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The internal combustion engine (ICE) has long dominated the heavy-duty sector by using liquid fossil fuels such as diesel but global commitments by countries and OEMs to reduce lifecycle carbon dioxide (CO2) emissions has garnered interest in alternative fuels like hydrogen. Hydrogen is a unique gaseous fuel that contains zero carbon atoms and has desired thermodynamic properties of high energy density per unit mass and high flame speeds. However, there are challenges related to its adoption to the heavy-duty sector as a drop-in fuel replacement for compression ignition (CI) diesel combustion given its high autoignition resistance. To overcome this fundamental barrier, engine manufacturers are exploring dual fuel combustion engines by substituting a fraction of the diesel fuel with hydrogen which enables fuel flexibility when there is no infrastructure and retrofittability to existing platforms.

Ammonia is a promising carbon-free alternative fuel for use in combustion systems. The main associated challenges are its relatively low reactivity and high NOx emissions compared to conventional fuels. Therefore, the combustion behaviour of ammonia and ammonia blends still needs to be better understood over a wide range of conditions. To this end, a comprehensive chemical kinetic mechanism C3MechV3.4, which is an update of C3MechV3.3, has been developed for improved predictions of the combustion of ammonia and ammonia blends. C3MechV3.4 has been validated using a wide range of experimental results for pure ammonia and ammonia/hydrogen, ammonia/methanol and ammonia/n-heptane blends. These validations target different data sets including ignition delay times, species profiles measured as a function of time, and/or temperature and laminar flame speeds over a wide range of conditions.

Urea-water solution (UWS) injection combined with Selective Catalytic Reduction (SCR) has developed as an effective method of meeting EPA and EURO NOx emissions regulations for diesel engines. Urea/SCR systems encompass a wide range of engine sizes, from light duty vehicles to large ship or power generation engines. One key challenge faced by modern urea/SCR systems is the formation of solid deposits of urea decomposition by-products that are difficult to remove. These deposits are proven to be detrimental to urea/SCR systems by decreasing ammonia uniformity, clogging injector nozzles and increasing pressure drop of the whole system. Urea deposits only form in a narrow range of wall temperatures and take many minutes to hours to form. The decomposition of urea into deposits begins with the formation of biuret and then progresses into the crystalline species cyanuric acid (CYA), ammelide, and ammeline.

The Reynolds stress turbulence model (RSM) has been developed to go beyond the Boussinesq hypothesis and to improve turbulence modeling of flows with significant mean streamline curvature and secondary flow. In this paper the RSM in commercial CFD software CONVERGE is tested for its performance and robustness when applying to complex flows. Several validation cases including flow over flat plate, vortex combustor, diesel engine spray and combustion were selected to test the RSM. The swirling flow in vortex combustor, non-reacting but vaporizing ECN Spray A (free jet) and Sandia small bore diesel engine case are used to demonstrate the benefits of the RSM over the widely used RNG k-epsilon model without model tuning. The vortex combustor case shows the RSM can provide good prediction for strong swirling flow. ECN spray A case was used to demonstrate that the RSM can accurately predict the liquid and vapor penetration lengths of a free jet under diesel engine conditions.

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.

Urea water solution-based Selective Catalytic Reduction (SCR) of NOx emissions from vehicular diesel engines is now widely used world-wide to meet strict health and environmental protection regulations. While urea-based SCR is proven effective, urea-derived deposits often form near injectors, on mixers and pipes, and on the SCR catalyst face. Further understanding of these deposit-formation processes is needed to design aftertreatment system hardware and control systems capable of avoiding severe urea-derived deposits. Computational Fluid Dynamics (CFD) is widely used in SCR aftertreatment design. Film formation, movement, solid wall cooling and deposit initiation/growth time-scales are in the range of minutes to hours, but traditional CFD simulations take too long to reach these time-scales. Here, we propose and demonstrate the frozen flow approach for pulsed sprays and conjugate heat transfer to reduce computation time while maintaining accuracy of key physics.

In order to assist in fast design cycle of Diesel engines selective catalytic reduction (SCR) exhaust systems, significant endeavor is currently being made to improve numerical simulation accuracy of urea thermo-hydrolysis. In this article, the achievements of a recently developed urea semi-detailed decomposition chemical scheme are assessed using three available databases from the literature. First, evaporation and thermo-hydrolysis of urea-water solution (UWS) single-droplets hanged on a thin thermocouple ring (127 μm) as well as on a thick quartz (275 μm), have been simulated at ambient temperature conditions ranging from 473K to 773K. It has been shown that the numerical results, in terms of evaporation rate and urea gasification, as well as droplet temperature history are very close to the experiments if the heat flux coming from the droplet support is properly accounted for.

