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Simulation of chemical kinetic processes in combustion engine environments has become ubiquitous towards the understanding of combustion phenomenology, the evaluation of controlling parameters, and the design of configurations and/or control strategies. Such calculations are not free from error however, and the interpretation of simulation results must be considered within the context of uncertainties in the chemical kinetic model. Uncertainties arise due to structural issues (e.g., included/missing reaction pathways), as well as inaccurate descriptions of kinetic rate parameters and thermochemistry. In fundamental apparatuses like rapid compression machines and shock tubes, computed constant-volume ignition delay times for simple, single-component fuels can have variations on the order of factors of 2-4.

Numerous studies have demonstrated that exhaust gas recirculation (EGR) can attenuate knock propensity in spark ignition (SI) engines at naturally aspirated or lightly boosted conditions [1]. In this study, we investigate the role of cooled EGR under higher load conditions with multiple fuel compositions, where highly retarded combustion phasing typical of modern SI engines was used. It was found that under these conditions, EGR attenuation of knock is greatly reduced, where EGR doesn’t allow significant combustion phasing advance as it does under lighter load conditions. Detailed combustion analysis shows that when EGR is added, the polytropic coefficient increases causing the compressive pressure and temperature to increase. At sufficiently highly boosted conditions, the increase in polytropic coefficient and additional trapped mass from EGR can sufficiently reduce fuel ignition delay to overcome knock attenuation effects.

Previous studies have shown that fuels with higher laminar flame speed also have increased tolerance to EGR dilution. In this work, the effects of fuel laminar flame speed on both lean and EGR dilute spark ignition combustion stability were examined. Fuels blends of pure components (iso-octane, n-heptane, toluene, ethanol, and methanol) were derived at two levels of laminar flame speed. Each fuel blend was tested in a single-cylinder spark-ignition engine under both lean-out and EGR dilution sweeps until the coefficient of variance of indicated mean effective pressure increased above thresholds of 3% and 5%. The relative importance of fuel laminar flame speed to changes to engine design parameters (spark ignition energy, tumble ratio, and port vs. direct injection) was also assessed.

Isopentanol is an advanced biofuel that can be produced by micro-organisms through genetically engineered metabolic pathways. Compared to the more frequently studied ethanol, isopentanol's molecular structure has a longer carbon chain and includes a methyl branch. Its volumetric energy density is over 30% higher than ethanol, and it is less hygroscopic. Some fundamental combustion properties of isopentanol in an HCCI engine have been characterized in a recent study by Yang and Dec (SAE 2010-01-2164). They found that for typical HCCI operating conditions, isopentanol lacks two-stage ignition properties, yet it has a higher HCCI reactivity than gasoline. The amount of intermediate temperature heat release (ITHR) is an important fuel property, and having sufficient ITHR is critical for HCCI operation without knock at high loads using intake-pressure boosting. Isopentanol shows considerable ITHR, and the amount of ITHR increases with boost, similar to gasoline.

Three integration strategies are developed and tested for the stiff, ordinary differential equation (ODE) integrators used to solve the fully coupled multizone chemical kinetics model. Two of the strategies tested are found to provide more than an order of magnitude of improvement over the original, basic level of usage for the stiff ODE solver. One of the faster strategies uses a decoupled, or segregated, multizone model to generate an approximate Jacobian. This approach yields a 35-fold reduction in the computational cost for a 20 zone model. Using the same approximate Jacobian as a preconditioner for an iterative Krylov-type linear system solver, the second improved strategy achieves a 75-fold reduction in the computational cost for a 20 zone model. The faster strategies achieve their cost savings with no significant loss of accuracy.

One way to increase the load range in an HCCI engine is to increase boost pressure. In this modeling study, we investigate the effect of increased boost pressure on the fuel chemistry in an HCCI engine. Computed results of HCCI combustion are compared to experimental results in a HCCI engine. We examine the influence of boost pressure using a number of different detailed chemical kinetic models - representing both pure compounds (methylcyclohexane, cyclohexane, iso-octane and n-heptane) and multi-component models (primary reference fuel model and gasoline surrogate fuel model). We examine how the model predictions are altered by increased fueling, as well as reaction rate variation, and the inclusion of residuals in our calculations. In this study, we probe the low temperature chemistry (LTC) region and examine the chemistry responsible for the low-temperature heat release (LTHR) for wide ranges of intake boost pressure.

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.

The ignition delay times of primary reference fuel (PRF) and toluene mixtures have been measured behind the reflected shock waves. The range of experiments covered combustion of fuel in diluted argon for stoichiometric mixtures, pressures of 2.5 atm, temperatures from 1200-1600 K, 0.4% of fuel concentration. The ignition delay times of n-heptane increased with the addition of toluene. However the ignition delay times of iso-octane decreased with the addition of toluene from 0 to 50% and increased from 50 to 100%. A detailed kinetic model with cross reactions considered in this study can not reproduce the trend of ignition delay times for iso-octane/toluene mixtures. From the reaction path analysis, it was suggested that cross reactions between alkenes and aromatics are required to account for these experimental results.

Gasoline consists of many different classes of hydrocarbons, such as paraffins, olefins, aromatics, and cycloalkanes. In this study, a surrogate gasoline reaction mechanism is developed, and it has one representative fuel constituent from each of these classes. These selected constituents are iso-octane, n-heptane, 1-pentene, toluene, and methyl-cyclohexane. The mechanism was developed in a step-wise fashion, adding submechanisms to treat each fuel component. Reactions important for low temperature oxidation (<1000K) and cross-reactions among different fuels are incorporated into the mechanism. The mechanism consists of 1328 species and 5835 reactions. A single-zone engine model is used to evaluate how well the mechanism captures autoignition behavior for conditions corresponding to homogeneous charge compression ignition (HCCI) engine operation.

