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In this paper an online method for automatically reducing complex chemical mechanisms for simulations of combustion phenomena has been developed. The method is based on the Quasi Steady State Assumption (QSSA). In contrast to previous reduction schemes where chemical species are selected only when they are in steady state throughout the whole process, the present method allows for species to be selected at each operating point separately generating an adaptive chemical kinetics. The method is used for calculations of a natural gas fueled engine operating under Homogenous Charge Compression Ignition (HCCI) conditions. We discuss criteria for selecting steady state species and the influence of these criteria on the results such as concentration profiles and temperature.

This paper reports an one–dimensional modeling procedure of the hot spot autoignition with a detailed chemistry and multi–species transport in the end gas in an SI engine. The governing equations for continuity of mass, momentum, energy and species for an one–dimensional, unsteady, compressible, laminar, reacting flow and thermal fields are discretized and solved by a fully implicit method. A chemical kinetic mechanism is used for the primary reference fuels n–heptane and iso–octane. This mechanism contains 510 chemical reactions and 75 species. The change of the cylinder pressure is calculated from both flame propagation and piston movement. The turbulent velocity of the propagating flame is modeled by the Wiebe function. Adiabatic conditions, calculated by minimizing Gibb's free energy at each time step, are assumed behind the flame front in the burned gas.

Cycle-resolved end-gas temperatures were measured using dual-broadband rotational CARS in a single-cylinder spark-ignition engine. Simultaneous cylinder pressure measurements were used as an indicator for knock and as input data to numerical calculations. The chemical processes in the end-gas have been analysed with a detailed kinetic mechanism for mixtures of iso-octane and n-heptane at different Research Octane Numbers (RON'S). The end-gas is modelled as a homogeneous reactor that is compressed or expanded by the piston movement and the flame propagation in the cylinder. The calculated temperatures are in agreement with the temperatures evaluated from CARS measurements. It is found that calculations with different RON'S of the fuel lead to different levels of radical concentrations in the end-gas. The apperance of the first stage of the autoignition process is marginally influenced by the RON, while the ignition delay of the second stage is increased with increasing RON.

A detailed analysis of the end-gas temperature and pressure in gasoline engines has been performed. This analysis leads to a simplified zero-dimensional model, that considers both, the compression and the expansion of the end-gas by the piston movement, and the compression by the flame front. If autoignition occurs in the end-gas the sudden rise of the pressure and the heat release is calculated. The rate form of the first law of thermodynamics for a control volume combined with the mass conservation equation for an unsteady and a uniform-flow process are applied. The heat of formation in the end-gas due to the chemical activity has been taken into account. In addition, a chemical kinetic model has been applied in order to study the occurrence of autoignition and prediction of knock.