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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Empirical prediction of saline water atomization pressure loss and spray phase change using local flow pressure analysis

A pressure analysis technique was developed to obtain spray spatial evaporation profile in a thermal desalination process. The technique can replace temperature-based evaporation measurement methods that are challenged by liquid-phase interference. It also provides an alternative to optical methods with high cost and complexity. Fundamental analysis was developed to determine local humidity ratios from changes in local static and dynamic pressures. The analysis was applied to data obtained from an external mixing air-assist atomizer. An empirical model was developed for the pressure loss in atomization process and was used in the analysis of humidity ratio. The results were used to develop empirical correlations for local humidity ratio in spray mediums using inlet conditions. Utilizing inlet conditions to predict evaporation profiles is an important contribution as it eliminates the need to take local spray measurements. Obtaining local data is often difficult and expensive; Our method and correlation circumvent the need for that. Finally, the correlations presented in this paper apply to saline water sprays with total dissolved salt of 0-10 wt%. The salinity-specific correlations are accurate to within ±10% of experimental data. The individual models were aggregated into a unified correlation for salinities within 0-10 wt%. The unified correlation is accurate to within ±18% of experimental data.

42 ENGINEERING↗
DOE OSTI2023

Empirical evidence that mean soil contaminant concentration is not a conservative indicator of external exposure to wildlife

Adequate information on external exposure is often a limiting factor in ecological risk assessments because of a lack of exposure data for free-ranging animals as they interact with a heterogeneous distribution of contaminants. Instead, most wildlife exposure data are estimated from model simulations. However, empirical exposure data are rarely available to verify model results, or to test fundamental assumptions inherent in exposure assessments. We used novel, GPS-coupled radiation dosimeters on reindeer (Rangifer tarandus) to quantify their external exposure for five months in a Chernobyl fallout affected mountainous area of Norway. The exposure data were then used to test a fundamental assumption in screening-level risk assessments: Mean soil contaminant concentrations can be used to conservatively estimate chronic external exposures to representative animals. External exposure and GPS coordinates were obtained hourly and compared to model simulations of exposure based on airborne surveys of 137 Cs soil contamination. Our objectives were to determine 1) if modelled dose estimates based on mean 137 Cs soil concentrations were conservative, and 2) if modelled dose estimates could be improved by adjusting for spatial–temporal heterogeneity of contaminants using 137 Cs concentrations within reindeers’ GPS-defined home ranges and core areas. We found that external exposure modelled from mean soil contaminant concentrations underestimated exposure by 70% compared to empirical measurements from GPS-dosimeter collars worn on individual animals. Using area-weighted mean contaminant levels within the animals’ home range improved the model estimates, but still underestimated the field dosimeter data by 53%. The best estimate of external exposure was obtained when high-use areas within their home range, along with spatial heterogeneity of the contaminant, was accounted for by using area-weighted mean soil contaminant levels within GPS-derived core areas. Accounting for temporal use of core areas within animals’ home range provided a 24% improvement. Here, a comparison of our analyses to similar work performed on Chernobyl wolves found the two studies concur that risk assessors should be cautious in relying on the paradigm of using averaged soil contaminant levels to provide conservative estimates of external exposure to representative individuals. Results of modelled external exposure based on mean soil contaminant concentrations could misguide assessors and cause inappropriate management decisions.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2020

Empirical correlations for prediction of minimum miscible pressure and near-miscible pressure interval for oil and CO 2 systems

Although near-miscible CO 2 flooding has recently received considerable attention, no criteria are available to predict its applicability to a specific reservoir. Evaluating the viability of near-miscible flooding requires experimental exploration of a specific region in pressure–temperature space. The near-miscible pressure field is bounded on one side in P, T space by the MMP (minimum miscible pressure). This paper provides robust empirical correlations to estimate the MMP for both pure and impure CO 2 and for prediction of the near-miscible pressure region for CO 2 -oil. Many slim tube analyses, lacking high density data points, systematically underestimate the MMP, when the near miscible region is not accounted for. They are based on 147 published data sets that include: slim tube experimental determination of MMP; interfacial tension (IFT) between oil and CO 2 ; concentration of solution gas; and purity of the CO 2 . This paper is the first to begin a systematic exploration of the pressure-temperature space within which near-miscible effects characterize CO 2 floods. Our new correlations provide a basis for identifying and investigating the nature of near miscible effects associated with existing CO 2 floods. For a case study of an offshore field we determined that lower and upper pressure boundaries for effective near-miscible flooding, are 0.87 MMP and 1.07 MMP at reservoir temperatures. The proposed model is the first empirical correlation for the prediction of near-miscible pressure region, it will provide the basis for both screening the relative potential of oil reservoirs for economically viable miscible or near-miscible CO 2 -flooding.

