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The solution mapping method Adaptive Polynomial Tabulation (APT) for complex chemistry is presented. The method has the potential of reducing the computational time required for stochastic reactor model simulations of the HCCI combustion process. In this method the solution of the initial value chemical rate equation system is approximated in real-time with zero, first and second order polynomial expressions. These polynomials are algebraic functions of a progress variable, pressure and total enthalpy. The chemical composition space is divided a priori into block-shaped regions (hypercubes) of the same size. Each hypercube may be divided in real-time into adaptive hypercubes of different sizes. During computations, initial conditions are stored in the adaptive hypercubes. Two concentric Ellipsoids of Accuracy (EOA) are drawn around each stored initial condition.

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.

A novel 0-D Probability Density Function (PDF) based approach for the modelling of Diesel combustion using tabulated chemistry is presented. The Direct Injection Stochastic Reactor Model (DI-SRM) by Pasternak et al. has been extended with a progress variable based framework allowing the use of a pre-calculated auto-ignition table. Auto-ignition is tabulated through adiabatic constant pressure reactor calculations. The tabulated chemistry based implementation has been assessed against the previously presented DI-SRM version by Pasternak et al. where chemical reactions are solved online. The chemical mechanism used in this work for both, online chemistry run and table generation, is an extended version of the scheme presented by Nawdial et al. The main fuel species are n-decane, α-methylnaphthalene and methyl-decanoate giving a size of 463 species and 7600 reactions.

Partially Premixed Combustion (PPC) engines have demonstrated a potential for high efficiency and low emissions operation. To be able to study the combustion in detail but also to perform parametric studies on the potential of the PPC concept a one dimensional (1D) engine simulation tool was used with 1; a prescribed burn rate 2; predictive combustion tool with reduced chemical model and 3; predictive combustion tool with detailed chemical models. Results indicate that fast executing reduced chemistry work reasonably well in predicting PPC performance and that n-decane is possibly a suitable diesel substitute in PPC modeling while n-heptane is not.

This paper reports on a fast predictive combustion tool employing detailed chemistry. The model is a stochastic reactor based, discretised probability density function model, without spatial resolution. Employing detailed chemistry has the potential of predicting emissions, but generally results in very high CPU costs. Here it is shown that CPU times of a couple of minutes per cycle can be reached when applying detailed chemistry, and CPU times below 10 seconds per cycle can be reached when using reduced chemistry while still catching in-cylinder in-homogeneities. This makes the tool usable for efficient engine performance mapping and optimisation. To meet CPU time requirements, automatically load balancing parallelisation was included in the model. This allowed for an almost linear CPU speed-up with number of cores available.

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.

A method for automatic reduction of detailed reaction mechanisms using simultaneous sensitivity, reaction flow and lifetime analysis has been developed and applied to a two-zone model of an SI engine fuelled with Primary Reference Fuel (PRF). Species which are less relevant for the occurrence of autoignition in the end gas are declared redundant. They are identified and eliminated for different pre-set minimum levels of reaction flow and sensitivity. The resulting skeletal mechanism is valid in the ranges of initial and boundary values for which the analyses have been performed. A measure of species lifetime is calculated from the chemical source terms, and the species with the lifetime shorter than and mass-fraction less than specified limits are selected for removal.

A method for automatic reduction of detailed kinetic to skeletal mechanisms for complex fuels is proposed. The method is based on the simultaneous use of sensitivity and reaction-flow analysis. The resulting skeletal mechanism is valid for the parameter range of initial and boundary values, the analysis have been performed for. The gas-phase chemistry is analyzed in the end gas of an SI-engine, using a two-zone model. Species, not relevant for the occurrence of autoignition in the end gas, are defined as redundant. They are identified and eliminated for different pre-set levels of minimum reaction flow and sensitivity. The error in the mechanism increases monotony with increasing pre-set level of minimum reaction flow.

A zero-dimensional, three-zone model is developed in order to study the gas thermodynamic characteristics and its relation to knock in SI engines. The first zone is the zone behind the flame front, i.e. the burned gas products. The second zone is the unburned gas ahead of the flame front. The end gas adjacent to the wall, in the boundary layer, is not included in the second zone but it is treated as a separate zone, i.e. the third zone. A detailed analysis of the gas thermodynamic state, including heat transfer analysis between the zones and the walls and mass transfer analysis between the zones combined with a detailed chemical kinetic mechanism in each zone have been performed. The effects of piston movement, flame propagation and transient behavior of the thermal boundary layer are modeled. A sudden rise of pressure and temperature and associated heat release in the end gas are calculated if autoignition occurs.

Water injection can be applied to spark ignited gasoline engines to increase the Knock Limit Spark Advance and improve the thermal efficiency. The Knock Limit Spark Advance potential of 6 °CA to 11 °CA is shown by many research groups for EN228 gasoline fuel using experimental and simulation methods. The influence of water is multi-layered since it reduces the in-cylinder temperature by vaporization and higher heat capacity of the fresh gas, it changes the chemical equilibrium in the end gas and increases the ignition delay and decreases the laminar flame speed. The aim of this work is to extend the analysis of water addition to different octane ratings. The simulation method used for the analysis consists of a detailed reaction scheme for gasoline fuels, the Quasi-Dimensional Stochastic Reactor Model and the Detonation Diagram. The detailed reaction scheme is used to create the dual fuel laminar flame speed and combustion chemistry look-up tables.

A model based on an ionization equilibrium analysis, that can relate the ion current to the state of the gas inside the combustion volume, has been presented earlier. This paper introduces several additional models, that together with the previous model have the purpose of improving the pressure predictions. One of the models is a chemistry model that enables us to realistically consider the current contribution from the most relevant species. A second model can predict the crank angle of the peak pressure and thereby substantially increase the accuracy of the pressure predictions. Several other additions and improvements have been introduced, including support for part load engine conditions.