simulating conditions that haven’t been studied before. But when our mechanisms are used in
those conditions, they’re still predictive because of our efforts to use accurately derived rate constants. Those
improvements are a big part of what makes version 4.0.1 better than version 3.3.”
All published versions of C3Mech are made freely and publicly available, a practice that is a core tenet of the
consortium.
“Our goal when we founded C3 was to help support global combustion research by making the models we developed
widely available,” says Dr. Kelly Senecal, Co-Founder and Executive Director of C3. “Sharing these kinds of
innovative tools benefits everyone because they offer a valuable pathway to developing more efficient and more
sustainable transportation and energy technologies. The updated version of C3Mech will allow researchers around the
world to study a broader range of renewable fuels and fuel blends more accurately.”
C3MechV4.0.1 is now available to download on the
C3 website. In addition, the details of the formulation and
validation of C3MechV4.0.1 have been published in the journal
Applications in Energy and Combustion Science.
Computational fluid dynamics simulation of combustion in a gas turbine, run with CONVERGE CFD software.
About C3
The Computational Chemistry Consortium brings together industry, academic, and government partners. Through
knowledge sharing, recurring meetings, and financial support, the consortium is dedicated to providing the most
accurate and comprehensive computational chemistry combustion and emissions models, tools, and mechanisms to the
combustion industry.
About Convergent Science
Headquartered in Madison, Wisconsin, Convergent Science is a global leader in computational fluid dynamics (CFD) software. Our mission is to enable our customers to perform revolutionary CFD simulations by creating accurate, versatile, user-friendly software and providing unparalleled support.
Our flagship product, CONVERGE, is an innovative CFD software that eliminates the grid generation bottleneck through autonomous meshing. With a suite of advanced physical models, fully coupled detailed chemistry, and the ability to easily accommodate moving geometries, CONVERGE is transforming the CFD industry and shifting the paradigm toward predictive simulations.