42 ENGINEERING↗
DOE OSTI2022

Non-destructive analysis of swelling in the EMPIrE fuel test

The European Mini-Plate Irradiation Experiment (EMPIrE) was designed to support the development and testing of a coated uranium-molybdenum (U-Mo) dispersion fuel for the conversion of select high-performance research reactors (HPRRs) to utilize low-enriched uranium (LEU). To aid in the development of the coated fuel form, the EMPIrE test included several plate designs and irradiated them in the Idaho National Laboratory (INL) Advanced Test Reactor (ATR) at a high meat power density (~21 kW/cm 3 ) and to high fuel particle fission densities (~6.4 × 10 21 fissions/cm 3 ). These conditions mimic the bounding conditions of the BR-2 reactor in Belgium, where a concurrent irradiation experiment was performed, and exceed those previously explored in dispersion U-Mo fuel plates. A local fuel swelling analysis, as determined through high-fidelity, post-irradiation mini-plate profilometry, was used along with statistical methods to non-destructively evaluate the overall performance and separate the effects of convoluted fabrication variables. While some effects observed with this non-destructive analysis were subtle, others had more significant, and possibly competing, effects on the fuel swelling behavior. In closing, these observations will be examined further with destructive examinations to more fully assess them as the fuel design is developed and qualified.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Empirical and mechanistic transient fission gas release model for high-burnup LOCA conditions

In response to the nuclear industry desire to extend burnup beyond current licensing practices, the US Nuclear Regulatory Commission (NRC) released a research information letter (RIL) that provides a basis for analyzing fuel fragmentation, relocation, and dispersal (FFRD) in light-water reactors. Of the five elements discussed, the most ambiguous is the significance of transient fission gas (FG) release (FGR) (tFGR) and its effects on fuel performance under loss-of-coolant accident conditions. In fresh fuel, FG migration and eventual release is primarily governed by diffusion-based mechanisms at higher temperatures (>1,000 °C). However, the mechanisms governing FGR changes as burnup increases. More recent research indicates that FGR increases as burnup increases, specifically under temperature transient conditions, and this release occurs at lower temperatures with a new release mechanism. This behavior has been attributed to microcracking in the fuel and is likely related to microstructure embrittlement with the presence of over pressurized FG bubbles. The NRC RIL outlines the complexity of the phenomenon and a need for a deeper understanding to adequately address FFRD for regulatory application. Here, therefore, this manuscript intends to summarize the publicly available tFGR data and discuss the observed dependencies (e.g., burnup, heating rate, sample geometry, terminal temperature). An empirical model has been developed and benchmarked against recently published experimental data. However, this empirical model is limited to conditions for which fitting data exist and, therefore, a high-level discussion is included to provide a roadmap for atomistically-informed multiscale modeling in conjunction with experimental data collection to develop a mechanistic tFGR model widely applicable to a broad range of nuclear fuel conditions at high burnup.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Methodology for the development of empirical models relating 13C NMR spectral features to fuel properties

Effective formulation of new gasoline or diesel fuels for internal combustion engines would benefit from the development of reliable models for predicting key fuel properties based on a set of molecular descriptors obtained from a single measurement. This is particularly relevant in the case of renewable fuels, where the available fuel sample quantity may be limited. In this work, we present a statistically-based methodology for building empirical models to predict multiple properties from one-dimensional 13C nuclear magnetic resonance (NMR) spectra measured on around 200 microliters of a liquid fuel. NMR spectra contain information about the molecular composition of a sample and the carbon types and molecular substructures therein. Our approach uses this information to build sparse, interpretable models, where the predicted properties are linked to specific molecular features. The approach takes into consideration the constrained nature of the features making up the one-dimensional NMR spectrum, which, after standardization, represent a relative fuel composition. We point to the limitations in interpretability that arise when building this type of empirical predictive model and suggest how these limitations may be diminished. Among the many properties important for maximizing engine performance and minimizing emissions, we build models that predict derived cetane number and distillation temperatures as these are of particular interest because of their links to fuel economy, drivability, and engine-out emissions. Results suggest that the properties of interest may be impacted by only a few of the 27 13C NMR regions represented in the data, pointing to new directions for further testing in the development of improved fuels.