The Extended Coherent Flamelet Model (ECFM) is limited to lower order upwinding schemes to minimize the numerical discrepancy between species and tracers, which can lead to inaccurate estimates of the progress variable and consequently negative conditional mass fractions in the burned gases after ignition. The recently developed Species-Based ECFM (SB-ECFM) removes the species tracers from the definition of the progress variable, and allows the use of higher order schemes. In this study, SB-ECFM is coupled with the Imposed Stretch Spark Ignition Model (ISSIM) to simulate a spark-ignition engine, the transparent combustion chamber (TCC) engine. To examine the spatial discretization effect and demonstrate the improvement due to using higher order schemes, Reynolds-Averaged-Navier-Stokes (RANS) simulations performed with a first-order upwinding scheme and a second-order central differencing scheme are compared.

Fluid-Structure Interaction (FSI) simulation approach can be used to simulate a turbocharger. However, this predictive 3D simulation encounters the challenge of a long computational time. The impeller speed can be above 100,000 rpm, and generally a CFD solver limits the maximum movement of the impeller surface per time step. The maximum movement must be a fraction (~0.3) of the cell length, thus the time step will be very small. A Multiple Reference Frame (MRF) approach can reduce computational time by eliminating the need to regenerate the mesh at each time-step to accommodate the moving geometry. A static local reference zone encompassing the impeller is created and the impact of the impeller movement is modeled via a momentum source. However, the MRF approach is not a predictive simulation because the impeller speed must be given by the User. A new simulation approach was introduced that coupled the FSI and MRF approach.

A computational fluid dynamics (CFD) guided combustion system optimization was conducted for a heavy-duty diesel engine running with a gasoline fuel that has a research octane number (RON) of 80. The goal was to optimize the gasoline compression ignition (GCI) combustion recipe (piston bowl geometry, injector spray pattern, in-cylinder swirl motion, and thermal boundary conditions) for improved fuel efficiency while maintaining engine-out NOx within a 1-1.5 g/kW-hr window. The numerical model was developed using the multi-dimensional CFD software CONVERGE. A two-stage design of experiments (DoE) approach was employed with the first stage focusing on the piston bowl shape optimization and the second addressing refinement of the combustion recipe. For optimizing the piston bowl geometry, a software tool, CAESES, was utilized to automatically perturb key bowl design parameters. This led to the generation of 256 combustion chamber designs evaluated at several engine operating conditions.

Gas turbines play an extremely important role in fulfilling a variety of power needs and are mainly used for power generation and propulsion applications. The performance and efficiency of gas turbine engines are to a large extent dependent on turbine rotor inlet temperatures: typically, the hotter the better. In gas turbines, the combustion temperature and the fuel efficiency are limited by the heat transfer properties of the turbine blades. However, in pushing the limits of hot gas temperatures while preventing the melting of blade components in high-pressure turbines, the use of effective cooling technologies is critical. Increasing the turbine inlet temperature also increases heat transferred to the turbine blade, and it is possible that the operating temperature could reach far above permissible metal temperature. In such cases, insufficient cooling of turbine blades results in excessive thermal stress on the blades causing premature blade failure.

The accurate modeling of fuel spray behavior under diesel engine conditions requires well-characterized boundary conditions. Among those conditions, the spray cone angle is important due to its impact on the spray mixing process, flame lift-off locations and subsequent soot formation. The spray cone angle is a highly dynamic variable, but existing correlations have been developed mainly for diesel fuels at quasi-steady state and relatively low injection pressures. The objective of this study was to develop spray cone angle correlations for both diesel and a light-end gasoline fuel over a wide range of diesel-engine operating conditions that are capable of capturing both the transient and quasi-steady state processes. Two important macroscopic characteristics of solid cone sprays, the spray cone angle and spray penetration, were measured using a single-hole heavy-duty injector using two fuels at diesel engine conditions in an optical constant volume vessel.

A numerical study has been carried out to assess the effects of needle movement and internal nozzle flow on spray formation for a multi-hole Gasoline Direct Injection system. The coupling of nozzle flow and spray formation is dynamic in nature and simulations with pragmatic choice of spatial and temporal resolutions are needed to analyze the sprays in a GDI system. The dynamic coupling of nozzle flow and spray formation will be performed using an Eulerian-Lagrangian Spray Atomization (ELSA) approach. In this approach, the liquid fuel will remain in the Eulerian framework while exiting the nozzle, while, depending on local instantaneous liquid concentration in a given cell and amount of liquid in the neighboring cells, part of the liquid mass will be transferred to the Lagrangian framework in the form of Lagrangian parcels.

