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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.

A set of reduced chemical mechanisms was developed for use in multi-dimensional engine simulations of premixed gasoline combustion. The detailed Primary Reference Fuel (PRF) mechanism (1034 species, 4236 reactions) from Lawrence Livermore National Laboratory (LLNL) was employed as the starting mechanism. The detailed mechanism, referred to here as LLNL-PRF, was reduced using a technique known as Parallel Direct Relation Graph with Error Propagation and Sensitivity Analysis. This technique allows for efficient mechanism reduction by parallelizing the ignition delay calculations used in the reduction process. The reduction was performed for a temperature range of 800 to 1500 K and equivalence ratios of 0.5 to 1.5. The pressure range of interest was 0.75 bar to 40 bar, as dictated by the wide range in spark timing cylinder pressures for the various cases. In order to keep the mechanisms relatively small, two reductions were performed.

Using gasoline and diesel simultaneously in a dual-fuel combustion system has shown effective benefits in terms of both brake thermal efficiency and exhaust emissions. In this study, the dual-fuel approach is applied to a light-duty spark ignition (SI) gasoline direct injection (GDI) engine. Three combustion modes are proposed based on the engine load, diesel micro-pilot (DMP) combustion at high load, SI combustion at low load, and diesel assisted spark-ignition (DASI) combustion in the transition zone. Major focus is put on the DMP mode, where the diesel fuel acts as an enhancer for ignition and combustion of the mixture of gasoline, air, and recirculated exhaust gas. Computational fluid dynamics (CFD) is used to simulate the dual-fuel combustion with the final goal of supporting the comprehensive optimization of the main engine parameters.

This paper presents on-the-fly chemical mechanism reduction (termed as dynamic mechanism reduction) for speeding up the chemistry solution for practical internal combustion engine simulations. Small mechanisms are built at each time step which are valid under the local conditions of each cell. The Directed Relation Graph with Error Propagation (DRGEP) algorithm is used for generating local skeletal mechanisms. Dynamic mechanism reduction is combined with adaptive zoning (termed as multi-zone) to achieve good computational speed-up for engine simulations. The accuracy and efficiency of dynamic mechanism reduction is evaluated for a wide range of scenarios including (a) Diesel combustion, (b) Homogeneous Charge Compression Ignition (HCCI) combustion, and (c) Dual fuel combustion.

Detailed chemical kinetics, although preferred due to increased accuracy, can significantly slow down CFD combustion simulations. Chemistry solutions are typically the most computationally costly step in engine simulations. The calculation time can be significantly accelerated using a multi-zone combustion model. The multi-zone model is integrated into the CONVERGE CFD code. At each time-step, the CFD cells are grouped into zones based on the cell temperature and equivalence ratio. The chemistry solver is invoked only on each zone. The zonal temperature and mass fractions are remapped onto the CFD cells, such that the temperature and composition non-uniformities are preserved. Two remapping techniques published in the literature are compared for their relative performance. The accuracy and speed-up of the multi-zone model is improved by using variable bin sizes at different temperature and equivalence ratios.