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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Group Projected subspace pursuit for IDENTification of variable coefficient differential equations (GP-IDENT)

We propose an effective and robust algorithm for identifying partial differential equations (PDEs) with space-time varying coefficients from the noisy observation of a single solution trajectory. Identifying unknown differential equations from noisy data is a difficult task, and it is even more challenging with space and time varying coefficients in the PDE. The proposed algorithm, GP-IDENT, has three ingredients: (i) we use B-spline bases to express the unknown space and time varying coefficients, (ii) we propose Group Projected Subspace Pursuit (GPSP) to find a sequence of candidate PDEs with various levels of complexity, and (iii) we propose a new criterion for model selection using the Reduction in Residual (RR) to choose an optimal one among a pool of candidates. The new GPSP considers group projected subspaces which is more robust than existing methods in distinguishing correlated group features. We test GP-IDENT on a variety of PDEs and PDE systems, and compare it with the state-of-the-art parametric PDE identification algorithms under different settings to illustrate its outstanding performance. Furthermore, our experiments show that GP-IDENT is effective in identifying the correct terms from a large dictionary, and our model selection scheme is robust to noise.

Data-driven method↗
DOE OSTI2025

Leveraging interpolation models and error bounds for verifiable scientific machine learning

Effective verification and validation techniques for modern scientific machine learning workflows are challenging to devise. Statistical methods are abundant and easily deployed, but often rely on speculative assumptions about the data and methods involved. Error bounds for classical interpolation techniques can provide mathematically rigorous estimates of accuracy, but often are difficult or impractical to determine computationally. Here, in this work, we present a best-of-both-worlds approach to verifiable scientific machine learning by demonstrating that (1) multiple standard interpolation techniques have informative error bounds that can be computed or estimated efficiently; (2) comparative performance among distinct interpolants can aid in validation goals; (3) deploying interpolation methods on latent spaces generated by deep learning techniques enables some interpretability for black-box models. We present a detailed case study of our approach for predicting lift-drag ratios from airfoil images. Code developed for this work is available in a public Github repository.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Multi-frequency progressive refinement for learned inverse scattering

Interpreting scattered acoustic and electromagnetic wave patterns is a computational task that enables remote imaging in a number of important applications, including medical imaging, geophysical exploration, sonar and radar detection, and nondestructive testing of materials. However, accurately and stably recovering an inhomogeneous medium from far-field scattered wave measurements is a computationally difficult problem, due to the nonlinear and non-local nature of the forward scattering process. We design a neural network, called Multi-Frequency Inverse Scattering Network (MFISNet), and a training method to approximate the inverse map from far-field scattered wave measurements at multiple frequencies. We consider three variants of MFISNet, with the strongest performing variant inspired by the recursive linearization method — a commonly used technique for stably inverting scattered wavefield data — that progressively refines the estimate with higher frequency content. MFISNet outperforms past methods in regimes with high-contrast, heterogeneous large objects, and inhomogeneous unknown backgrounds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

High-order limiting methods using maximum principle bounds derived from the Boltzmann equation I: Euler equations

The use of limiting methods for high-order numerical approximations of hyperbolic conservation laws generally requires defining an admissible region/bounds for the solution. In this work, we present a novel approach for computing solution bounds and limiting for the Euler equations through the kinetic representation provided by the Boltzmann equation, which allows for extending limiters designed for linear advection directly to the Euler equations. Given an arbitrary set of solution values to compute bounds over (e.g., numerical stencil) and a desired linear advection limiter, the proposed approach yields an analytic expression for the admissible region of particle distribution function values, which may be numerically integrated to yield a set of bounds for the density, momentum, and total energy. Further, these solution bounds are shown to preserve positivity of density/pressure/internal energy and, when paired with a limiting technique, can robustly resolve strong discontinuities while recovering high-order accuracy in smooth regions without any ad hoc corrections (e.g., relaxing the bounds). This approach is demonstrated in the context of an explicit unstructured high-order discontinuous Galerkin/flux reconstruction scheme for a variety of difficult problems in gas dynamics, including cases with extreme shocks and shock-vortex interactions. Furthermore, this work presents a foundation for limiting techniques for more complex macroscopic governing equations that can be derived from an underlying kinetic representation for which admissible solution bounds are not well-understood.