Validation of a vehicle simulation model of the Chevrolet Volt 2016 was conducted. The Chevrolet Volt 2016 is equipped with the new “Voltec” extended-range propulsion system introduced into the market in 2016. The second generation Volt powertrain system operates in five modes, including two electric vehicle modes and three extended-range modes. Model development and validation were conducted using the test data performed on the chassis dynamometer set in a thermal chamber of Argonne National Laboratory’s Advanced Powertrain Research Facility. First, the components of the vehicle, such as the engine, motor, battery, wheels, and chassis, were modeled, including thermal aspects based on the test data. For example, engine efficiency changes dependent on the coolant temperature, or chassis heating or air-conditioning operations according to the ambient and cabin temperature, were applied.

A computational fluid dynamics (CFD) guided combustion system optimization was conducted for a heavy-duty compression-ignition engine with a gasoline-like fuel that has an anti-knock index (AKI) of 58. The primary goal was to design an optimized combustion system utilizing the high volatility and low sooting tendency of the fuel for improved fuel efficiency with minimal hardware modifications to the engine. The CFD model predictions were first validated against experimental results generated using the stock engine hardware. A comprehensive design of experiments (DoE) study was performed at different operating conditions on a world-leading supercomputer, MIRA at Argonne National Laboratory, to accelerate the development of an optimized fuel-efficiency focused design while maintaining the engine-out NOx and soot emissions levels of the baseline production engine.

Fuels in the gasoline auto-ignition range (Research Octane Number (RON) > 60) have been demonstrated to be effective alternatives to diesel fuel in compression ignition engines. Such fuels allow more time for mixing with oxygen before combustion starts, owing to longer ignition delay. Moreover, by controlling fuel injection timing, it can be ensured that the in-cylinder mixture is “premixed enough” before combustion occurs to prevent soot formation while remaining “sufficiently inhomogeneous” in order to avoid excessive heat release rates. Gasoline compression ignition (GCI) has the potential to offer diesel-like efficiency at a lower cost and can be achieved with fuels such as low-octane straight run gasoline which require significantly less processing in the refinery compared to today’s fuels.

Nowadays Spark Ignition (SI) engine developments focus on downsizing, in order to increase the engine load level and consequently its efficiency. As a side effect, knock occurrence is strongly increased. The current strategy to avoid knock is to reduce the spark advance which limits the potential of downsizing in terms of consumption reduction. Reducing the engine propensity to knock is therefore a first order subject for car manufacturers. Engineers need competitive tools to tackle such a complex phenomenon. In this paper the 3D RANS simulations ability to satisfactorily represent knock tendencies is demonstrated. ECFM (Extended Coherent Flame Model) has been recently implemented by IFPEN in CONVERGE and coupled with TKI (Tabulated Kinetics Ignition) to represent Auto-Ignition in SI engine. These models have been applied on a single cylinder engine configuration dedicated to abnormal combustion study.

The current trend of downsizing used in gasoline engines, while reducing fuel consumption and CO2 emissions, imposes severe thermal loads inside the combustion chamber. These critical thermodynamic conditions lead to the possible auto-ignition (AI) of fresh gases hot-spots around Top-Dead-Center (TDC). At this very moment where the surface to volume ratio is high, wall heat transfer influences the temperature field inside the combustion chamber. The use of a realistic wall temperature distribution becomes important in the case of a downsized engine where fresh gases hot spots found near high temperature walls can initiate auto-ignition. This paper presents a comprehensive numerical methodology for an accurately prediction of thermodynamic conditions inside the combustion chamber based on Conjugate Heat Transfer (CHT).

An extensive numerical study of two-phase flow inside the nozzle holes and the issuing jets for a multi-hole direct injection gasoline injector is presented. The injector geometry is representative of the Spray G nozzle, an eight-hole counter-bored injector, from the Engine Combustion Network (ECN). Homogeneous Relaxation Model (HRM) coupled with the mixture multiphase approach in the Eulerian framework has been utilized to capture the phase change phenomena inside the nozzle holes. Our previous studies have demonstrated that this approach is capable of capturing the effect of injection transients and thermodynamic conditions in the combustion chamber, by predicting phenomenon such as flash boiling. However, these simulations were expensive, especially if there is significant interest in predicting the spray behavior as well.

The standard capability of engine experimental studies is that ensemble averaged quantities like in-cylinder pressure from multiple cycles and emissions are reported and the cycle to cycle variation (CCV) of indicated mean effective pressure (IMEP) is captured from many consecutive combustion cycles for each test condition. However, obtaining 3D spatial distribution of all the relevant quantities such as fuel-air mixing, temperature, turbulence levels and emissions from such experiments is a challenging task. Computational Fluid Dynamics (CFD) simulations of engine flow and combustion can be used effectively to visualize such 3D spatial distributions. A dual fuel engine is considered in the current study, with manifold injected natural gas (NG) and direct injected diesel pilot for ignition.