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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.

We have developed an artificial neural network (ANN) based combustion model and have integrated it into a fluid mechanics code (KIVA3V) to produce a new analysis tool (titled KIVA3V-ANN) that can yield accurate HCCI predictions at very low computational cost. The neural network predicts ignition delay as a function of operating parameters (temperature, pressure, equivalence ratio and residual gas fraction). KIVA3V-ANN keeps track of the time history of the ignition delay during the engine cycle to evaluate the ignition integral and predict ignition for each computational cell. After a cell ignites, chemistry becomes active, and a two-step chemical kinetic mechanism predicts composition and heat generation in the ignited cells. KIVA3V-ANN has been validated by comparison with isooctane HCCI experiments in two different engines.

We have developed a methodology for analysis of Premixed Charge Compression Ignition (PCCI) engines that applies to conditions in which there is some stratification in the air-fuel distribution inside the cylinder at the time of combustion. The analysis methodology consists of two stages: first, a fluid mechanics code is used to determine temperature and equivalence ratio distributions as a function of crank angle, assuming motored conditions. The distribution information is then used for grouping the mass in the cylinder into a two-dimensional (temperature-equivalence ratio) array of zones. The zone information is then handed on to a detailed chemical kinetics model that calculates combustion, emissions and engine efficiency information. The methodology applies to situations where chemistry and fluid mechanics are weakly linked.