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NASA NTRS1996

A new methodology to determine kinetic parameters for one- and two-step chemical models

In this paper, a new methodology to determine kinetic parameters for simple chemical models and simple transport properties classically used in DNS of premixed combustion is presented. First, a one-dimensional code is utilized to performed steady unstrained laminar methane-air flame in order to verify intrinsic features of laminar flames such as burning velocity and temperature and concentration profiles. Second, the flame response to steady and unsteady strain in the opposed jet configuration is numerically investigated. It appears that for a well determined set of parameters, one- and two-step mechanisms reproduce the extinction limit of a laminar flame submitted to a steady strain. Computations with the GRI-mech mechanism (177 reactions, 39 species) and multicomponent transport properties are used to validate these simplified models. A sensitivity analysis of the preferential diffusion of heat and reactants when the Lewis number is close to unity indicates that the response of the flame to an oscillating strain is very sensitive to this number. As an application of this methodology, the interaction between a two-dimensional vortex pair and a premixed laminar flame is performed by Direct Numerical Simulation (DNS) using the one- and two-step mechanisms. Comparison with the experimental results of Samaniego et al. (1994) shows a significant improvement in the description of the interaction when the two-step model is used.

Mantel, T.↗

DOE OSTI2016

Isomer-specific vibronic structure of the 9-, 1-, and 2-anthracenyl radicals via slow photoelectron velocity-map imaging

Significance Polycyclic aromatic hydrocarbons (PAHs) are involved in soot nucleation following inefficient fuel combustion and are considered mutagens and environmental pollutants. They are also suspected to exist in the interstellar medium, although mechanisms for their formation in space are speculative. It is of great interest in these diverse fields to better characterize PAHs, including their dehydrogenated and charged derivatives, which are harder to isolate and probe. We use high-resolution anion photoelectron spectroscopy and quantum chemistry calculations to study the energetics, electronic states, and vibrational frequencies of the three dehydrogenated radical isomers of anthracene. These results provide signatures of these species for potential identification in space and illuminate subtle isomer-specific properties relevant to modeling their behavior in combustion and interstellar environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Cycle-to-Cycle Variations in Multi-Cycle Engine RANS Simulations

Reynolds-averaged Navier-Stokes (RANS) modeling is expected to deliver an ensemble-averaged result for the majority of turbulent flows. This could lead to the conclusion that multi-cycle internal combustion engine (ICE) simulations performed using RANS must exhibit a converging numerical solution after a certain number of consecutive cycles. However, for some engine configurations unsteady RANS simulations are not guaranteed to deliver an ensemble-averaged result. In this paper it is shown that, when using RANS modeling to simulate multiple engine cycles, the cycle-to-cycle variations (CCV) generated from different initial conditions at each cycle are not damped out even after a large number of cycles. A single-cylinder GDI research engine is simulated using RANS modeling and the numerical results for 20 consecutive engine cycles are evaluated for two specific operating conditions. One condition is characterized by stoichiometric operation and stable combustion (COVIMEP < 2%) and the other features dilute combustion resulting in misfire events and much higher COVIMEP. In both cases, multi-cycle RANS simulation results show cyclic variability. An in-depth analysis of the most significant physical and chemical quantities highlights that CCV are caused primarily by the variability of the in-cylinder flow. For stoichiometric combustion this does not greatly affect flame propagation, and the resulting fluctuations of the pressure traces are narrow. However, in the event of dilute combustion, the variability of the flow gains more importance, therefore delivering large cyclic fluctuations of in-cylinder pressure. Even though unsteady RANS simulations are not expected to predict as much variability in engine flows as LES, in particular for stable cases, they can still be used to capture typical combustion stability features in an internal combustion engine. This paper shows that the occurrence of CCV when using multi-cycle RANS modeling is not a numerical artifact or the effect of changes in the computational grid from cycle to cycle. Cold-flow analysis reveals that the variability of the simulated flow is intrinsic for the unsteady RANS approach and can only be damped out by increasing numerical viscosity, either by increasing the cell size or by adding up-winding. This is proved in a simplified non-ICE case such as the simulation of the vortex shredding from a cylinder in cross flow. Also, the effect of numerical viscosity on CCV is shown for multi-cycle engine simulations by using a simplified combustion model. Finally, it is shown that multi-cycle RANS can successfully predict the effect of changing specific engine parameters, such as the properties of the ignition system, on cyclic variability and combustion stability.

