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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Flame kinetics at scramjet-engine-relevant conditions: Role of prompt dissociation of weakly-bound radicals

Combustion in high-speed ram-based propulsion engines occurs under distinct thermodynamic conditions of high reactant temperatures (greater than 1000 K) and relatively low pressures (<5 atm). There is a lack of fundamental flame measurements at such conditions that result in adiabatic flame temperatures (T ad ) exceeding 2500 K. In this work, we have measured laminar flame speeds of oxygen-enriched CH 4 /oxidizer mixtures at sub-atmospheric conditions to probe kinetics at high T ad using the isobaric spherically expanding flame approach. Simulations with recent kinetic models revealed increasing differences between data and model predictions with increasing T ad , reaching up to 25 %. Kinetic analyses reveal that at the thermodynamic conditions in these O 2 -enriched flames, i.e., lower pressures and higher T ad , the effects of HCO prompt dissociation are accentuated. In addition to HCO, the prompt dissociations of CH 2 OH and C 2 H 5 are also considered. Here, the prompt dissociations of all three radicals were evaluated and their effects considered in flame speed simulations. Reaction path analysis for the present flames revealed that approximately half of the reaction flux for HCO formation undergoes prompt dissociation to H + CO. Furthermore, these analyses also revealed that the pathways and sensitive reactions are similar between oxygen-enriched fuel/oxidizer mixtures and preheated fuel/air mixtures, if both have similar T ad . Thus, flames of oxygen-enriched mixtures could be a surrogate to probe the flame chemistry of highly preheated mixtures at relatively low pressures that are often encountered in ram-based propulsion engine combustors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

DPE Techno-Economic Analyses

This National Energy Technology Laboratory (NETL) report presents the results of an extensive set of techno-economic analyses for several open-cycle coal fuel oxy-fired direct power extraction (DPE) concepts. These power cycles make use of a conducting plasma accelerated through a magnetic field to generate direct current directly without the need for moving parts. Similar to gas turbines, the efficiency of the power cycle increases with increasing working fluid temperature and typically, plasma temperatures are much higher than the inlet temperature of even the most advanced gas turbine available today, affording the opportunity for very high cycle efficiencies. Most of the study uses high-fidelity models to assess a coal-fueled oxy-combustion DPE system with an AUSC steam bottoming cycle. Two baseline configurations were explored, one with relatively conservative operating point parameters and another with relatively aggressive operating point parameters. Additional analysis on the high-fidelity models as well as reduced order models were performed to analyze the cost and performance potential more thoroughly for the baseline systems and to compare their performance to two alternate open-cycle DPE systems.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Microphysical properties of atmospheric soot and organic particles: measurements, modeling, and impacts

Atmospheric soot and organic particles from fossil fuel combustion and biomass burning modify Earth’s climate through their interactions with solar radiation and through modifications of cloud properties by acting as cloud condensation nuclei and ice nucleating particles. Recent advancements in understanding their individual properties and microscopic composition have led to heightened interest in their microphysical properties. This review article provides an overview of current advanced microscopic measurements and offers insights into future avenues for studying microphysical properties of these particles. To quantify soot morphology and ageing, fractal dimension ( D f ) is a commonly employed quantitative metric which allows to characterize morphologies of soot aggregates and their modifications in relation to ageing factors like internal mixing state, core-shell structures, phase, and composition heterogeneity. Models have been developed to incorporate D f and mixing diversity metrics of aged soot particles, enabling quantitative assessment of their optical absorption and radiative forcing effects. The microphysical properties of soot and organic particles are complex and they are influenced by particle sources, ageing process, and meteorological conditions. Furthermore, soluble organic particles exhibit diverse forms and can engage in liquid–liquid phase separation with sulfate and nitrate components. Primary carbonaceous particles such as tar balls and soot warrant further attention due to their strong light absorbing properties, presence of toxic organic constituents, and small size, which can impact human health. Future research needs include both atmospheric measurements and modeling approaches, focusing on changes in the mixing structures of soot and organic particle ensembles, their effects on climate dynamics and human health.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Combined Data and Deep Learning Model Uncertainties: An Application to the Measurement of Solid Fuel Regression Rate

In complex physical process characterization, such as the measurement of the regression rate for solid hybrid rocket fuels, where both the observation data and the model used have uncertainties originating from multiple sources, combining these in a systematic way for quantities of interest (QoI) remains a challenge. In this paper, we present a forward propagation uncertainty quantification (UQ) process to produce a probabilistic distribution for the observed regression rate r. We characterized two input data uncertainty sources from the experiment (the distortion from the camera U c and the non-zero-angle fuel placement U Y ), the prediction and model form uncertainty from the deep neural network (U m ), as well as the variability from the manually segmented images used for training it (U s ). Here, we conducted seven case studies on combinations of these uncertainty sources with the model form uncertainty. The main contribution of this paper is the investigation and inclusion of the experimental image data uncertainties involved, and how to include them in a workflow when the QoI is the result of multiple sequential processes.

