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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

An experimental investigation of agglutinate melting mechanisms - Shocked mixtures of sodium and potassium feldspars

The results of an experiment designed to test the validity of the model for agglutinate formation involving fusion of the finest fraction or F3 are reported. Impact glasses were formed from various mixes of orthoclase and albite powders, which were used as analogs for soils with chemically constrasting coarse and fine fractions. The results showed that the single most important factor displacing the composition of a small-scale impact melt from the bulk composition of the source regolith is the fractionated composition of the finest soil fraction. Volatile loss and the amount of melting, which in turn are determined by the degree of shock, are also important. As predicted by the model, the lower pressure melts are the most fractionated, and higher pressure is accompanied by increased melting causing glass compositions to approach the bulk. In general, the systematics predicted by the model are observed; the model appears to be valid.

Simon, S. B.↗
DOE OSTI2022

Particle transport in Markov stochastic mixtures with spatial gradients

Markov geometries are a prototype class of stochastic media that are widely used to model complex disordered systems. In a series of recent works, we have shown that spatially homogeneous (but possibly non-isotropic) Poisson tessellations can be conveniently used in order to generate three-dimensional realizations of Markov media and thus characterize the features of particle transport e.g. in fragmented fuel elements following severe nuclear accidents or Rayleigh-Taylor turbulent mixing for inertial confinement fusion. In this paper we show that Poisson tessellations can be extended to take into account the presence of spatial gradients, which commonly occur in real-world applications due to material stratification. For this purpose, we will provide an explicit construction of spatially-non-homogeneous Poisson tessellations, fully characterize their statistical properties, and finally illustrate the behaviour of particle transport in such random media. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Probing the Effects of NO x and SO x Impurities on Oxy-Fuel Combustion in Supercritical CO 2 : Shock Tube Experiments and Chemical Kinetic Modeling

The direct-fired supercritical carbon dioxide cycles are one of the most promising power generation methods in terms of their efficiency and environmental friendliness. Two important challenges in implementing these cycles are the high pressure (300 bar) and high CO 2 dilution (>80%) in the combustor. The design and development of supercritical oxy-combustors for natural gas require accurate reaction kinetic models to predict the combustion outcomes. The presence of a small amount of impurities in natural gas and other feed streams to oxy-combustors makes these predictions even more complex. During oxy-combustion, trace amounts of nitrogen present in the oxidizer is converted to NO x and gets into the combustion chamber along with the recirculated CO 2 . Similarly, natural gas can contain a trace amount of ammonia and sulfurous impurities that get converted to NO x and SO x and get back into the combustion chamber with recirculated CO 2 . In this work, a reaction model is developed for predicting the effect of impurities such as NO x and SO x on supercritical methane combustion. The base mechanism used in this work is GRI Mech 3.0. H 2 S combustion chemistry is obtained from Bongartz et al. while NOx chemistry is from Konnov. The reaction model is then optimized for a pressure range of 30–300 bar using high-pressure shock tube data from the literature. It is then validated with data obtained from the literature for methane combustion, H 2 S oxidation, and NO x effects on ignition delay. The effect of impurities on CH 4 combustion up to 16 atm is validated using NO x -doped methane studies obtained from the literature. In order to validate the model for high-pressure conditions, experiments are conducted at the UCF shock tube facility using natural gas identical mixtures with N 2 O as an impurity at ~100 bar. Current results show that there is a significant change in ignition delay with the presence of impurities. A comparison is made with experimental data using the developed model and predictions are found to be in good agreement. The model developed was used to study the effect of impurities on CO formation from sCO 2 combustors. It was found that NO x helps in reducing CO formation while the presence of H 2 S results in the formation of more CO. The reaction mechanism developed herein can also be used as a base mechanism to develop reduced mechanisms for use in CFD simulations.

Energy & Fuels↗
NASA NTRS1995

Measurements of scramjet thrust in shock tunnels

By using results obtained in tests on supersonic combustion of hydrogen in air, the conditions governing model size and operating pressure levels for shock tunnel experiments on models of flight vehicles with scramjet propulsion are established. It is seen that large models are required. The development of the stress wave force balance is then described, and its use as a method of measuring thrust/drag on such models is discussed. Test results on a simple, fully integrated scramjet model, with intakes, combustion chambers, thrust surfaces and exterior surfaces, using a 13 percent silane 87 percent hydrogen fuel mixture, showed that a steady state with thrust generation could be achieved within the shock tunnel test time, and the thrust could be measured. Results are presented for a range of stagnation enthalpies, and show that the scramjet model produces net positive thrust at velocities up to 2.4 km/sec.

