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Detailed chemistry and turbulence-chemistry interaction need to be properly taken into account for a realistic combustion simulation of IC engines where advanced combustion modes, multiple injections and stratified combustion involve a wide range of combustion regimes and require a proper description of several phenomena such as auto-ignition, flame stabilization, diffusive combustion and lean premixed flame propagation. To this end, different approaches are applied and the most used ones rely on the well-stirred reactor or flamelet assumption. However, well-mixed models do not describe correctly flame structure, while unsteady flamelet models cannot easily predict premixed flame propagation and triple flames. A possible alternative for them is represented by transported probability density functions (PDF) methods, which have been applied widely and effectively for modeling turbulent reacting flows under a wide range of combustion regimes.

A new multi-zone model for the simulation of HCCI engine is here presented. The model includes laminar and turbulent diffusion and conduction exchange between the zones and the last improvements on the numerical aspects. Furthermore, a new strategy for the zone discretization is presented, which allows a better description of the near-wall zones. The aim of the work is to provide a fast and reliable model for carrying out chemical analysis with detailed kinetic schemes. A preliminary sensitivity analysis allows to verify that 10 zones are a convenient number for a good compromise between the computational effort and the description accuracy. The multi-zone predictions are then compared with the CFD ones to find the effective turbulence parameters, with the aim to describe the near-wall phenomena, both in a reactive and non-reactive cases.

Nowadays, detailed kinetics is necessary for a proper estimation of both flame structure and pollutant formation in compression ignition engines. However, large mechanisms and the need to include turbulence/chemistry interaction introduce significant computational overheads. For this reason, tabulated kinetics is employed as a possible solution to reduce the CPU time even if table discretization is generally limited by memory occupation. In this work the authors applied tabulated homogeneous reactors (HR) in combination with different turbulent-chemistry interaction approaches to model non-premixed turbulent combustion. The proposed methodologies represent good compromises between accuracy, required memory and computational time. The experimental validation was carried out by considering both constant-volume vessel and Diesel engine experiments.

Pursuing a sustainable energy scenario for transportation requires the blending of renewable oxygenated fuels such as alcohols into commercial hydrocarbon fuels. From a chemical kinetic perspective, this requires the accurate description of both hydrocarbon reference fuels (n-heptane, iso-octane, toluene, etc.) and oxygenated fuels chemistry. A recent systematic investigation of linear C2-C5 alcohols ignition in a rapid compression machine at p = 10-30 bar and T = 650- 900 K has extended the scarcity of fundamental data at such conditions, allowing for a revision of the low temperature chemistry for alcohol fuels in the POLIMI mechanism. Heavier alcohols such as n-butanol and n-pentanol present ignition characteristic of interest for application in HCCI engines, due to the presence of the hydroxyl moiety reducing their low temperature reactivity compared to the parent linear alkanes (i.e. higher octane number).

Multi-dimensional models represent today consolidated tools to simulate the combustion process in HCCI and diesel engines. Various approaches are available for this purpose, it is however widely accepted that detailed chemistry represents a fundamental prerequisite to obtain satisfactory results when the engine runs with complex injection strategies or advanced combustion modes. Yet, integrating such mechanisms generally results in prohibitive computational cost. This paper presents a comprehensive methodology for fast and efficient simulations of combustion in internal combustion engines using detailed chemistry. For this purpose, techniques to tabulate the species reaction rates and to reduce the chemical mechanisms on the fly have been coupled.

Detailed chemistry represents a fundamental pre-requisite for a realistic simulation of combustion process in Diesel engines to properly reproduce ignition delay and flame structure (lift-off and soot precursors) in a wide range of operating conditions. In this work, the authors developed reduced mechanisms for n-dodecane starting from the comprehensive kinetic mechanism developed at Politecnico di Milano, well validated and tested in a wide range of operating conditions [1]. An algorithm combining Sensitivity and Flux Analysis was employed for the present skeletal reduction. The size of the mechanisms can be limited to less than 100 species and incorporates the most important details of low-temperature kinetics for a proper prediction of the ignition delay. Furthermore, the high-temperature chemistry is also properly described both in terms of reactivity and species formation, including unsaturated compounds such as acetylene, whose concentration controls soot formation.