Computational Chemistry Consortium: Surrogate Fuel Mechanism Development, Pollutants Sub-Mechanisms and Components Library 2019-24-0020

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. Moreover, poly-aromatic hydrocarbon modules are developed in addition to a NOx formation module. This work describes the challenges and approach for merging the different modules, discussing and analyzing the results from the model, obtained by comparing with experimental targets typically used for model validation (i.e. ignition delay times, laminar flame speed, species measurements in ideal reactors and flames). The case study here focuses on a gasoline TPRF surrogate, obtained by merging the kinetic modules of the disparate chemistry including hydrocarbon (alkene, alkane, aromatic and PAH species) and NOx chemistry. In addition, this work also describes the effort towards using these mechanisms for practical CFD simulations.