Scarcelli, Riccardo↗

NASA NTRS1978

Transient processes in the combustion of nitramine propellants

A transient combustion model of nitramine propellants is combined with an isentropic compression shock formation model to determine the role of nitramine propellant combustion in DDT, excluding effects associated with propellant structural properties or mechanical behavior. The model is derived to represent the closed pipe experiment that is widely used to characterize explosives, except that the combustible material is a monolithic charge rather than compressed powder. Computations reveal that the transient combustion process cannot by itself produce DDT by this model. Compressibility of the solid at high pressure is the key factor limiting pressure buildups created by the combustion. On the other hand, combustion mechanisms which promote pressure buildups are identified and related to propellant formulation variables. Additional combustion instability data for nitramine propellants are presented. Although measured combustion response continues to be low, more data are required to distinguish HMX and active binder component contributions. A design for a closed vessel apparatus for experimental studies of high pressure combustion is discussed.

Cohen, N. S.↗

DOE OSTI2021

EGR Dilution and Fuel Property Effects on High-Efficiency Spark-Ignition Flames

Modern spark ignition internal combustion engines rely on fast combustion rates and high dilution to achieve high brake thermal efficiencies. To accomplish this, new engine designs have moved towards increased tumble ratios and stroke-to-bore ratios. Increased tumble ratios correlate positively with increases in turbulent kinetic energy and improved fuel and residual gas mixing, all of which favor faster and more efficient combustion. Longer stroke-to-bore ratios allow higher geometric compression ratios and use of late intake valve closing to control peak compression pressures and temperatures. The addition of dilution to improve efficiency is limited by the resulting increase in combustion instabilities manifested by cycle-to-cycle variability. A number of effects - preferential diffusion, turbulence-combustion interactions, stochastic flow patterns, laminar-turbulent flame kernel transitions, and relative length and velocity scales between flame and turbulence - are believed to be responsible for the increase in cycle-to-cycle variations, where their contributions are likely interlinked. Several studies have shown the influence of stochastic flow characteristics on the nature of combustion instabilities, such as velocity patterns on flame kernel formation and cycle-to-cycle variations in residual gas. However, few have focused on the specific effects of fuel properties. The objective of this work is to contrast the effects of dilution on propane stoichiometric combustion against gasoline. Dilution tolerance experiments were conducted in a purpose-built high stroke-to-bore ratio single cylinder engine with both gasoline and LPG. Three-dimensional full cycle computational fluid dynamics (CFD) simulations employing a level-set combustion approach and Reynolds averaged Navier-Stokes (RANS) turbulence modeling was used to qualitatively assess the changes in length and velocity scales for turbulence and the flame. The experimental results showed that LPG can tolerate higher exhaust gas recirculation (EGR) dilution under a variety of conditions. Analysis of CFD simulations showed that propane flames are likely less sensitive to influences from the flow field due to less thickening of the flame and higher effective flame speeds.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2019

Materials 2018 Annual Progress Report

The Materials Technology Program supports the Vehicles Technologies Office’s mission to help consumers and businesses reduce their transportation energy costs while meeting or exceeding vehicle performance expectations. The propulsion materials research portfolio seeks to develop higher performance materials that can withstand increasingly extreme environments and address the future properties needs of a variety of high-efficiency powertrain types, sizes, fueling concepts, and combustion modes. Advanced lightweight materials enable improvements in fuel economy by providing properties that are equal to or better than traditional materials at a lower weight. Because it takes less energy to accelerate a lighter object, replacing cast-iron and traditional steel components with lightweight materials such as high-strength steel, magnesium (Mg), aluminum (Al), and polymer composites can directly reduce a vehicle’s fuel consumption. Materials technology activities focus on the following cost and performance targets: (1) enable a 25% weight reduction for light-duty (LD) vehicles including body, chassis, and interior as compared to a model year 2012 baseline at no more than a $\$$5/lb-saved increase in cost; and (2) validate a 25% improvement in high-temperature (300°C) development of engine exhaust catalyst materials strength relative to components made with 2010 baseline cast Al alloys (A319 or A356) for improved efficiency LD engines.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Fuel Effects on Advanced Compression Ignition Load Limits