42 ENGINEERING↗
DOE OSTI2024

Application of a Comprehensive Lagrangian–Eulerian Spark-Ignition Model to Different Operating Conditions

Increasing engine efficiency is essential to reducing emissions, which is a priority for automakers. Unconventional modes such as boosted and highly dilute operation have the potential to increase engine efficiency but suffer from stability concerns and cyclic variability. To aid engineers in designing ignition systems that reduce cyclic variability in such engine operation modes, reliable and accurate spark-ignition models are necessary. Here, in this article, a Lagrangian–Eulerian spark-ignition (LESI) model is used to simulate electrical discharge, spark channel elongation, and ignition in inert or reacting crossflow within a combustion vessel, at different pressures, flow speeds, and dilution rates. First the model formulation is briefly revisited. Then, the experimental and simulations setups are presented. The results showcase the model’s ability to predict the secondary circuit voltage, current, and power signals, in addition to the spark channel elongation, for the inert cases, or flame front growth, for the reacting cases. The results also compare simulation spark channel and flame growth plots to experimental Schlieren images at different instants in time. This work serves to highlight LESI’s ability to predict the characteristics of discharge and ignition across a variety of operating conditions.

42 ENGINEERING↗
DOE OSTI2022

Potassium carbonate decomposition modeling within rotating detonation engines for direct power extraction applications

We report that recently, there has been a significant interest in detonation-based combustion systems, such as rotating detonation engines (RDE), due to potential performance advantages in propulsion and energy applications. This includes improvements in thermodynamic efficiency, inherently high gas velocities, and the possibility of achieving an increase in total pressure (i.e. pressure gain) through the combustion process. Due to approximating a constant volume combustion process, these devices also tend to exhibit extremely high local gas temperatures relative to a comparable constant pressure combustor. These advantages overlap well with desirable performance characteristics of direct power extraction (DPE) technologies, such as a magnetohydrodynamic (MHD) generator. Typically, in DPE systems hot combustion products are seeded with an easily ionizable material such as potassium carbonate (K 2 CO 3 ) in order to boost the electrical conductivity. However, due to the short gas residence times within an RDE, it was unclear whether forming an electrically conductive combustion plasma would be feasible for integration with a downstream MHD generator. A model is presented which describes the heating, decomposition, and ionization of solid K 2 CO 3 particles and aqueous solutions of K 2 CO 3 in water, for a given initial particle diameter. This model was combined with available computational fluid dynamics (CFD) data for an oxygen-methane RDE in a one-way coupled Eulerian-Lagrangian framework to predict particle trajectories and the corresponding heating, decomposition, and ionization histories. Electrical conductivities were computed using a previously developed model, and a method was proposed to determine an equivalent average electrical conductivity. Results show that particle sizes below ~30 µm are able to fully decompose before reaching the exit of the RDE. While the one-way coupled nature of the simulations precluded rigorous evaluation of the effects of seed material on detonability, a substantial temperature reduction is expected at the detonation wave front due to heating and decomposition. A preliminary comparison is presented between the RDE and an equivalent constant pressure adiabatic combustor, showing a potential performance advantage for the RDE.