Stalker, R. J.↗
DOE OSTI2022

Numerical Study of PAHs and Soot Emissions from Gasoline–Methanol, Gasoline–Ethanol, and Gasoline– n -Butanol Blend Surrogates

Soot formation is an intricate phenomenon, and soot propensity of a fuel is interwoven with the fuel composition, physical and chemical properties, and combustion environment. Here, the present study examines the hypothesis that in addition to the chemical composition of the fuel, the sooting nature of the fuel is closely coupled with its chemical property known as octane sensitivity (S). With this motivation, the present study numerically investigates the effects of gasoline surrogate composition and its property, octane sensitivity (S), on polycyclic aromatic hydrocarbons (PAHs) and soot emissions. Four-component toluene primary reference fuel (TPRF)–alcohol blends, comprising iso-octane, n-heptane, toluene, and one of the three different alcohols- methanol, ethanol, and n-butanol, are used as gasoline surrogates. A total of 320 TPRF–alcohol mixtures, with S in the range of 1–10, are examined under laminar counterflow diffusion flame conditions. A detailed chemical mechanism coupled with a comprehensive soot model, which includes reactions for soot inception, surface growth, PAH condensation, and oxidation, is adopted. The analysis indicates that the toluene content in the fuel mixture has a prominent effect, while the alcohol content and octane sensitivity of the fuel have a weak correlation with the PAHs and soot. Thus, it is not clear if any of these three variables, namely, toluene content in the fuel, alcohol content in the fuel, and S, are individually sufficient to characterize the PAHs and soot across various blends. For this reason, a new variable (X CHO ) based on the elemental composition of the fuel mixture is identified and it is shown that X CHO along with S of the fuel characterize soot emissions satisfactorily. Further, a reaction path analysis indicates that the efficacy of alcohols in reducing soot emissions follows the order: methanol > ethanol > n-butanol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

The Interstellar Polarization Feature Associated with the 2175 Angstrom Extinction Bump

The most successful model at fitting the wavelength dependence of interstellar extinction consists of two populations of bare silicate and graphite grains (Mathis, Rumpl & Nordsieck, (MRN)). The graphite grains are needed to fit the strong 2175 A extinction bump, with the silicates providing most of the smooth extinction seen at other wavelengths. From observations of the IR silicate absorption features, it was inferred that the silicate grains, non-spherical and aligned to the Galactic magnetic field, were responsible for the interstellar polarization. Aligned silicate grains make a very good fit to the smooth featureless UV polarization curves that comprise most of the observed sample. The lines of sight showing a UV polarization feature require something different, perhaps a second population of grains as do the fits to the extinction curve. The polarization wavelength dependence of HD 197770 can be fit by a MRN-like mixture of aligned bare silicate and graphite grains. However, none of the popular grain models including MRN envisaged an aligned bump grain population. It has been suggested that the extinction bump is not due to graphite but rather to a population of polycyclic aromatic hydrocarbons (PAHs). If the observed UV polarization features could be associated with the 2175 A bump then it would strengthen the argument that the bump must be due to grains rather than PAHs which are not likely to be aligned to the Galactic Magnetic field. The reality of ultraviolet polarization features has been confirmed by observations with ASTRO-2. The original detection toward HD 197770 has been confirmed and a new feature has been detected toward HD 147933-4. Both features have centroids lying close to 2175 A the location of the UV extinction bump. Two possibilities are considered for the source of the polarization bump, alignment of graphite grains responsible for the extinction bump or changes in the size distribution of the aligned silicate grains responsible for the continuum polarization. It seems the graphite grains are a more likely source of the polarization.