The effect of oxygenate molecular structure on soot emissions from a DI diesel engine was examined using carbon-14 (14C) isotope tracing. Carbon atoms in three distinct chemical structures within the diesel oxygenate dibutyl maleate (DBM) were labeled with 14C. The 14C from the labeled DBM was then detected in engine-out particulate matter (PM), in-cylinder deposits, and CO2 emissions using accelerator mass spectrometry (AMS). The results indicate that molecular structure plays an important role in determining whether a specific carbon atom either does or does not form soot. Chemical-kinetic modeling results indicate that structures that produce CO2 directly from the fuel are less effective at reducing soot than structures that produce CO before producing CO2.

This paper shows a numerical evaluation of fuels and additives for HCCI combustion. First, a long list of candidate HCCI fuels is selected. For all the fuels in the list, operating conditions (compression ratio, equivalence ratio and intake temperature) are determined that result in optimum performance under typical operation for a heavy-duty engine. Fuels are also characterized by presenting Log(p)-Log(T) maps for multiple fuels under HCCI conditions. Log(p)-Log(T) maps illustrate important processes during HCCI engine operation, including compression, low temperature heat release and ignition. Log(p)-Log(T) diagrams can be used for visualizing these processes. The paper also includes a ranking of many potential additives. Experiments and analyses have indicated that small amounts (a few parts per million) of secondary fuels (additives) may considerably affect HCCI combustion and may play a significant role in controlling HCCI combustion.

This paper explores soot and soot-precursor formation characteristics of oxygenated fuels using experiments and numerical simulations under direct-injection diesel engine conditions. The paper strives to achieve four goals: 1)to introduce the “oxygen ratio” for accurate quantification of reactant-mixture stoichiometry for both oxygenated and non-oxygenated fuels; 2) to provide experimental results demonstrating that some oxygenates are more effective at reducing diesel soot than others; 3) to present results of numerical simulations showing that detailed chemical-kinetic models without complex fluid mechanics can capture some of the observed trends in the sooting tendencies of different oxygenated fuels; and 4) to provide further insight into the underlying mechanisms by which oxygenate structure and in-cylinder processes can affect soot formation in DI diesel engines. The oxygenates that were studied are di-butyl maleate (DBM) and tri-propylene glycol methyl ether (TPGME).

We have developed a methodology for predicting combustion and emissions in a Homogeneous Charge Compression Ignition (HCCI) Engine. This methodology combines a detailed fluid mechanics code with a detailed chemical kinetics code. Instead of directly linking the two codes, which would require an extremely long computational time, the methodology consists of first running the fluid mechanics code to obtain temperature profiles as a function of time. These temperature profiles are then used as input to a multi-zone chemical kinetics code. The advantage of this procedure is that a small number of zones (10) is enough to obtain accurate results. This procedure achieves the benefits of linking the fluid mechanics and the chemical kinetics codes with a great reduction in the computational effort, to a level that can be handled with current computers.

Autoignition of the five distinct isomers of hexane is studied experimentally under motored engine conditions and computationally using a detailed chemical kinetic reaction mechanism. Computed and experimental results are compared and used to help understand the chemical factors leading to engine knock in spark-ignited engines and the molecular structure factors contributing to octane rating for hydrocarbon fuels. The kinetic model reproduces observed variations in critical compression ratio with fuel structure, and it also provides intermediate and final product species concentrations in much better agreement with observed results than has been possible previously. In addition, the computed results provide insights into the kinetic origins of fuel octane sensitivity.

A numerical model is used to examine the chemical kinetic processes leadING to knocking in spark-ignition internal combustion engines. The construction and validation of the model is described in detail, including low temperature reaction paths involving alkylperoxy radical isomerization. The numerical model is applied to C1 to C7 paraffinic hydrocarbon fuels, and a correlation is developed between the Research Octane Number (RON) and the computed time of ignition for each fuel. Octane number is shown to depend on the rates of OH radical production through isomerization reactions, and factors influencing the rate of isomerization such as fuel molecule size and structure are interpreted in terms of the kinetic model. knock behavior of fuel mixtures is examined, and the manner in which pro-knock and anti-knock additives influence ignition is studied numerically. The kinetics of methyl tert-butyl ether (MTBE) is discussed in particular detail.

The development of detailed chemical kinetic reaction mechanisms for analysis of autoignition and knocking of complex hydrocarbon fuels is described. The wide ranges of temperature and pressure which are encountered by end gases in automobile engine combustion chambers result in extreme demands on the reaction mechanisms intended to describe knocking conditions. The reactions and chemical species which are most important in each temperature and pressure regime are discussed, and the validation of these reaction mechanisms through comparison with idealized experimental results is described. The use of these mechanisms is illustrated through comparisons between computed results and experimental data obtained in actual knocking engines.

The development of detailed chemical kinetic reaction mechanisms for analysis of autoignition and knocking of hydrocarbon fuels is described. In particular, kinetic processes of concern for the oxidation of complex hydrocarbon fuel molecules are emphasized. The wide ranges of temperature and pressure which are encountered by end gases in automobile engine combustion chambers result in extreme demands on reaction mechanisms which are intended to describe knocking conditions and predict rates of combustion and ignition. The reactions and chemical species which are most important in each temperature and pressure regime are discussed, and the validation of these reaction mechanisms through comparison with idealized experimental results is described.