In order to increase the efficiency of light-duty gasoline engines, the Co-Optimization of Fuels and Engines (Co-Optima) initiative from the U.S. Department of Energy is investigating multi-mode combustion strategies. Multi-mode combustion can be describe as using conventional spark-ignited combustion at high loads, and at the part-load operating conditions, various advanced compression ignition (ACI) strategies are being investigated to increase efficiency. Of particular interest to the Co-Optima initiative is the extent to which optimal fuel properties and compositions can enable higher efficiency ACI combustion over larger portions of the operating map. Extending the speed-load range of these ACI modes can enable greater part-load efficiency improvements for multi-mode combustion strategies. In this manuscript, we investigate fuel effects for six different fuels, including four with a research octane number (RON) of 98 and differing fuel chemistries, iso-octane, and a market representative E10 fuel, on the load limits for two different ACI strategies: spark-assisted compression ignition (SACI) and partial fuel stratification-gasoline compression ignition (PFS-GCI) operation. Experimental results show that limits to intake boosting limit high load operation for most fuels, but high smoke emissions for high particulate matter index (PMI) fuels under SACI conditions could also be a limitation. Contrastingly, low load is limited by combustion efficiency, but these effects have more pronounced variation with fuel chemistry for PFS-GCI than with SACI. Additional, distinct effects affecting autoignition timing and peak heat release at higher speeds were identified for fuels having different low temperature heat release (LTHR) propensities for both ACI modes.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2017

Comparative ignition tests of coal under oxy-fuel conditions in a standardized laboratory test rig

Ignitability is important to characterize pulverized coal combustion, as it is directly related to flame stability. The current paper describes a practical test rig for rapid laboratory analysis of pulverized coal cloud ignition properties. The system has been designed for conventional coal combustion conditions using air as the oxidant. In the current work, the measurement principle of the device is described and its adaption to and applicability for oxy-fuel combustion tests is demonstrated. Four coals with different rank were measured in air and in oxy-fuel atmospheres containing 20–35 vol% O 2 in CO 2 . Finally, the major influencing factors for the investigated samples were found to be the coal rank and the gas-phase oxygen concentration, while a minor influence of particle size was observed.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2021

Large Eddy Simulation of Lean Mixed-Mode Combustion Assisted by Partial Fuel Stratification in a Spark-Ignition Engine

Partial fuel stratification (PFS) is a promising fuel injection strategy to improve the stability of lean combustion by applying a small amount of pilot injection right before spark timing. Mixed-mode combustion, which makes use of end-gas autoignition following conventional deflagration-based combustion, can be further utilized to speed up the overall combustion. In this study, PFS-assisted mixed-mode combustion in a lean-burn direct injection spark-ignition (DISI) engine is numerically investigated using multi-cycle large eddy simulation (LES). A previously developed hybrid G-equation/well-stirred reactor combustion model for the well-mixed operation is extended to the PFS-assisted operation. The experimental spray morphology is employed to derive spray model parameters for the pilot injection. The LES-based model is validated against experimental data and is further compared with the Reynolds-averaged Navier–Stokes (RANS)-based model. Overall, both RANS and LES predict the mean pressure and heat release rate traces well, while LES outperforms RANS in capturing the cycle-to-cycle variation (CCV) and the combustion phasing in the mass burned space. Liquid and vapor penetrations obtained from the simulations agree reasonably well with the experiment. Detailed flame structures predicted from the simulations reveal the transition from a sooting diffusion flame to a lean premixed flame, which is consistent with experimental findings. LES captures more wrinkled and stretched flames than RANS. Finally, the LES model is employed to investigate the impacts of fuel properties, including heat of vaporization (HoV) and laminar burning speed (SL). Combustion phasing is found more sensitive to SL than to HoV, with a larger fuel property sensitivity of the heat release rate from autoignition than that from deflagration. Moreover, the combustion phasing in the PFS-assisted operation is shown to be less sensitive to SL compared with the well-mixed operation.

fuel property sensitivity↗

DOE OSTI2018

FY2017 Materials Annual Progress Report

The Materials Technology subprogram supports the Vehicle Technology Office’s mission to help consumers and businesses reduce their transportation energy costs while meeting or exceeding vehicle performance expectations. The Propulsion Materials research portfolio seeks to develop higher performance materials that can withstand increasingly extreme environments and address the future properties needs of a variety of high efficiency powertrain types, sizes, fueling concepts, and combustion modes. Advanced Lightweight Materials research enables improvements in fuel economy by providing properties that are equal to or better than traditional materials at a lower weight. Because it takes less energy to accelerate a lighter object, replacing cast iron and traditional steel components with lightweight materials such as high-strength steel, magnesium (Mg), aluminum (Al), and polymer composites can directly reduce a vehicle’s fuel consumption. Materials technology activities focus on the following cost and performance targets: (1) enable a 25 percent weight reduction for light-duty vehicles including body, chassis, and interior as compared to a 2012 baseline at no more than a $5/lb-saved increase in cost; and (2) validate a 25 percent improvement in high temperature (300°C) component strength relative to components made with 2010 baseline cast Al alloys (A319 or A356) for improved efficiency light-duty engines.

