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DOE OSTI2023

Compaction of crushed salt for safe containment – a summary of the KOMPASS projects

Abstract. For the underground disposal of high-level nuclear waste in rock salt formations, the safety concept includes the backfilling of open cavities with crushed salt. For the prognosis of the sealing function of the backfill for the safe containment of the radioactive waste, it is crucial to have a comprehensive process understanding of the crushed-salt compaction behavior. The crushed-salt compaction process is influenced by internal properties (e.g., grain size, mineralogy, and moisture content) and boundary conditions (e.g., temperature, stress state, and compaction rate) and, therefore, involves several coupled thermal–hydro–mechanical (THM) processes (Hansen et al., 2014; Kröhn et al., 2017). With the paradigm shift from the limited release of radionuclides to safe containment due to the German Repository Site Selection Act passed in 2017, the importance of crushed salt as geotechnical barrier has increased, with a focus on the evolution of its hydraulic properties. Based on the knowledge gaps in the current process understanding, the “Compaction of crushed salt for safe containment” (KOMPASS) projects were initiated to improve the scientific basis behind using crushed salt for the long-term isolation of high-level nuclear waste within rock salt repositories. The efforts to improve the prediction of crushed-salt compaction begun during the first phase of the KOMPASS projects (Czaikowski et al., 2020) and were followed up in a second phase ending in June 2023. The primary achievements of the projects are as follows (Czaikowski et al., 2020; Friedenberg et al., 2022): specification of the KOMPASS reference material, an easily available and reproducible synthetic crushed-salt material, for generic investigations; development of pre-compaction methods and successful production of samples in the short term and under in situ loading conditions; formulation of an extended laboratory program addressing the isolated investigation of known relevant factors influencing the compaction behavior of crushed salt (Düsterloh et al., 2022); execution of long-term compaction tests addressing isotropic and deviatoric load changes, temperature, and compaction state; construction of a backfill body using the KOMPASS reference material in the Sondershausen mine through collaboration with the SAVER (Entwicklung eines salzgrusbasierten Versatzkonzepts unter der Option Rückholbarkeit) project (Schaarschmidt and Friedenberg, 2022); advancement of the tools for microstructure investigation methods (Svensson and Laurich, 2022); generation (first stages) of a microphysical process list combining literature research with our own findings; benchmarking of long-term compaction test for model development and optimization of various existing models as well as the development of new models; application of a virtual demonstrator (2D model representing a backfilled drift in rock salt) for the visualization of developments and the quantification of the models (Rabbel, 2022). In summary, the KOMPASS projects contributed to the reduction of uncertainties and the strengthening of the safety case for using crushed salt within rock salt repositories.

Friedenberg, Larissa↗

DOE OSTI2023

Python Urban Deployment Model (PyUDM) v1.0.0

The Python Urban Deployment Model (PyUDM) is a simulation tool used to investigate networks of static radiation detectors in urban environments. PyUDM simulates traffic, stationary NaI gamma-ray detectors, and moving radioactive sources on simulated vehicles. The analyzed output of the simulations contain valuable insights into the performance of different configurations of urban radiological detector configurations such as their ability to detect sources moving through the environment. To accurately simulate radioactive material moving through urban environments, PyUDM combines Monte Carlo simulation tools, publicly available map and traffic data, and measured gamma-ray spectra from urban environments.

Rofors, Emil↗

NASA NTRS1987

A preliminary investigation of large-scale organized motions in a supersonic turbulent boundary layer on a curved surface

An experimental investigation concentrating on the change in the large-scale organized motions of a supersonic turbulent boundary layer subjected to a short region of concave surface curvature is presented. Two flows were studied, a relatively weak and a relatively strong perturbation. In both flows the freestream Mach number was 2.89 and the Reynolds number based on momentum thickness was 81,900. Hot-wire anemometry and schlieren photography provided the principle tools for this investigation. Hot-wire data were analyzed using spectral and correlation methods and conditional sampling techniques. Changes in structure angle and results of conditionally sampled velocity signals are discussed. The strong perturbation is found to increase the structure angle, and in both flows the length scales of the organized motions are altered.