predictive models, biofuels., NMR Analysis↗
DOE OSTI2022

Soil Carbonyl Sulfide (OCS) Fluxes in Terrestrial Ecosystems: An Empirical Model

Measurements of carbonyl sulfide (OCS) enable independent estimates of regional stomatal conductance provided that non-stomatal OCS fluxes are well constrained. OCS is taken up through plant leaves, following the same pathway as CO 2 ; in contrast to CO 2 , OCS is irreversibly destroyed in plant leaves and plants do not typically exhibit OCS emissions. Ecosystem uptake of OCS can indicate changes in stomatal opening. Here we present an empirical model to assess the potential impact of soil OCS exchange, the non-Stomatal OCS exchange Empirical Model (SOCSEM, version 0). We created biome-specific response curves characterizing soil OCS exchange and restricted the model design to require only knowledge of soil moisture and surface temperature because remote sensing observations are available for these two features. Comparing the model to field-based chamber observations reveal deviations that can be attributed to missing complexity of the ground surface (having excluded litter and plants without regulated stomata), shortwave radiation, or the soil environment. For agricultural regions with known net emissions, we use remotely-sensed surface temperature data and demonstrate that data resolution can affect anticipated fluxes. We further investigate the influence of regions with unknown soil OCS responses, for example, Arctic tundra. We compare our model to a process-based and respiration-based soil OCS exchange model that has been implemented in a land surface model. Further field study of tropical and arctic ecosystems in conjunction with studies of non-stomatal surfaces in addition to soil (e.g., bryophytes) will increase confidence in applying OCS as a regional tracer for stomatal conductance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Empirical correlations between the function of entropy ( Z S ) and net artificial viscous work in a shock physics hydrocode

Entropy is a state variable that may be obtained from any thermodynamically complete equation of state (EOS). However, hydrocode calculations that output the entropy often contain numerical errors; this is not because of the EOS, but rather the solution techniques that are used in hydrocodes (especially Eulerian) such as convection, remapping, and artificial viscosity. Here, in this work, empirical correlations are investigated to reduce the errors in entropy without altering the solution techniques for the conservation of mass, momentum, and energy. Specifically, these correlations are developed for the function of entropy Z S , and they depend upon the net artificial viscous work, as determined via Sandia National Laboratories’ shock physics hydrocode CTH. These results are a continuation of a prior effort to implement the entropy-based CREST reactive burn model in CTH, and they are presented here to stimulate further interest from the shock physics community. Future work is planned to study higher-dimensional shock waves, shock wave interactions, and possible ties between the empirical correlations and a physical law.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Semi-empirical quantum optics for mid-infrared molecular nanophotonics

Nanoscale infrared (IR) resonators with sub-diffraction limited mode volumes and open geometries have emerged as new platforms for implementing cavity quantum electrodynamics at room temperature. The use of IR nanoantennas and tip nanoprobes to study strong light–matter coupling of molecular vibrations with the vacuum field can be exploited for IR quantum control with nanometer spatial and femtosecond temporal resolution. In order to advance the development of molecule-based quantum nanophotonics in the mid-IR, we propose a generally applicable semi-empirical methodology based on quantum optics to describe light–matter interaction in systems driven by mid-IR femtosecond laser pulses. The theory is shown to reproduce recent experiments on the acceleration of the vibrational relaxation rate in infrared nanostructures. It also provides physical insights on the implementation of coherent phase rotations of the near-field using broadband nanotips. We then apply the quantum framework to develop general tip-design rules for the experimental manipulation of vibrational strong coupling and Fano interference effects in open infrared resonators. We finally propose the possibility of transferring the natural anharmonicity of molecular vibrational levels to the resonator near-field in the weak coupling regime to implement intensity-dependent phase shifts of the coupled system response with strong pulses and develop a vibrational chirping model to understand the effect. The semi-empirical quantum theory is equivalent to first-principles techniques based on Maxwell’s equations, but its lower computational cost suggests its use as a rapid design tool for the development of strongly coupled infrared nanophotonic hardware for applications ranging from quantum control of materials to quantum information processing.

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

Unraveling complex causal processes that affect sustainability requires more integration between empirical and modeling approaches

Scientists seek to understand the causal processes that generate sustainability problems and determine effective solutions. Yet, causal inquiry in nature–society systems is hampered by conceptual and methodological challenges that arise from nature–society interdependencies and the complex dynamics they create. Here, we demonstrate how sustainability scientists can address these challenges and make more robust causal claims through better integration between empirical analyses and process- or agent-based modeling. To illustrate how these different epistemological traditions can be integrated, we present four studies of air pollution regulation, natural resource management, and the spread of COVID-19. The studies show how integration can improve empirical estimates of causal effects, inform future research designs and data collection, enhance understanding of the complex dynamics that underlie observed temporal patterns, and elucidate causal mechanisms and the contexts in which they operate. These advances in causal understanding can help sustainability scientists develop better theories of phenomena where social and ecological processes are dynamically intertwined and prior causal knowledge and data are limited. The improved causal understanding also enhances governance by helping scientists and practitioners choose among potential interventions, decide when and how the timing of an intervention matters, and anticipate unexpected outcomes. Methodological integration, however, requires skills and efforts of all involved to learn how members of the respective other tradition think and analyze nature–society systems.