42 ENGINEERING↗
DOE OSTI2022

Effect of melt shearing on D -mannitol crystal twisting in the presence of small molecule and macromolecular additives

Here, many molecular crystals grow as twisted lamellae from the melt when the driving force is high, but the mechanisms governing the spontaneous formation of helicoidal crystallites are varied and those operative in particular cases are difficult to identify. Polyvinylpyrrolidone (PVP) induces the crystallization of D-mannitol as banded spherulites comprised of twisted fibrils emanating radially from spherulite nucleation centers. The molecular weight of the PVP phase affects the twisting pitch, P, (rotation of the crystallite by 180°), in D-mannitol thin films crystallized from the melt. At a relatively high crystallization temperature (T c =130°C), P was sensitive to the PVP molecular weight, ranging from 390±20 μm for D-mannitol films incorporating 15 wt% 10 kDa PVP to 20±3 μm for the same weight of 1300 kDa PVP. Magnitudes of complex viscosities, |η*|, of D-mannitol/PVP melts measured via small-amplitude oscillatory shearing were strongly dependent on the PVP molecular weight, but were not correlated to P(T). Instead, P was sensitive to the dynamic PVP chain conformation during D-mannitol crystallization. Under steady torsional shear, P decreased from~30 μm to~8μm with increasing shear rates from 0.01 to 100 s -1 for D-mannitol films crystallized at 130°C in the presence of 15 wt% 10 or 1300 kDa PVP. Shear forces decrease the entanglement density of polymer chains while orienting the chains along the stream lines of the viscometric flow, indicating that the conformations of macromolecular additives can affect the pitch of banded spherulites. By contrast, P in D-mannitol twisted by D-sorbitol was independent of shear rate.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Historic and modern approaches for discovery of abandoned wells for methane emissions mitigation in Oil Creek State Park, Pennsylvania

Hundreds of oil wells were drilled along Oil Creek in Pennsylvania in the mid-16 1800s, birthing the modern oil industry. No longer in operation, many wells are now classified as abandoned, and, due to their age, their locations are either unknown or inaccurately recorded. These historic well sites present environmental, safety, and economic concerns in the form of possible methane leaks and physical hazards. Airborne magnetic and LiDAR surveys were conducted in the Pioneer Run watershed in Oil Creek State Park to find abandoned wells in a historically significant but physically challenging location. Wells were drilled in this area prior to modern geolocation and legal documentation. Although a large number of old wells were abandoned summarily without remediation of the site, much of the land area within Oil Creek State Park is now covered in trees and dense underbrush, which can obscure wellheads. The thick vegetation and steep terrain limited the possibility of ground-based surveys to easily find well sites for methane emissions studies. The data from remote sensing surveys were used to corroborate potential well locations from historic maps and photographs. Potential well sites were verified in a ground-based field survey and monitored for methane emissions. Two historic photographs documenting oil activity in the late 1800s were georeferenced using a combination of magnetic and LiDAR data. LiDAR data, which were more useful in georeferencing and in field verification, identified 290 field locations in the Pioneer Run watershed, 86% of which were possible well sites. Sixty-two percent of the ground-verified wells remained unplugged and comprised the majority of leaking wells. The mean methane emissions factor for unplugged wells was 0.027 ± 0.099 kg/day, lower than other Appalachian Basin methane emissions estimates. LiDAR was used for the first time, in combination with an airborne magnetic survey, to reveal underground oil industry features and inform well identification and remediation efforts in difficult-to-navigate regions. In the oldest oil fields, where well casing has been removed or wood conductor casing was installed, historic photographs provide additional lines of evidence for oil wells where ground disturbances have concealed surface features. Identification of well sites is necessary for mitigation efforts, as unplugged wells emit methane, a potent greenhouse gas.

