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In this study a 1-dimensional computational model of a Fe-Zeolite catalyst, implementing conservation of mass, species and energy for both gas and catalyst surface phases has been developed to simulate emissions conversion performance. It is applied to both a fresh catalyst and one that has been aged through exposure to the exhaust system of a Heavy Duty Diesel engine performing in the field for 376K miles. Details of the chemical kinetics associated with the various NOx reduction reactions in the two Fe-Zeolite configurations have been examined and correlated with data from a synthetic gas rig test bench. It was found that the Standard reaction, (4NH3 + 4NO + O2 → 2N2 + 6H2O), which is one of the main reactions for NOx reduction, degraded significantly at the lower temperatures for the aged system.

The development of surrogate mixtures that represent gasoline combustion behavior is reviewed. Combustion chemistry behavioral targets that a surrogate should accurately reproduce, particularly for emulating homogeneous charge compression ignition (HCCI) operation, are carefully identified. Both short and long term research needs to support development of more robust surrogate fuel compositions are described. Candidate component species are identified and the status of present chemical kinetic models for these components and their interactions are discussed. Recommendations are made for the initial components to be included in gasoline surrogates for near term development. Components that can be added to refine predictions and to include additional behavioral targets are identified as well. Thermodynamic, thermochemical and transport properties that require further investigation are discussed.

In Homogeneous Charge Compression Ignition (HCCI) engines, fuel oxidation chemistry determines the auto-ignition timing, the heat release, the reaction intermediates, and the ultimate products of combustion. Therefore a model that correctly simulates fuel oxidation at these conditions would be a useful design tool. Detailed models of hydrocarbon fuel oxidation, consisting of hundreds of chemical species and thousands of reactions, when coupled with engine transport process models, require tremendous computational resources. A way to lessen the burden is to use a “skeletal” reaction model, containing only tens of species and reactions. This paper reports an initial effort to extend our skeletal chemical kinetic model of pre-ignition through the entire HCCI combustion process. The model was developed from our existing preignition model, which has 29 reactions and 20 active species, to yield a new model with 69 reactions and 45 active species.