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Modeling combustion of transportation fuels remains a difficult task due to the extremely large number of species constituting commercial gasoline and diesel. However, for this purpose, multi-component surrogate fuel models with a reduced number of key species and dedicated reaction subsets can be used to reproduce the physical and chemical traits of diesel and gasoline, also allowing to perform CFD calculations. Recently, a detailed surrogate fuel kinetic model, named C3 mechanism, was developed by merging high-fidelity sub-mechanisms from different research groups, i.e. C0-C4 chemistry (NUI Galway), linear C6-C7 and iso-octane chemistry (Lawrence Livermore National Laboratory), and monocyclic aromatic hydrocarbons (MAHs) and polycyclic aromatic hydrocarbons (PAHs) (ITV-RWTH Aachen and CRECK modelling Lab-Politecnico di Milano).

The Computational Chemistry Consortium (C3) is dedicated to leading the advancement of combustion and emissions modeling. The C3 cluster combines the expertise of different groups involved in combustion research aiming to refine existing chemistry models and to develop more efficient tools for the generation of surrogate and multi-fuel mechanisms, and suitable mechanisms for CFD applications. In addition to the development of more accurate kinetic models for different components of interest in real fuel surrogates and for pollutants formation (NOx, PAH, soot), the core activity of C3 is to develop a tool capable of merging high-fidelity kinetics from different partners, resulting in a high-fidelity model for a specific application. A core mechanism forms the basis of a gasoline surrogate model containing larger components including n-heptane, iso-octane, n-dodecane, toluene and other larger hydrocarbons.

Low-temperature combustion (LTC) strategies have been an active area of research due to their ability to achieve high thermal efficiency while avoiding the formation of NOx and particulate matter. One of the largest challenges with LTC is the relative lack of authority over the heat release rate profile, which, depending on the particular injection strategy, either limits the maximum attainable load, or creates a tradeoff between noise and efficiency at high load conditions. We have shown previously that control over heat release can be dramatically improved through a combination of reactivity stratification in the premixed charge and a diffusion-limited injection that occurs after the conclusion of the low-temperature heat release, in a strategy called direct dual fuel stratification (DDFS).

While Low Temperature Combustion (LTC) strategies such as Reactivity Controlled Compression Ignition (RCCI) exhibit high thermal efficiency and produce low NOx and soot emissions, low load operation is still a significant challenge due to high unburnt hydrocarbon (UHC) and carbon monoxide (CO) emissions, which occur as a result of poor combustion efficiencies at these operating points. Furthermore, the exhaust gas temperatures are insufficient to light-off the Diesel Oxidation Catalyst (DOC), thereby resulting in poor UHC and CO conversion efficiencies by the aftertreatment system. To achieve exhaust gas temperature values sufficient for DOC light-off, combustion can be appropriately phased by changing the ratio of gasoline to diesel in the cylinder, or by burning additional fuel injected during the expansion stroke through post-injection.

3-D Computational Fluid Dynamics (CFD) simulations have been performed to study particulate formation in a Spark-Ignition (SI) engine under premixed conditions. A semi-detailed soot model and a chemical kinetic model, including poly-aromatic hydrocarbon (PAH) formation, were coupled with a spark ignition model and the G equation flame propagation model for SI engine simulations and for predictions of soot mass and particulate number density. The simulation results for in-cylinder pressure and particle size distribution (PSDs) are compared to available experimental studies of equivalence ratio effects during premixed operation. Good predictions are observed with regard to cylinder pressure, combustion phasing and engine load. Qualitative agreements of in-cylinder particle distributions were also obtained and the results are helpful to understand particulate formation processes.

Diesel fuels are complex mixtures of thousands of hydrocarbons. Since modeling their combustion characteristics with the inclusion of all hydrocarbon species is not feasible, a hybrid surrogate model approach is used in the present work to represent the physical and chemical properties of three different diesel fuels by using up to 13 and 4 separate hydrocarbon species, respectively. The surrogates are arrived at by matching their distillation profiles and important properties with the real fuel, while the chemistry surrogates are arrived at by using a Group Chemistry Representation (GCR) method wherein the hydrocarbon species in the physical property surrogates are grouped based on their chemical classes, and the chemistry of each class is represented by using up to two hydrocarbon species.