02 PETROLEUM↗
DOE OSTI2024

Using stable isotopes to inform water resource management in forested and agricultural ecosystems

Present and future climatic trends are expected to markedly alter water fluxes and stores in the hydrologic cycle. In addition, water demand continues to grow due to increased human use and a growing population. Sustainably managing water resources requires a thorough understanding of water storage and flow in natural, agricultural, and urban ecosystems. Measurements of stable isotopes of water (hydrogen and oxygen) in the water cycle (atmosphere, soils, plants, surface water, and groundwater) can provide information on the transport pathways, sourcing, dynamics, ages, and storage pools of water that is difficult to obtain with other techniques. However, the potential of these techniques for practical questions has not been fully exploited yet. Here, we outline the benefits and limitations of potential applications of stable isotope methods useful to water managers, farmers, and other stakeholders. We also describe several case studies demonstrating how stable isotopes of water can support water management decision-making. Finally, we propose a workflow that guides users through a sequence of decisions required to apply stable isotope methods to examples of water management issues. We call for ongoing dialogue and a stronger connection between water management stakeholders and water stable isotope practitioners to identify the most pressing issues and develop best-practice guidelines to apply these techniques.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Effects of natural zeolites on field-scale geologic noble gas transport

Improving predictive models for noble gas transport through natural materials at the field-scale is an essential component of improving US nuclear monitoring capabilities. Several field-scale experiments with a gas transport component have been conducted at the Nevada National Security Site (Non-Proliferation Experiment, Underground Nuclear Explosion Signatures Experiment). However, the models associated with these experiments have not treated zeolite minerals as gas adsorbing phases. This is significant as zeolites are a common alteration mineral with a high abundance at these field sites and are shown here to significantly fractionate noble gases during field-scale transport. This fractionation and associated retardation can complicate gas transport predictions by reducing the signal-to-noise ratio to the detector (e.g. mass spectrometers or radiation detectors) enough to mask the signal or make the data difficult to interpret. Omitting adsorption-related retardation data of noble gases in predictive gas transport models therefore results in systematic errors in model predictions where zeolites are present.Herein is presented noble gas adsorption data collected on zeolitized and non-zeolitized tuff. Experimental results were obtained using a unique piezometric adsorption system designed and built for this study. Data collected were then related to pure-phase mineral analyses conducted on clinoptilolite, mordenite, and quartz. These results quantify the adsorption capacity of materials present in field-scale systems, enabling the modeling of low-permeability rocks as significant sorption reservoirs vital to bulk transport predictions.

58 GEOSCIENCES↗
DOE OSTI2021

Background Concentrations of Argon-39 in Shallow Soil Gas

While radioisotopes of noble gases are known to be indicators of underground nuclear explosions (UNE), McIntyre et al. (2017) was the first to report the presence of 39Ar in shallow soil gas in association with a decades old UNE. While this finding hinted at the potential application of 39Ar to be used as an indicator of an UNE, doing so would also require an understanding of the natural concentrations of 39Ar present in soil gas. Without knowing the expected range and variability of naturally occurring concentrations of 39Ar, it is difficult to determine what measured concentrations would be indicative of an elevated concentration. This paper presents results from 16 soil gas samples and three atmospheric air samples collected from various locations across the western United States. Shallow soil gas samples were collected into self-contained underwater breathing apparatus (SCUBA) tanks using a custom-built soil gas sampling system and then processed and analyzed for 39Ar. The measured concentrations of 39Ar varied from atmospheric air concentrations to about 3.5 times atmospheric air concentrations. The variation in concentration was primarily attributed to the latitude the sample was collected at, which was consistent with previous work (Johnson et al. 2015). The results presented here represent the first measurements of natural background 39Ar concentrations in shallow soil gas. This data will be necessary if 39Ar is to be used as an indicator of UNE.