42 ENGINEERING↗
DOE OSTI2022

Estimating mass-absorption cross-section of ambient black carbon aerosols: theoretical, empirical, and machine learning models

The mass-absorption cross-section of black carbon (MAC BC ) is an essential parameter to link the atmospheric concentration of black carbon (BC) with its radiative forcing. When a direct calculation of MAC BC based on observations of aerosol light absorption and BC mass concentration is impossible, we rely on modeling and simulations to estimate MAC BC , but currently, there is no consensus model that can be relied on for accurate predictions across all atmospheric environments when BC particles have different coating thicknesses. Here, we applied five MAC BC prediction models (including three light scattering theories, an empirical model based on observations of particle mass concentrations, and a machine learning model developed in our previous work) to aerosols from three Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) field campaigns. While many studies have found that increasing the complexity of the models helps to constrain biases of the estimated MAC BC , our effort is to evaluate the models based on the criteria of simplicity and accuracy. We find that our machine learning model (support vector machine for regression, SVM) generally performs well across all DOE ARM field campaign data, while the accuracy of core-shell Mie theory depends on the bias correction algorithm applied to filter-based light absorption data. Generally, the empirical model for internally-mixed particles that we considered tends to over-predict MAC BC , while Mie theory for externally-mixed particles tends to under-predict MAC BC . An examination of the influence of coating material on BC cores suggests that the performance of our current SVM model is degraded when the BC is thickly-coated (e.g., it has undergone aging and mixing with other materials in the atmosphere).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Empirical estimation of weather-driven yield shocks using biophysical characteristics for U.S. rainfed and irrigated maize, soybeans, and winter wheat

Agricultural yields are highly susceptible to changes in weather system patterns, including both annual and sub-annual changes in temperature and precipitation. Understanding the impacts of future changes in meteorological variables on crop yields have been widely studied in both empirical and process-based models. This work presents a structural econometric approach that combines historical weather data with information about the biophysical growth cycles of maize, winter wheat, and soy to predict the year-to-year yield responses for rainfed crops. Modeled soil moisture and temperature are taken as key predictors, which allows testing the fitted rainfed model’s ability to predict irrigated yields by assuming irrigation produces the numerically optimal level of soil moisture. This approach is grounded in known biophysical processes, which improves confidence in the model predictions. It produces estimates of interannual variability in yields, which enable study of the effects of extreme events on agricultural productivity. Finally, it enables prediction of the potential impacts of changing weather patterns on irrigated crops in areas that are currently primarily rainfed. We present the results of the empirical model, fitted with rainfed data; out-of-sample validation on irrigated crops; and projections of yield shocks under multiple future climate scenarios. Under a bias-corrected GFDL RCP8.5 scenario, this approach predicts average yield change, relative to 2006-2020 average yields, across U.S. counties in the 2040-2060 period of -16.9% and -13.4% for rainfed and irrigated maize, of -19.1% and -18.4% for rainfed and irrigated soy, and of -4.0% and -2.0% for rainfed and irrigated winter wheat. And in the 2070-2090 period of -30.3% and -28.8 % for rainfed and irrigated maize, of -33.1% and -32.8% for rainfed and irrigated soy, and of -6.5% and -5.2%for rainfed and irrigated winter wheat.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Empirical investigation of nuclear correlation function distributions in lattice QCD

Two-point correlation functions of systems with baryon number 𝐵 ∈ {1,2,3,4} are investigated using lattice quantum chromodynamics (QCD). In particular, the empirical distributions of importance-sampling Monte-Carlo samples of these correlation functions are examined as a function of the spacetime separation between the two points and the baryon number. While the exact forms of these distributions are not known for QCD, recent work has determined asymptotic expressions for analogous correlation function distributions in simpler theories such as scalar field theory and the disordered phase of the 𝑂⁡(𝑁) model. The theoretical 𝑂⁡(𝑁) model distributions are found to provide an accurate description of the empirical QCD distributions at zero momentum over a wide range of temporal separations for each baryon number when assessed with a range of different statistical tests. In particular, the behavior of the baryon number 𝐵 QCD correlation function at large temporal separation is well reproduced by the 𝑂⁡(𝑁 ∼ 2/𝐵) model distribution.