Clayton, Geoffrey C.↗
DOE OSTI2022

Challenges in Kinetic modeling of ammonia pyrolysis

Ammonia pyrolysis reactions have implications for its ignition and oxidation in engines and gas turbines. In the present work, the chemistry of ammonia pyrolysis is investigated by kinetic modeling and theory. Rate constants for key reactions are carefully evaluated based on available experimental and theoretical results. The high pressure limit k1,∞ for NH 2 + H (+M) ⇄ NH 3 (+M) (R1) is calculated to be essentially the collision frequency, indicating that dissociation of ammonia in combustion processes will be at or close to the low pressure limit even at engine and gas turbine conditions. The chemical kinetic model is validated against reported shock tube measurements of NH 3 , NH 2 , and NH in ammonia pyrolysis. Predictions are in good agreement with observations for dilute conditions (≤ 0.5% NH 3 ), but the model appears to underpredict the NH 3 consumption rate at longer times in less dilute mixtures. At short reaction times, thermal dissociation of NH3, together with the NH 3 + H reaction, controls conversion. At longer times, secondary reactions involving NH 2 and NH become important due to their impact on the radical pool. Predictions become sensitive to formation and consumption of diazene (tHNNH and cHNNH). Several of the key steps in the ammonia pyrolysis mechanism are radical-radical reactions that are difficult to measure accurately and challenging to calculate theoretically, and a more comprehensive experimental characterization is desirable to support further model development.

10 SYNTHETIC FUELS↗
DOE OSTI2020

Nuclear Criticality Safety Assessment of Criticality Control Containers without Moderation Control at the Waste Isolation Pilot Plant

The Waste Isolation Pilot Plant (WIPP) provides for safe, permanent disposal of government-owned transuranic (TRU) and TRU mixed wastes. Receipt and disposal of waste at the WIPP site began in March 1999. The Sandia report, Consideration of Nuclear Criticality When Disposing of Transuranic Waste at the Waste Isolation Pilot Plant, addressed potential nuclear criticality safety issues based on the projected inventory characteristics known at the time [1]. As designs for inventory, waste forms, and disposal packages have changed, new analyses have been performed, and updates have been made to address any potential effects to the WIPP safety basis. New analyses performed include Saylor 2017 [2] and Brickner 2019 [3], which address certain waste containers with specified loadings under post-closure conditions. Both examined several hypothetical scenarios and included analyses to bound (from a criticality potential standpoint) credible configurations that could occur at WIPP during the repository regulatory post-closure disposal time period for feature, event, and process (FEP) considerations—10,000 years. During this post-closure period at WIPP, the screening of FEPs is governed by the risk-based standards and implementing regulations of the US Environmental Protection Agency (EPA) (i.e., 40 CFR 191 and 40 CFR 194, respectively) [4,5]. An FEP screening can be based on either a low-consequence or low-probability rationale. A low-probability rationale includes either (a) a qualitative rationale that the FEP is not credible or (b) a quantitative demonstration that the probability is less than 10-4 in 104 years. In this evaluation, a qualitative lowprobability rationale of not credible is used by demonstrating that bounding configurations of the waste are not critical. The demonstration of subcriticality is through quantitative calculations, but a probability of criticality is not evaluated. Rather, the rationale for this evaluation is that bounding configurations with an effective neutron multiplication factor (keff) well below the upper subcriticality limit (USL) make criticality incredible. Reference [2] documented a nuclear criticality assessment of the WIPP repository for disposal of dilute surplus plutonium materials using the Dilute and Dispose Approach and packaging in criticality control overpacks (CCOs). The CCO is the waste disposal container recently designed to allow for up to 380 fissile gram equivalent (FGE) 239 Pu per drum, which is a higher fissile loading than typical waste containers. The CCO consists of a criticality control container (CCC) positioned by upper and lower plywood spacers within a standard 55 gal drum. The CCC is used to establish a geometry control for fissile materials during transportation and WIPP emplacement operations. The current WIPP waste acceptance criteria for CCO payloads limit beryllium to less than or equal to 1% by weight of the waste contents and require the waste form to be non-machine compacted. Reference [2] considered two scenario progressions—room closure from salt creep, hereafter referred to as the reconfigured dry scenario, and flooding with brine, hereafter referred to as the reconfigured wet scenario. The subsequent drying out of the reconfigured wet scenarios was also considered. For all scenarios, subcriticality was maintained when 50 g of B 4 C (acting as a neutron absorber) per CCC was intermixed within the plutonium disposition waste form. The analysis used a waste form description that limits the amount of moderation that could be present within the waste form (i.e., it limits the amount of water and polyethylene that could be present based on planned processing conditions). This analysis to evaluate increased limits on the amount of moderation that could be present was performed as a companion to Reference [2] to address concerns associated with verifying moisture and/or plastic contents of waste materials following packaging of dilute surplus plutonium in the CCO. To that end, this analysis used the models and methods from Reference [2] to evaluate a more generic base waste form consisting of water and polyethylene that is more similar (and nearly identical) to the generic waste forms utilized in other models/analyses supporting the TRU Package Transporter Model II (TRUPACTII) safety analysis [6] (all are without moderation controls). The waste form in this analysis uses a base mixture of 75% water and 25% polyethylene, the total amount of which is varied to determine the optimum moderation to fissile material (H/Pu) ratio. The fissile loading is maintained at up to 380 FGE 239 Pu (modeled as PuO 2 ) per CCO with an additional 545 g of beryllium (to bound the 1% by weight contents restriction) and 50 g of B 4 C intermixed per CCO. The beryllium content (1% by weight) is based on the total allowed waste weight (this does not include packaging and container weights). Figures ES-1 and ES-2 display summary results, showing that with this model including 50 g of B 4 C per CCO, the system keff remains under 0.85 for all moderator amounts and provides a significant margin against post-closure criticality under postulated bounding conditions for compaction. Figure ES-1 compares an infinite model with a room model at the initial emplacement spacing and under full radial compaction. Full radial compaction places each CCC in direct contact and does not credit any anticipated spacing associated with current post-closure geomechanical modeling of the repository [7]. The effects of variations in the H/Pu ratio were evaluated by varying the amount of the water/polyethylene component of the waste model, with fissile loading maintained at 380 239 Pu FGE. Similarly, Figure ES-2 illustrates how various amounts of B 4 C per CCO influence k eff at different radial compactions, all at the H/Pu ratio of 200 (in the room array model). Therefore, while the results from Saylor 2017 [2] modeled more realistic process limits associated with packaging of dilute surplus plutonium, this analysis demonstrates that limits on moderation (plastic and water content) are not necessary to ensure subcriticality in the WIPP repository, provided the requisite B 4 C absorber is present.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1995