42 ENGINEERING↗
DOE OSTI2020

Knock Mitigation Effectiveness of EGR across the Pressure-Temperature Domain

Exhaust gas recirculation (EGR) has been shown to enable efficiency improvements in SI engines through multiple different mechanisms, including decreasing the knock propensity at high load, which allows higher compression ratio. While many of the benefits of EGR are applicable to both low and high power density engines, including reductions in pumping work and improved specific heat ratio, the knock benefits and corresponding compression ratio increases have been limited to low power density naturally aspirated engines primarily intended for hybrid vehicle architectures. An earlier study [1] indicated that there may be a kinetic limitation for the ability of EGR to mitigate knock under these conditions, but that study only considered a small number of conditions. In this investigation, we expand on that study while also providing data for model validation for the new light-duty combustion consortium from the U.S. Department of Energy: Partnership for Advancing Combustion Engines (PACE). In this investigation, the effectiveness of EGR to mitigate knock is studied with regards to the effect of engine speed (1,500 and 3,000 rpm), changing trajectory in the pressure-temperature domain by varying the intake manifold temperature (35, 60, and 90 deg C), and by considering the effect of minor species by studying the effect of untreated EGR vs. EGR that has been treated by an automotive three-way catalyst. Additionally, to increase the relevance of these data for future modeling studies, the performance of the full boiling range gasoline was compared relative to a surrogate formulation. The study found that the fuel surrogate performs well, confirmed the kinetic limitations of EGR to mitigate knock under boost, and showed improvements in EGR performance with catalyzed EGR.

42 ENGINEERING↗
DOE OSTI2023

Development and evaluation of a skeletal mechanism for EHN additized gasoline mixtures in large Eddy simulations of HCCI combustion

Advanced Low Temperature Combustion modes, such as the Sandia proposed Additive-Mixing Fuel Injection (AMFI), can unlock significant potential to boost fuel conversion efficiency and ultimately improve the energy conversion of internal combustion engines. This is a novel improved combustion process that is enabled by supplying small (<5%) variable amounts of autoignition improver to the fuel to enhance the engine operation and control. Common, diesel-fuel ignition-quality enhancing additive, 2-ethylexyl nitrate (EHN), is doped into gasoline to enable Sandia LTGC + AMFI combustion. This manuscript focuses on the development of a reduced sub-mechanism for EHN chemical kinetics at engine relevant conditions that is implemented into a skeletal mechanism for chemical kinetic studies of gasoline surrogate fuels. The mechanism validation utilized zero-dimensional numerical simulations and comparison to shock tube ignition-delay data of pure and EHN-doped n-heptane. Additional validation is presented with Homogeneous Charge Compression-Ignition (HCCI) engine data of pure and EHN-doped research-grade E10 gasoline. Then, the mechanism was deployed in a 3-D computational fluid dynamics (CFD) using Large Eddy Simulations (LES) to model the HCCI engine experiments of 0.4% vol EHN additized E10 gasoline at several equivalence ratios. Simulations showed a very good performance of the mechanism, and the model accurately reproduced (a) the ignition point, (b) combustion phasing, (c) combustion duration, and (d) the peak of the heat release rates of the engine experiments. The results show that EHN promotes Low-Temperature Heat Release, ultimately driving the gasoline to autoignite at thermodynamic conditions where the fuel would not otherwise ignite. Overall, this work demonstrates a viable reduced chemical-kinetic mechanism for EHN and shows that it can be combined with a skeletal gasoline mechanism for CFD-LES analysis of well-mixed LTGC that matches well with experimental results. The CFD-LES analysis also shows the spatial distribution of EHN-fuel interactions that control the autoignition throughout the combustion chamber.

Guleria, Gaurav↗
DOE OSTI2023

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties**

Abstract The study presents an ab‐initio based framework for the automated construction of microkinetic mechanisms considering correlated uncertainties in all energetic parameters and estimation routines. 2000 unique microkinetic models were generated within the uncertainty space of the BEEF‐vdW functional for the oxidation reactions of representative exhaust gas emissions from stoichiometric combustion engines over Pt(111) and compared to experiments through multiscale modeling. The ensemble of simulations stresses the importance of considering uncertainties. Within this set of first‐principles‐based models, it is possible to identify a microkinetic mechanism that agrees with experimental data. This mechanism can be traced back to a single exchange‐correlation functional, and it suggests that Pt(111) could be the active site for the oxidation of light hydrocarbons. The study provides a universal framework for the automated construction of reaction mechanisms with correlated uncertainty quantification, enabling a DFT‐constrained microkinetic model optimization for other heterogeneously catalyzed systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Investigating the kinetic effect of prenol on iso -octane auto-ignition by means of an experimental and modeling study

A detailed experimental and kinetic modeling study was dedicated to understand the reported octane hyperboosting effect of prenol, by means of the measurement of the ignition delay times of its blends with iso -octane, and measurement of the mole fraction profiles of the fuels and intermediates inside the ULille rapid compression machine. Here, these results show that prenol addition leads to a reduction of the first-stage ignition phenomena and negative temperature coefficient behavior, which is only qualitatively captured by the model and is consistent with knock resistance improvement. It is suggested that this behavior is caused by two different factors. The first originates from gas-phase reactivity of prenol, and spans from the formation of unreactive unsaturated species through resonance-stabilized radicals, thereby constituting a competitive pathway for the radical pool generated by iso -octane. The second is of catalytic nature and cannot be captured by means of gas-phase kinetic modeling, but could also play an important role in the behavior of prenol in internal combustion engines.