Fritz, Brad G.↗
DOE OSTI2021

Comparison of near-background concentrations of Argon-37 and Xenon-133 in the Atmosphere

Radioisotopes of noble gases xenon and argon can be important indicators of underground nuclear explosions. The Comprehensive Nuclear-Test-Ban Treaty (CTBT) includes monitoring capabilities to identify potential nuclear explosions conducted in violation of the CTBT. This monitoring currently focuses on measurement of the xenon isotopes 133Xe, 135Xe, 131mXe and 133mXe. However, it is predicted that within 100 days of an underground nuclear explosion (UNE) 37Ar would be released to the atmosphere at higher concentrations than xenon isotopes (Haas et al. 2010) and with a higher signal to background ratio, depending on the radioxenon background levels. Therefore, inclusion of 37Ar measurement capabilities at atmospheric International Monitoring System (IMS) stations may represent an improvement in the capability to detect a nuclear explosion. At an IMS station, it could be difficult to determine what constitutes an elevated concentration as a result of an UNE without first understanding the expected range of background concentrations. This work describes our analysis of atmospheric samples for 37Ar to evaluate the range of background concentrations. Samples were collected at multiple locations, with approximately half coming from a sampler co-located with an IMS xenon monitoring station (RN75). The range of 37Ar concentrations measured in atmospheric air samples was relatively narrow; for samples considered detectable, the minimum and maximum measured concentrations were 0.56 and 2.3 mBq/m3, respectively. Comparison of 37Ar and 133Xe concentrations measured at the IMS station indicated some correlation between the measured concentrations. The results presented here demonstrate the capability to detect background concentrations of 37Ar in atmospheric air and provide a basis for potential implementation of 37Ar monitoring at IMS stations.

Fritz, Brad G.↗
DOE OSTI2023

Nuclear explosion monitoring network design considerations

Design of an efficient monitoring network requires information on the type and size of releases to be detected, the accuracy and reliability of the measuring equipment, and the desired network performance. This work provides a scientific basis for optimizing or minimizing networks of 133 Xe samplers to achieve a desired performance level for different levels of release. The approach of this work varies the density of sampling locations to find optimal location subsets, and to explore the properties of variations of those subsets – how crucial is a specific subset; are substitutions problematic? The choice of possible station locations is arbitrary but constrained to some extent by the location of islands, land masses, difficult topography (mountains, etc.) and the places where infrastructure exists to run and support a sampler. Performance is evaluated using hypothetical releases and atmospheric transport models that cover an entire year.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2020

Electric current–assisted direct joining of silicon carbide

Conventional direct joining technologies are difficult to use with silicon carbide (SiC) materials, especially for fiber composite forms of SiC, because of the harsh conditions required. Therefore, to reduce the temperature and/or process time required for the direct joining process, an electric current–assisted joining (ECAJ) method was studied. Joining of low–resistivity grade, nitrogen doped β-SiC was demonstrated at a relatively low nominal temperature of 1750 °C with a 10 min hold by enhancing the passage of current through the material. The joining mechanism is discussed in terms of localized overheating and accelerated self-diffusion at the interface. In the case of joining at 2160 °C for 1 min, rapid crystal growth of textured SiC was found at the interface. This study indicates that rapid ECAJ-based direct joining is a practical and appropriate method for joining SiC-based materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electron diffraction radial distribution function analysis of amorphous boron carbide synthesized by ion beam irradiation and chemical vapor deposition

Amorphous boron carbide (a-BxC) networks consist of light elements, and their low atomic scattering factors makes structural analysis by x-ray diffraction difficult. Electron diffraction has an advantage of detecting the light elements, because of the strong interaction between the matter and electrons. In this work, we prepared a-BxC by ion beam technologies and plasma-enhanced chemical vapor deposition, and characterized their structures via atomic pair-distribution functions derived from electron diffraction intensity profiles. It was found that a pentagonal pyramid is the most favorable cluster in a-B4C generated by ion irradiation, while C—C homonuclear bonds were formed in the deposited a-B x C thin film. X-ray photoemission spectroscopy revealed that the a-BxC thin film possesses more carbon than B 4 C, which is responsible for the formation of the homonuclear bonds.

