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A thermodynamic based cycle simulation which uses a thermal boundary layer, either, a fully mixed or layered adiabatic core, and a crevice combustion inefficiency routine has been used to explore the sensitivity of NO concentration predictions to critical physical modeling assumptions. An experimental database, which included measurements of residual gas fraction, was obtained from a 2.0 liter Nissan engine while firing on propane. A model calibration methodology was developed to ensure accurate predictions of in-cylinder pressure and burned gas temperature. Comparisons with experimental NO data then showed that accounting for temperature stratification during combustion with a layered adiabatic core and including a crevice/combustion inefficiency routine, improved the match of modeling predictions to data, in comparison to a fully mixed adiabatic core.