42 ENGINEERING↗
DOE OSTI2023

A computational fluid dynamics model to estimate local quantities in firebrand char oxidation

Firebrand burning is a complex phenomenon that is influenced by several parameters which are difficult to fully explore experimentally. Computational fluid dynamics models capable of predicting local quantities are essential for accurate prediction of char oxidation in firebrands. This article presents a computational fluid dynamics model to estimate firebrand mass loss, diameter change, and surface temperature during char oxidation. The model was validated using previously conducted wind tunnel experiments. These experiments were conducted for firebrands of two different aspect ratios, which were arranged in three different configurations (single, horizontal array, and vertical array), and for four different wind speeds (0.5, 1, 1.5, and 2 m/s). The computational fluid dynamics results were compared with a previous 1 D model. In all the test cases, the computational fluid dynamics model predicted the physical phenomena with significantly improved accuracy compared to a 1 D model. The char oxidation model presented in this article can be coupled with other models to study firebrand generation and trajectory, biomass pyrolysis, fluidized bed reactors, and coal combustion.

Engineering↗
DOE OSTI2023

Design and Modeling of an 80 bar Oxy-Combustor for Direct Fired Supercritical CO2 Applications

As supercritical CO2 power cycles for fossil energy power generation continue to generate interest, there are significant issues and unanswered questions regarding injector design, flame stabilization, wall heat transfer, CO emissions, combustion dynamics and other combustion phenomenon. For natural gas, direct-fired cycles with carbon capture it is believed that Computational Fluid Dynamics (CFD) modeling will play an essential role in the combustor design process. To accurately model turbulent reacting flows at these unique conditions, experimental data is needed to validate CFD codes and sub-models and is currently lacking at conditions relevant for these cycles. This paper presents the conceptual design and CFD simulations of an experimental 80 bar oxy-combustion facility and test article currently under construction at NETL. The facility is targeted towards the testing of a single injector, direct-fired sCO2 combustor at the 100 kW thermal output level. While these conditions do not reflect the actual Allam cycle operating conditions (300 bar) they are viewed as a stepping stone in the model validation process at supercritical conditions. Reynolds Averaged Navier-Stokes as well as Large Eddy Simulation are used to model the turbulent combustion process and aid in the design of the combustor and injector. Process parameters including oxidizer preheat temperature and combustor flowrate are investigated.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

In situ temperature measurements in sooting methane/air flames using synchrotron x-ray fluorescence of seeded krypton atoms

Synchrotron x-ray fluorescence has been used to measure temperatures in optically dense gases where traditional methods would fail. These data provide a benchmark for stringent tests of computational fluid dynamics models for complex systems where physical and chemical processes are intimately linked. The experiments measured krypton number densities in a sooting, atmospheric pressure, nonpremixed coflow flame that is widely used in combustion research. The experiments not only form targets for the models, but the simulations also identify potential sources of uncertainties in the measurements, allowing for future improvements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Multi-dimensional modeling of mixture preparation in a direct injection engine fueled with gaseous hydrogen

With the recent advances of direct injection (DI) technology, introducing hydrogen into the combustion chamber through DI is being considered as a viable approach to circumvent backfire and pre-ignition encountered in early generations of hydrogen engines. As part of a broader vision to develop a robust numerical model to study hydrogen spark ignition (SI) combustion in internal combustion (IC) engines, the present numerical investigation focuses on mixture preparation in a hydrogen DI SI engine. This study is carried out with a single hole injector with gaseous hydrogen injected at 100 bar injection pressure. Simulations are carried out for high and low tumble configurations and validated against optical data acquired from planar laser induced fluorescence (PLIF) measurements. Varying mesh configurations are investigated for the impact on in-cylinder mixture distribution. A particular emphasis is placed on the effect of nozzle geometry and mesh orientation near the wall. Overall, the computational model is found to predict the mixture distribution in the combustion cylinder reasonably well. The results showed that the alignment of mesh with the flow direction is important to achieve good agreement between numerical analysis and optical measurement data.