36 MATERIALS SCIENCE↗
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

Large Cemented Gibbsite Agglomerates in Alkaline Nuclear Waste at the Hanford Site and the Impacts to Remediation

Recent work with the remediation of legacy alkaline nuclear waste has focused on nanometer and micrometer particle sizes, emphasizing how these small particles can impact efforts to treat the waste. Building upon this work, we present here findings that show very large particles (several centimeters in size) also exist in these waste which likewise play an important role in the remediation process. While large cemented gibbsite nodules have been periodically reported in acid soils in the literature, this study found similar large gibbsite agglomerates (7 cm in diameter) in alkaline nuclear waste, the first time that such large agglomerates have been identified in an alkaline environment. The morphology of the gibbsite in the agglomerates that were grown over more than 40 years of storage in the waste tank were similar to the much smaller agglomerates that have been reported in previous shorter term studies. Fluid dynamics calculations indicate that these cemented particles would be difficult to mobilize with standard jet slurry technologies, which is consistent with their residence in the waste heel after jet sluicing of the tank.

agglomerates, alkaline nuclear waste↗
DOE OSTI2026

Coupling geophysical, geological, geochemical and mineralogical assessments to examine preferential contaminant transport pathways in interbedded fractured bedrock

This study shows that a multi-faceted approach, combining borehole geophysical logging and surface seismic P-wave first-arrival tomography with confirmatory coring, well installation, and chemical and mineralogical analysis, is effective for identifying difficult-to-locate preferential contaminant transport pathways in deeper fractured bedrock. Seismic tomography detected porous 10–20 m wide elongated fractured conduits that allow acidic groundwater contaminated with uranium (U) and nitrate (NO 3 - ) to migrate within interbedded shale-limestone bedrock over 1000 m from a former disposal facility (S-3 Ponds site) located at the DOE Y-12 National Security Complex in Tennessee (USA). Conventional drilling techniques would easily miss these conduits because they are oriented parallel with fractured bedding planes. Synchrotron analysis of aquifer solids revealed that > 95 % of the U is hexavalent (U VI ). This uranyl (UO 2 2+ ) species is coordinated with carbonate, iron oxide, silicate and phosphate minerals within cemented white to yellow precipitates, which contain U concentrations as high as ∼21.6 % by weight fraction. Identifying the presence of these mineral phases, enables a further understanding of the potential effectiveness of remediation actions. The combination of methodologies presented here can also be applied to other explorations, such as the detection of water supply.

Fate and transport↗
DOE OSTI2020

Dynamics of virtual water networks: Role of national socio-economic indicators across the world

Intensified water usage due to rapid industrialization is often dictated by economic policies based on monetary growth rather than sustainable use of environmental resources. In addition, interdependence within economic sectors further interweaves water usage through product transactions, which further makes it difficult to quantify the dynamics of hydro-economic systems at regional, national and global scale. In this study, we investigated the dynamics of domestic virtual water networks (VWN) of 189 countries based on concept of information theory by quantifying network metrics that describes VWN flow capacity, robustness, efficiency and flexibility. These networks represent virtual water interconnected through economic sectors within a specified country built based on environmentally extended multi region input output (EE-MRIO) approach. We further estimated trends associated with network metrics, as well as coupling intensity between metrics with respect to socio-economic indicators, such as, population, Gross Domestic Product (GDP) and Gross National Income (GNI). It was observed that capacity and flexibility of VWNs are strongly and positively correlated indicating that a high capacity VWN can be more flexible. Our results also indicate that, in general a higher percentage of developing countries (i.e. both least developing and developing nations) have exhibited increasing trends in capacity, robustness, efficiency and flexibility of VWN compared to developed nations. It was revealed that the dynamics of VWNs are positively coupled with socio-economic growth for few countries, which indicates the sustainable behavior of VWN with socio-economic growth. Our results argue that the information theory-based metrics by embedding water footprints can holistically capture sustainability aspect of the VWN dynamics.

54 ENVIRONMENTAL SCIENCES↗