NH₃/urea SCR is a very effective and widely used technology for the abatement of NOx from diesel exhaust. The SCR mechanism is well understood and the catalyst behavior can be predicted by mathematical models - as long as operation above the temperature limit for AdBlue® injection is considered. The behavior below this level is less understood. During the first seconds up to minutes after cold start, complete NOx abatement can be observed over an SCR catalyst in test bench experiments, together with a significant increase in temperature after the converter (ca. 100 K). In this work these effects have been investigated over a monolith Cu-zeolite SCR catalyst. Concentration step experiments varying NO, NO₂ and H₂O have been carried out in lab scale, starting from room temperature. Further, the interaction of C₃H₆ and CO with NOx over the SCR has been investigated.

Aim of this work is to present and discuss the possibility and the limits of two zone models for spark-ignition engines using a detailed kinetic scheme for the characterization of the evolution of the air-fuel mixture, while an equilibrium approach is used for the burnt zone. Simple experimental measurements of knocking tendency of different fuels in ideal reactors, such as rapid compression machines and shock tube reactors, cannot be directly used for the analysis of octane numbers and sensitivity of hydrocarbon mixtures. Thus a careful investigation is very useful, not only of the combustion chamber behavior, including the modelling of the turbulent flame front propagation, but also of the fluid dynamic behavior of the intake and exhaust system, accounting for the volumetric efficiency of the engine.

This research investigates how the handling of mixing and heat transfer in a multi-zone kinetic solver affects the prediction of carbon monoxide and hydrocarbon emissions for simulations of HCCI engine combustion. A detailed kinetics multi-zone model is now more closely coordinated with the KIVA3V computational fluid dynamics code for simulation of the compression and expansion processes. The fluid mechanics is solved with high spatial and temporal resolution (40,000 cells). The chemistry is simulated with high temporal resolution, but low spatial resolution (20 computational zones). This paper presents comparison of simulation results using this enhanced multi-zone model to experimental data from an isooctane HCCI engine.

The influence of spray-wall interaction on air entrainment in an unsteady non-evaporating diesel spray was studied using laser Doppler anemometry. The spray was injected into confined quiescent air at ambient pressure and temperature and made to impact on a flat wall. The air velocity component normal to a cylindrical surface surrounding the spray was measured during the entire injection period, allowing to evaluate the time history of the entrained air mass flow rate. The influence of wall distance and spray impingement angle on air entrainment characteristics has been investigated and the results indicate that the presence of a wall increases the entrained mass flow rate in the region close to the surface, during the main injection period. Normal impingement appears to produce stronger effects than oblique incidence at 30 and 45 deg. A qualitative explanation of the results is also proposed, based on the drop-gas momentum exchange mechanism.

A computer program which rapidly calculates the equilibrium mole fractions and the partial derivatives of the mole fractions with respect to temperature, pressure and equivalence ratio for the products of combustion of any hydrocarbon fuel and air is described. A subroutine is also given which calculates the gas constant, enthalpy, internal energy and the partial derivatives of these with respect to temperature, pressure and equivalence ratio. Some examples of the uses of the programs are also given.

This paper describes a method for studying reactions of hydrocarbons in S.I. engine exhaust gases. The reaction of ethane is described using an Arrhenius model (experimentally E = 86,500 cal/mole) for the rate of ethane diappearance and empirical correlations for distributions of the products carbon monoxide, ethylene, formaldehyde, methane, acetylene, and propane as a function of the fraction of ethane reacted. The results show that the nature of partial oxidation products from a nonreactive hydrocarbon may be less desirable from an air pollution viewpoint than the initial hydrocarbon.

The purpose of the tests conducted on a single-cylinder laboratory engine was to determine the mechanism of combustion that affect exhaust emissions and the relationship of those mechanisms to engine design and operating variables. For the engine used in this study, the exhaust emissions were found to have the following dependence on various engine variables. Hydrocarbon emission was reduced by lean operation, increased manifold pressure, retarded spark, increased exhaust temperature, increased coolant temperature, increased exhaust back pressure, and decreased compression ratio. Carbon monoxide emission was affected by air-fuel ratio and premixing the charge. Oxides of nitrogen (NO + NO2 is called NOx) emission is primarily a function of the O2 available and the peak temperature attained during the cycle. Decreased manifold pressure and retarded spark decrease NOx emission. Hydrocarbons were found to react to some extent in the exhaust port and exhaust system.

The results of both theoretical and experimental studies on the self-ignition of single pure hydrocarbon drops are described. In this work single drops were subjected to air streams heated to such degrees that self-ignition of the drops would occur. Experimental heat and mass transfer parameters, as well as ignition delay data for different fuels and at different operating conditions were obtained. The experimental data were then used in conjunction with boundary layer correlations to evaluate the extent of the ignition delay that is physical (vaporization) and chemical (molecular interaction).