RTE: A computer code for Rocket Thermal Evaluation

The numerical model for a rocket thermal analysis code (RTE) is discussed. RTE is a comprehensive thermal analysis code for thermal analysis of regeneratively cooled rocket engines. The input to the code consists of the composition of fuel/oxidant mixture and flow rates, chamber pressure, coolant temperature and pressure. dimensions of the engine, materials and the number of nodes in different parts of the engine. The code allows for temperature variation in axial, radial and circumferential directions. By implementing an iterative scheme, it provides nodal temperature distribution, rates of heat transfer, hot gas and coolant thermal and transport properties. The fuel/oxidant mixture ratio can be varied along the thrust chamber. This feature allows the user to incorporate a non-equilibrium model or an energy release model for the hot-gas-side. The user has the option of bypassing the hot-gas-side calculations and directly inputting the gas-side fluxes. This feature is used to link RTE to a boundary layer module for the hot-gas-side heat flux calculations.

Naraghi, Mohammad H. N.↗
DOE OSTI2020

ATOMIC Simulations and Experimental Data for Sodium and Copper Mixtures

This data consists of simulations and experimental measurements of laser-induced breakdown spectroscopy (LIBS). The simulations are produced by ATOMIC, a general purpose plasma modeling and kinetics code that has been designed to compute emission (or absorption) spectra from plasmas [1]. Our overall suite of simulations contains 12 sets of simulations: training and validation sets of simulations for each of two resolutions of each of sodium, copper, and mixtures of the two. The training data were produced using a 500-run design that varies input parameters temperature (T), electron density (Ne), proportion of sodium (pNa), and proportion of copper (pCu). The latter two variables sum to one and are unused in the single-element simulations. The validation data was produced with a 25-run design. The coarse simulations produce spectra over a range of 240nm - 880nm that roughly mimics the range collected by the ChemCam instrument on the Mars rover Curiosity. The fine resolution simulations produce spectra over a range of 550nm to 600nm and were produced to mimic the included experimental results. The experimental results cover four mixtures of sodium and copper. All data sets are kept in zip files whose names indicate the elemental composition (NaCu, Na, or Cu), resolution (coarse or fine), and purpose (training or validation) with file names numbered to indicate the line in the design files used to produce the simulation. The designs are provided as text files with names indicating their purpose. The experimental data is provided as a CSV file. See attached abstract for figures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Analysis of heat transfer and AuNPs-mediated photo-thermal inactivation of E. coli at varying laser powers using single-phase CFD modeling