08 HYDROGEN↗
DOE OSTI2021

North American boreal forests are a large carbon source due to wildfires from 1986 to 2016

Wildfires are a major disturbance to forest carbon (C) balance through both immediate combustion emissions and post-fire ecosystem dynamics. Here we used a process-based biogeochemistry model, the Terrestrial Ecosystem Model (TEM), to simulate C budget in Alaska and Canada during 1986–2016, as impacted by fire disturbances. We extracted the data of difference Normalized Burn Ratio (dNBR) for fires from Landsat TM/ETM imagery and estimated the proportion of vegetation and soil C combustion. We observed that the region was a C source of 2.74 Pg C during the 31-year period. The observed C loss, 57.1 Tg C year -1 , was attributed to fire emissions, overwhelming the net ecosystem production (1.9 Tg C year -1 ) in the region. Our simulated direct emissions for Alaska and Canada are within the range of field measurements and other model estimates. As burn severity increased, combustion emission tended to switch from vegetation origin towards soil origin. When dNBR is below 300, fires increase soil temperature and decrease soil moisture and thus, enhance soil respiration. However, the post-fire soil respiration decreases for moderate or high burn severity. The proportion of post-fire soil emission in total emissions increased with burn severity. Net nitrogen mineralization gradually recovered after fire, enhancing net primary production. Net ecosystem production recovered fast under higher burn severities. The impact of fire disturbance on the C balance of northern ecosystems and the associated uncertainties can be better characterized with long-term, prior-, during- and post-disturbance data across the geospatial spectrum. Our findings suggest that the regional source of carbon to the atmosphere will persist if the observed forest wildfire occurrence and severity continues into the future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Comparison of Radiation Models for a Turbulent Piloted Methane/Air Jet Flame: A Frozen-Field Study

Numerical modeling of radiative transfer in nongray reacting media is a challenging problem in computational science and engineering. The choice of radiation models is important for accurate and efficient high-fidelity combustion simulations. Different applications usually involve different degrees of complexity, so there is yet no consensus in the community. In this paper, the performance of different radiative transfer equation (RTE) solvers and spectral models for a turbulent piloted methane/air jet flame are studied. The flame is scaled from the Sandia Flame D with a Reynolds number of 22,400. Three classes of RTE solvers, namely the discrete ordinates method, spherical harmonics method, and Monte Carlo method, are examined. The spectral models include the Planck-mean model, the full-spectrum k-distribution (FSK) method, and the line-by-line (LBL) calculation. The performances of different radiation models in terms of accuracy and computational cost are benchmarked. The results have shown that both RTE solvers and spectral models are critical in the prediction of radiative heat source terms for this jet flame. The trade-offs between the accuracy, the computational cost, and the implementation difficulty are discussed in detail. The results can be used as a reference for radiation model selection in combustor simulations.

David, Chloe↗
DOE OSTI2021

Effect of nitric oxide and exhaust gases on gasoline surrogate autoignition: iso-octane experiments and modeling

Exhaust gas recirculation (EGR) is widely used in advanced internal combustion engines to reduce engine emissions as well as control combustion phasing. Among various species present in EGR gases, CO 2 and H 2 O are two major components that can thermally and chemically affect fuel autoignition. It is of fundamental interest to isolate the thermal and chemical effects of CO 2 and H 2 O on fuel autoignition, especially as such an effort has not been reported in the literature. Moreover, nitric oxide (NO) is known to exhibit strong chemical effects on fuel autoignition, which in turn affects engine combustion phasing. The effects of ultra-low NO addition (< 100 ppm) on fuel autoignition at low temperatures are also not well understood. Recognizing these problems, autoignition experiments of iso-octane (a major gasoline surrogate component) in air are performed in this study using a rapid compression machine at varying compressed pressures, equivalence ratios, dilution levels with an EGR gas analogue (consisting of CO 2 , H 2 O, O 2 , and N 2 ) and N 2 only, and varying amounts of NO addition. Furthermore, the thermal and chemical effects of the EGR gas analogue are isolated and evaluated by comparing the ignition delay time datasets of EGR and N2-only diluted cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