Lattice field theory↗
DOE OSTI2022

Shifting Left for Machine Learning: An Empirical Study of Security Weaknesses in Supervised Learning-based Projects

Context: Supervised learning-based projects (SLPs), i.e., software projects that use supervised learning algorithms, such as decision trees are useful for performing classification-related tasks. Yet, security weaknesses, such as the use of hard-coded passwords in SLPs, can make SLPs susceptible to security attacks. A characterization of security weaknesses in SLPs can help practitioners understand the security weaknesses that are frequent in SLPs and adopt adequate mitigation strategies. Objective: The goal of this paper is to help practitioners se-curely develop supervised learning-based projects by conducting an empirical study of security weaknesses in supervised learning-based projects. Methodology: We conduct an empirical study by quantifying the frequency of security weaknesses in 278 open source SLPs. Results: We identify 22 types of security weaknesses that occur in SLPs. We observe ‘use of potentially dangerous function’ to be the most frequently occurring security weakness in SLPs. Of the identified 3,964 security weaknesses, 23.79 % and 40.49 % respectively, appear for source code files used to train and test models. We also observe evidence of co-location, e.g., instances of command injection co-locates with instances of potentially dangerous function. Conclusion: Based on our findings, we advocate for a shift left approach for SLP development with security-focused code reviews, and application of security static analysis.

Bhuiyan, Farzana Ahamed↗
DOE OSTI2025

Machine Learned Empirical Numerical Integrator from Simulated Data

Recently, a number of state-of-the-art surrogate machine learning (ML) models have been designed for global weather and climate prediction, which have been trained using reanalysis data products. Reanalysis data products are constructed using numerical model simulations that combine numerical integration of partial differential equations and parameterization schemes. These products are typically only archived and made available using coarsened spatial and temporal resolutions. This study explores the impact of the numerical generation methods used to produce the training datasets and the temporal resolution of those datasets on machine learning surrogate models. Using the nonlinear vector autoregression (NVAR) machine as an explainable ML technique, simple dynamical systems are emulated with ML models trained on data produced by three classical numerical integration schemes. NVAR is validated as a skillful ML method, capable of producing accurate predictions and, more importantly, reconstructing both the underlying dynamics and the numerical integration scheme used to generate the training data. However, the machine fails to generalize predictions on unseen test data generated by different numerical integration schemes, despite the underlying dynamical system being the same. This result provides a word of caution for the growing field of machine learning emulation of weather and climate dynamics. Furthermore, we illustrate using NVAR that training on temporally coarsened data may increase the required complexity of ML models and potentially introduce new numerical challenges. Finally, we discover that empirical integration schemes with arbitrary time-stepping sizes can be constructed directly from the data, which implies a potential for the development of empirical numerical integration schemes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Empirical Acoustic Source Model for Chemical Explosions in Air

Chemical explosions generate pressure disturbances in air that radiate as nonlinear shock waves near the source and transition into acoustic waves with distance. Because low-frequency acoustic waves generally travel large distances without significant loss of energy, they are often used for explosion monitoring and yield estimation. However, quantitative relationships between acoustic energy and explosion yields are required for accurate yield estimation. Here, we develop an empirical acoustic source model for chemical explosions from experimental data. The empirical model returns the acoustic pressure waveform for the detonation of 1 kg of trinitrotoluene, which is conventionally used to represent the explosive release of 4.184 MJ of explosion energy. The full-waveform model can be used to predict acoustic signals for an arbitrary yield of a high-explosive detonation based on the standard scaling law and to estimate acoustic energies in a specific frequency range. We evaluate the accuracy of the acoustic source model independently by estimating the yield of other explosive events that are not included in the model development. Finally, statistical characteristics of the model and their implications for the uncertainty quantification of estimated yields are discussed.

58 GEOSCIENCES↗
DOE OSTI2021

Empirical Model of Puncture Energy for Metals

The purpose of this work is to fit a previously developed empirical equation for puncture energy to simulation data. The conservative puncture energy equation could be used to expedite the process of performing calculations in the development of safety measures, avoiding the need to create complex finite element models for specific puncture scenarios. A total of 108 simulations are developed by varying coupon thickness, coupon material, probe shape, and probe diameter. The simulations are comprised of a low-velocity probe puncturing the coupons, from which the probe kinetic energy change is calculated. The empirical equation is fit to the dimensions, material properties, and energy results using a non-linear least-squares regression method within Python, which determines the two constant parameters for each fit. More statistically significant fit results are achieved by separating the data by probe shape and coupon material.

42 ENGINEERING↗