In the wake of the COVID-19 pandemics, the demand for innovative and effective methods of bacterial inactivation has become a critical area of research, providing the impetus for this study. The purpose of this research is to analyze the AuNPs-mediated photothermal inactivation of E. coli. Gold nanoparticles irradiated by laser represent a promising technique for combating bacterial infection that combines high-tech and scientific progress. The intermediate aim of the work was to present the calibration of the model with respect to the gold nanorods experiment. The purpose of this work is to study the effect of initial concentration of E. coli bacteria, the design of the chamber and the laser power on heat transfer and inactivation of E. coli bacteria. Using the CFD simulation, the work combines three main concepts. 1. The conversion of laser light to heat has been described by a combination of three distinctive approximations: a- Discrete particle integration to take into account every nanoparticle within the system, b- Rayleigh-Drude approximation to determine the scattering and extinction coefficients and c- Lambert–Beer–Bourger law to describe the decrease in laser intensity across the AuNPs. 2. The contribution of the presence of E. coli bacteria to the thermal and fluid-dynamic fields in the microdevice was modeled by single-phase approach by determining the effective thermophysical properties of the water-bacteria mixture. 3. An approach based on a temperature threshold attained at which bacteria will be inactivated, has been used to predict bacterial response to temperature increases. The comparison of the thermal fields and temporal temperature changes obtained by the CFD simulation with those obtained experimentally confirms the accuracy of the light-heat conversion model derived from the aforementioned approximations. The results show a linear relationship between maximum temperature and variation in laser power over the range studied, which is in line with previous experimental results. It was also found that the temperature inside the microchamber can exceed 55 °C only when a laser power higher than 0.8 W is used, so bacterial inactivation begins. The experimental data allows to determinate the concentration of nanoparticles. This parameter is introduced into the mathematical model obtaining the same number of AuNPs. However, this assumption introduces a certain simplification, as in the mathematical model the distribution of nanoparticles is uniform. This work is directly connected to the use of gold nanoparticles for energy conversion, as well as the field of bacterial inactivation in microfluidic systems such as lab-on-a-chip. Presented mathematical and numerical models can be extended to the entire spectrum of wavelengths with particular use of white light in the inactivation of bacteria. This work represents a significant advancement in the field, as to the best of the authors’ knowledge, it is the first to employ a single-phase computational fluid dynamics (CFD) approach specifically combined with the thermal inactivation of bacteria. Moreover, this research pioneers the use of a numerical simulation to analyze the temperature threshold of photothermal inactivation of E. coli mediated by gold nanorods (AuNRs). The integration of these methodologies offers a new perspective on optimizing bacterial inactivation techniques, making this study a valuable contribution to both computational modeling and biomedical applications.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Scaling studies of solar pumped lasers

A progress report of scaling studies of solar pumped lasers is presented. Conversion of blackbody radiation into laser light has been demonstrated in this study. Parametric studies of the variation of laser mixture composition and laser gas temperature were carried out for CO2 and N2O gases. Theoretical analysis and modeling of the system have been performed. Reasonable agreement between predictions in the parameter variation and the experimental results have been obtained. Almost 200 mW of laser output at 10.6 micron was achieved by placing a small sapphire laser tube inside an oven at 1500 K the tube was filled with CO2 laser gas mixture and cooled by longitudinal nitrogen gas flow.

Christiansen, W. H.↗
DOE OSTI2020

Cylindricity Sensitivity Thermal Model of the AGR-5/6/7 Experiment in the Advanced Test Reactor