36 MATERIALS SCIENCE↗

DOE OSTI2014

A study of structural, optical and dielectric properties of crystalline Sr{sub 2}Nb{sub 2}O{sub 7} nanoparticles synthesized by a modified combustion technique

Nanocrystalline Strontium Pyroniobate is synthesized by a novel auto-igniting combustion technique. The X-Ray diffraction studies reveal that Strontium Niobate possesses orthorhombic structure. Phase purity and structure of the nanopowder is further examined using Fourier-Transform Infrared and Raman spectroscopy. The average particle size of the as prepared nanoparticles from the Transmission Electron Microscopy is 30 nm. Sr{sub 2}Nb{sub 2}O{sub 7} is a photoluminescent material and the optical band gap determined from the UV-DRS spectrum is 2.7eV. The sample is sintered at an optimized temperature of 1350°C for 2 hours and obtained maximum density. The dielectric constant and loss factor values obtained at 5MHz for a well-sintered Strontium Niobate pellet is found to be 40 and 3.9×10{sup −3} respectively, at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Co-Hydrotreatment of Pyrolytic Lignin and Waste Cooking Oil to Produce Hydrocarbons

The co-hydrotreatment of pyrolysis bio-oils and vegetable oils could facilitate the integration of bioderived fuels into existing fuel infrastructures without significant modifications. Co-hydrotreatment studies with different PL/WCO blend ratios (0, 10, 20, 30, and 40 wt %) were conducted over the NiMo/γ-Al 2 O 3 catalyst. The coke formation value for WCO was 0.7 wt % and ranged between 1.5 and 2.5 wt % with the increase of pyrolytic lignin in the blend. The data suggest that coke is formed from both the sugar- and lignin-derived oligomers since the coke yield reported in this study is comparable with the coke yield obtained by coprocessing the bio-oil fraction without light oxygenate compounds, based on previous studies. All blends are recommended for co-hydrotreatment based on coke yield. The resulting organic phase was distilled into hydrocarbons at <150 °C, 150 to 250 °C, and 250 to 350 °C. The organic product’s overall hydrocarbon distribution was strongly dependent on the pyrolytic lignin concentration. The yield of the distillation cut with a boiling point range between 250 and 350 °C was higher in the hydrotreated samples, with more than 20% during distillation. Two-dimensional GC×GC was used to determine carbon distribution on the combustibles. FTIR and UV fluorescence spectra showed that most feedstocks were converted to potential combustibles for transportation applications after hydrotreatment. The distillation cuts properties, such as density, viscosity, and surface tension, were reported and compared to transportation fuel properties. Hydrocarbon yields reveal the potential of cohydrotreatment to upgrade pyrolytic lignin into valuable products. Furthermore, these findings provide useful insights into utilizing pyrolytic lignin to produce promising combustibles suitable for transportation applications.

co-hydrotreatment↗

DOE OSTI2012

The Effects of Fuel Characteristics on Stoichiometric Spark-Assisted HCCI

The characteristics of fuel lean HCCI operation using a variety of fuels are well known and have been demonstrated using different engine concepts in the past. In contrast, stoichiometric operation of HCCI is less well documented. Recent studies have highlighted the benefits of operating at a stoichiometric condition in terms of load expansion combined with the applicability of three way catalyst technology to reduce NOx emissions. In this study the characterization of stoichiometric HCCI using gasoline-like fuels was undertaken. The fuels investigated are gasoline, a 50 vol% blend of iso-butanol and gasoline (IB50), and an 85% vol blend of ethanol and gasoline (E85). A single cylinder engine operating with direct injection and spark assist combined with a fully variable hydraulic valve actuation system allowed a wide range of operating parameters to be studied. The resultant fuel properties which differed in terms of octane rating, fuel oxygenation and heat of vaporization show that stoichiometric HCCI is possible using a range of fuels but that these fuel characteristics do have some effect on the combustion characteristics. How these fuel properties can enable an increased engine operating envelope to be achieved, in comparison with both fuel lean HCCI and conventional spark ignited combustion, is then discussed.

02 PETROLEUM↗

NASA NTRS1992

The Combustion Phase of Burning Metals

Glassman's hypothesis and burn ratio are examined for their suitability for predicting the phase of combustion of metals. Neither criterion is validated based on either published property values or experimental evidence. Inconsistencies in published property values and definitions are noted. Computer calculations provide a more appropriate descriptions of the compositions of the combustion products and the adiabatic flame temperature of a burning metal at equilibrium. Dissociation temperatures (and product compositions) for 11 metals are computed using a specified quantity of thermal energy and compared with adiabatic flame temperatures.

