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Multi-zone CFD simulations with detailed kinetics were used to model iso-octane HCCI experiments performed on a single-cylinder research engine. The modeling goals were to validate the method (multi-zone combustion modeling) and the reaction mechanism (LLNL 857 species iso-octane) by comparing model results to detailed exhaust speciation data, which was obtained with gas chromatography. The model is compared to experiments run at 1200 RPM and 1.35 bar boost pressure over an equivalence ratio range from 0.08 to 0.28. Fuel was introduced far upstream to ensure fuel and air homogeneity prior to entering the 13.8:1 compression ratio, shallow-bowl combustion chamber of this 4-stroke engine. The CFD grid incorporated a very detailed representation of the crevices, including the top-land ring crevice and head-gasket crevice. The ring crevice is resolved all the way into the ring pocket volume. The detailed grid was required to capture regions where emission species are formed and retained.

Natural gas quality, in terms of the volume fraction of higher hydrocarbons, strongly affects the auto-ignition characteristics of the air-fuel mixture, the engine performance and its controllability. The influence of natural gas composition on engine operation has been investigated both experimentally and through chemical kinetic based cycle simulation. A range of two component gas mixtures has been tested with methane as the base fuel. The equivalence ratio (0.3), the compression ratio (19.8), and the engine speed (1000 rpm) were held constant in order to isolate the impact of fuel autoignition chemistry. For each fuel mixture, the start of combustion was phased near top dead center (TDC) and then the inlet mixture temperature was reduced. These experimental results have been utilized as a source of data for the validation of a chemical kinetic based full-cycle simulation.