The AGR-5/6/7 experiment is currently being irradiated in the Advanced Test Reactor (ATR) at the Idaho National Laboratory and is approximately 70% complete. Several fuel and material irradiation experiments have been planned for the U.S. Department of Energy Advanced Gas Reactor Fuel Development and Qualification Program, which supports the development and qualification of tristructural isotropic (TRISO) coated particle fuel for use in high-temperature gas-cooled reactors. The goals of these experiments are to provide irradiation performance data to support fuel process development, qualify fuel for normal operating conditions, support development of fuel performance models and codes, and provide irradiated fuel and materials for post-irradiation examination and safety testing. Originally planned and named as separate fuel experiments, but subsequently combined into a single test train, AGR-5/6/7 is testing low-enriched uranium oxycarbide TRISO fuel. The AGR-5/6/7 test train has 5 capsules with thermocouples and independent gas control mixtures. Unique to this paper is a sensitivity study concerning the cylindricity of the graphite holders containing the fuel compacts and their eccentricity in relation to the stainless-steel capsule walls. Each capsule has small nubs on the outside used for centering the graphite holder inside the stainless-steel capsule with a small gas gap used to control temperature. Due to machining tolerances of these nubs and vibration wearing the nubs down when the experiment is running in the reactor, the possibility exists that the holder may move around radially. Each capsule is equipped with several thermocouples placed at various radii and depths within each graphite holder. This paper will show the sensitivity of offsetting the graphite holder for various radii in 45-degree increments around the circle with the objective of minimizing the difference between the measured thermocouples and the modeled thermocouple temperatures. Separate gas mixtures of helium/neon are introduced into this gas gap between the holder and capsule wall and changed as necessary to maintain the desired thermocouple temperatures to keep the fuel compacts at constant temperature as the nuclear reactor conditions change. The goal of the sensitivity study is to find a radius and an angle to offset the holder from perfectly centered for each of the five capsules separately. The complex thermal model includes fission heating, gamma heating, radiation heat transfer, and heat transfer via conduction and radiation across the control gaps. Subroutines linked to the thermal model offer an easy method to offset the graphite holder from the capsule walls without remeshing the entire model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

GRUMDN: A Multi-Task Model for Predicting Human Patterns-of-Life from Stay Transition Data

Understanding human patterns-of-life (PoL) is essential towards ensuring safe and secure indoor facility environment as well as outdoor urban environment. Prediction of human movement in between places of interest is vital in understanding human PoL. Movement between spaces maybe represented and detected in one of the two forms: 1) trajectories: locations measured at regular time intervals by mobile sensors, bluetooth or GPS sensors; or 2) stay transitions: semantic PoI (points of interest) and stay duration data measurable by eventbased sensors that collect data when a check-in or check-out event is detected. Stay transition data provides a more compressed data format compared to trajectories data, especially in situations with longer stay durations, while preserving the information necessary for PoL analysis. Now as introduced briefly in the paper, our deployed end application (Digital Twin of a facility with non-player characters, besides the interactive user in virtual reality) needed a well-performing and validated AI/ML model for simulating high quality stay transitions behavior. In this study we thus primarily present our findings with developing and validating that model, which is a multi-task neural network for stay transition prediction. The neural network consists of two heads, for corresponding two tasks of stay category prediction and stay duration prediction. We evaluated gated recurrent units and multi-layer perceptrons of varying network sizes for stay category prediction; while mixture density networks, noisy generator-only networks, and generative adversarial networks of varying network sizes for stay duration prediction. We have then evaluated four multi-task models, constructed by combining these specialized models, on their ability to predict stay transition data. We tested our models on datasets from two different cases: 1) a simulation-generated dataset of indoor movement within the HFIR (high flux isotope reactor) nuclear reactor facility at Oak Ridge National Laboratory (ORNL); and 2) the GeoLife human mobility dataset of outdoor urban movement available in literature. Our results indicate that GRUMDN, which combines gated recurrent units (GRU) for stay category prediction task, and mixture density networks (MDN) for stay duration prediction task, did overall outperform other multitask models and the current state-of-the-art.

Gunaratne, Chathika [ORNL] (ORCID:0000000225088745↗
DOE OSTI2025

Enabling Low-Temperature (LTP) Ignition Technologies for Multi-Mode Engines through the Development of a Validated High-Fidelity LTP Model for Predicative Simulations Tools

The goal of multi-mode engine architectures is to extend current lean-burn dilution limits with renewable fuels, which requires spark plugs to deposit high energies (hundreds of mJ) in order to initiate ignition and complete combustion. At elevated energy deposition rates, spark plugs experience increased electrode erosion and thermal losses, which ultimately shortens the spark-plug lifetime and lowers ignition efficiency. As such, in order to safeguard the efficiency gains of multi-mode concepts, new and improved ignition technologies are required. Recently, non-equilibrium low-temperature plasmas (LTP) have been shown to promote energy-efficient ignition via quenching and transport of electronically excited atoms and molecules, selective radical production and fast heating of hydrocarbon/air mixtures [1-2]. Thus, LTP is seen as a technology that can potentially improve the energy extraction efficiency of fuels, while enabling kinetically controlled combustion modes towards fuel leaner conditions to realize current DOE VTO goals of improving the sustainability of future mobility [3]. Although many previous studies have demonstrated the efficacy of plasma-assisted ignition to enhance combustion, the detailed enhancement mechanisms remain largely unknown, especially for oxygenated fuels and at elevated pressures that are most relevant to practical engine conditions. These barriers hinder the development of accurate and comprehensive numerical models that seek to describe LTP-based ignition in existing engine design software tools and methods. Current state-of-the-art simulation capabilities for LTP ignition systems are in need of improvements since they deliver qualitative results only due to important limitations of existing approaches. Firstly, validated kinetic models with elementary steps for plasma discharges in oxygenated fuel/air mixtures of relevance to the transportation sector are required. Such kinetic models do not exist at present and will be developed and validated within this project. Secondly, plasma discharges and reactive mixture ignition are multi-scale, unsteady processes requiring high-performance numerical methods and software that execute efficiently on DOE supercomputers. Such software does not exist at present and will be developed and applied to practical LTP ignition scenarios as part of this project. Thirdly, experimental databases that are tailored to serve as benchmark in support of the development of predictive computational models of LTP ignition do not exist and will be part of this project.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1971