Steinberg, Theodore A.↗

NASA NTRS1991

The PDF method for turbulent combustion

Probability Density Function (PDF) methods provide a means of calculating the properties of turbulent reacting flows. They have been successfully applied to many turbulent flames, including some with finite rate kinetic effects. Here the methods are reviewed with an emphasis on computational issues and their application to turbulent combustion.

Pope, S. B.↗

DOE OSTI2023

Solution combustion synthesis of iron-based alumina catalysts for dehydrogenation of fossil fuels

Microwave-assisted thermocatalytic dehydrogenation of fossil fuels has been proposed as a method for hydrogen production with no CO2 emissions. The byproduct is carbon, which has a commercial value. Iron-based alumina nanocomposites are promising catalysts for this process as they both absorb microwave radiation and catalyze the dehydrogenation. In addition, they may have magnetic properties, which could be used for their separation from the carbon byproduct. Solution combustion synthesis (SCS) is an attractive technique for the fabrication of iron-based alumina nanocomposites because it can produce high specific surface area oxides in a facile manner. However, the effects of the heating mode, the fuel, and the iron/aluminum ratio on the combustion synthesis behavior and the product properties have not been studied yet. In the present work, the iron-based alumina nanocomposites were obtained by SCS using a hotplate, a muffle furnace, and a microwave oven. The initial mixtures were aqueous solutions of iron nitrate, aluminum nitrate, and an organic fuel. The concentrations of the two nitrates were varied in proportion to Fe:Al molar ratios of 1:2, 1:1, and 2:1. Two fuels were tested: citric acid and glycine. The combustion was less vigorous when citric acid was used as the fuel, which is explained by the lower exothermicity of the reaction. X-ray diffraction analysis of the products confirmed the formation of complex oxides of Fe and Al, specifically it detected hercynite and magnetite phases. Brunauer-Emmett-Teller surface area analysis has shown that the powders obtained using citric acid have specific surface areas as high as 276 m2/g, significantly higher than those obtained using glycine. Muffle furnace and hotplate heating led to comparable specific surface areas, while microwave heating resulted in significantly lower specific surface areas. The magnetic properties of the products increase with increasing the Fe/Al molar ratio from 1:2 (no response to a magnetic field) to 1:1 (weak response) and 2:1 (strong response).

solution combustion synthesis, nanoscale oxides, f↗

NASA NTRS1988

Finite-rate water condensation in combustion-heated wind tunnels

A quasi-one-dimensional method for computing finite rate nucleation and droplet growth of water in a supersonic expansion of combustion products is presented. Sample computations are included for the Langley 8 foot High Temperature Tunnel, but the method can also be applied to other combustion heated wind tunnels. The sample results indicate that the free stream static pressure can be in the range of 25 to 60 percent greater than that computed for isentropic nozzle flow without water condensation. The method provides a tool for examining the effects of water condensation on static state properties and velocity of the supersonic stream in combustion heated wind tunnels.

Erickson, Wayne D.↗

DOE OSTI2018

A detailed modeling study of radiative heat transfer in a heavy-duty diesel engine

In recent years, the importance of radiative heat transfer in combustion has been increasingly recognized. Detailed models have become available that accurately represent the complex spectral radiative properties of reacting gas mixtures and soot particles, and new methods have been developed to solve the radiative transfer equation (RTE). At the same time, the trends toward higher operating pressures and higher levels of exhaust-gas recirculation in compression-ignition engines, together with the demand for higher quantitative accuracy from in-cylinder CFD models, has led to renewed interest in radiative transfer in engines. In this report an in-depth investigation of radiative heat transfer is performed for a heavy-duty diesel truck engine over a range of operating conditions. Results from 10 different combinations of turbulent combustion models, spectral radiation property models, and RTE solvers are compared to provide insight into the global influences of radiation on energy redistribution in the combustion chamber, heat losses, and engine-out pollutant emissions (NO and soot). Also, the relative importance of the individual contributions of molecular gas versus soot radiation, the spectral model, the RTE solver, and unresolved turbulent fluctuations in composition and temperature (turbulence–radiation interactions – TRI) are investigated. Local instantaneous temperatures change by as much as 100 K with consideration of radiation, but the global influences of radiation on heat losses and engine-out emissions are relatively small (in the 5–10% range). Molecular gas radiation dominates over soot radiation, consideration of spectral properties is essential for accurate predictions of reabsorption, a simple RTE solver (a first-order spherical harmonics – P1 – method) is sufficient for the conditions investigated, and TRI effects are small (less than 10%). While the global influences of radiation are relatively small, it is nevertheless desirable to explicitly account for radiation in in-cylinder CFD. To that end, a simplified CFD radiation model has been proposed, based on the findings reported here.

42 ENGINEERING↗