Vibrational population distributions in nonequilibrium nozzle expansion flows

Experimental measurements and theoretical calculations of the vibrational population distribution in nonequilibrium nozzle expansion flows of gas mixtures are reported. These studies were directed toward determining whether vibrational energy exchange pumping could lead to laser action on the vibrational bands of a diatomic molecule. Three different types of experiments were conducted. These showed (1) that vibrational energy was preferentially transferred from N2 to CO in supersonic nozzle flows containing these gases; (2) that under some conditions this vibrational energy exchange pumping mechanism created population inversions in the vibrational levels of CO; and (3) that at large expansion ratios the magnitude of these population inversions was sufficient to sustain lasing in the nozzle. A theoretical model was developed to calculate vibrational state population distributions in gas dynamic expansions of a mixture of diatomic gases. Although only isothermal calculations have been completed, these data indicate that population inversions are predicted for conditions similar to those obtained in the nozzle expansion flows.

Watt, W. S.↗
DOE OSTI2020

Direct numerical simulations of turbulent reacting flows with shock waves and stiff chemistry using many-core/GPU acceleration

Compressible reacting flows may display sharp spatial variation related to shocks, contact discontinuities or reactive zones embedded within relatively smooth regions. The presence of such phenomena emphasizes the relevance of shock-capturing schemes such as the weighted essentially non-oscillatory (WENO) scheme as an essential ingredient of the numerical solver. However, these schemes are complex and have more computational cost than the simple high-order compact or non-compact schemes. In this paper, we present the implementation of a seventh-order, minimally-dissipative mapped WENO (WENO7M) scheme in a newly developed direct numerical simulation (DNS) code called KAUST Adaptive Reactive Flows Solver (KARFS). In order to make efficient use of the computer resources and reduce the solution time, without compromising the resolution requirement, the WENO routines are accelerated via graphics processing unit (GPU) computation. The performance characteristics and scalability of the code are studied using different grid sizes and block decomposition. Furthermore, the performance portability of KARFS is demonstrated on a variety of architectures including NVIDIA Tesla P100 GPUs and NVIDIA Kepler K20X GPUs. In addition, the capability and potential of the newly implemented WENO7M scheme in KARFS to perform DNS of compressible flows is also demonstrated with model problems involving shocks, isotropic turbulence, detonations and flame propagation into a stratified mixture with complex chemical kinetics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Prediction of the Cu oxidation state from EELS and XAS spectra using supervised machine learning

Abstract Electron energy loss spectroscopy (EELS) and X-ray absorption spectroscopy (XAS) provide detailed information about bonding, distributions and locations of atoms, and their coordination numbers and oxidation states. However, analysis of XAS/EELS data often relies on matching an unknown experimental sample to a series of simulated or experimental standard samples. This limits analysis throughput and the ability to extract quantitative information from a sample. In this work, we have trained a random forest model capable of predicting the oxidation state of copper based on its L-edge spectrum. Our model attains an R 2 score of 0.85 and a root mean square error of 0.24 on simulated data. It has also successfully predicted experimental L-edge EELS spectra taken in this work and XAS spectra extracted from the literature. We further demonstrate the utility of this model by predicting simulated and experimental spectra of mixed valence samples generated by this work. This model can be integrated into a real-time EELS/XAS analysis pipeline on mixtures of copper-containing materials of unknown composition and oxidation state. By expanding the training data, this methodology can be extended to data-driven spectral analysis of a broad range of materials.

36 MATERIALS SCIENCE↗