Donovan, J. F.↗

NASA NTRS1979

Fiber optic combiner and duplicator

The investigation of the possible development of two optical devices, one to take two images as inputs and to present their arithmetic sum as a single output, the other to take one image as input and present two identical images as outputs is described. Significant engineering time was invested in establishing precision fiber optics drawing capabilities, real time monitoring of the fiber size and exact measuring of fiber optics ribbons. Various assembly procedures and tooling designs were investigated and prototype models were built and evaluated that established technical assurance that the device was feasible and could be fabricated. Although the interleaver specification in its entirety was not achieved, the techniques developed in the course of the program improved the quality of images transmitted by fiber optic arrays by at least an order of magnitude. These techniques are already being applied to the manufacture of precise fiber optic components.

Source record↗

DOE OSTI2021

Computational optimal transport for molecular spectra: The fully discrete case

In this study, the use of computational optimal transport is investigated as a tool for comparing two molecular spectra. Unlike other techniques for comparing molecular spectra in a pattern-recognition framework, transport distances simultaneously encode information about line positions and intensities. In addition, it is shown that transport distances are a useful alternative to Euclidean distances as Euclidean distances are based on line-by-line comparisons, while transport distances reflect broader features of molecular spectra and adequately compare spectra with different resolutions. This paper includes a tutorial on the use of optimal transport and investigates several well-chosen examples to illustrate the utility of computational optimal transport for comparing molecular spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1982

Theoretical evaluation of a V/STOL fighter model utilizing the PAN AIR code

The PAN AIR computer code was investigated as a tool for predicting closely coupled aerodynamic and propulsive flowfields of arbitrary configurations. The NASA/Ames V/STOL fighter model, a configuration of complex geometry, was analyzed with the PAN AIR code. A successful solution for this configuration was obtained when the nozzle exit was treated as an impermeable surface and no wakes were included around the nozzle exit. When separated flow was simulated from the end of the nacelle, requiring the use of wake networks emanating from the nozzle exit, a number of problems were encountered. A circular body nacelle model was used to investigate various techniques for simulating the exhaust plume in PAN AIR. Several approaches were tested and eliminated because they could not correctly simulate the interference effects. Only one plume modeling technique gave good results. A PAN AIR computation that used a plume shape and inflow velocities obtained from the Navier-Stokes solution for the plume produced results for the effects of power that compared well with experimental data.

Howell, G. A.↗

NASA NTRS1974

Geological evaluation and applications of ERTS-1 imagery over Georgia

ERTS-1 70mm and 9 x 9 film negatives are being used by conventional and color enhancement methods as a tool for geologic investigation. Geologic mapping and mineral exploration by conventional methods is very difficult in Georgia. Thick soil cover and heavy vegetation cause outcrops of bed rock to be small, rare and obscure. ERTS imagery, and remote sensing in general have helped delineate: (1) major tectonic boundaries; (2) lithologic contacts; (3) foliation trends; (4) topographic lineaments; and (5) faults. The ERTS-1 MSS imagery yields the greatest amount of geologic information on the Piedomont, Blue Ridge, and Valley and Ridge Provinces of Georgia where topography is strongly controlled by the bedrock geology. ERTS imagery, and general remote sensing techniques, have provided us with a powerful tool to assist geologic research; have significantly increased the mapping efficiency of our field geologists; have shown new lineaments associated with known shear and fault zones; have delineated new structural features; have provided a tool to re-evaluate our tectonic history; have helped to locate potential ground water sources and areas of aquifer recharge; have defined areas of geologic hazards; have shown areas of heavy siltation in major reservoirs; and by its close interval repetition, have aided in monitoring surface mine reclamation activities and the environmental protection of our intricate marshland system.

Pickering, S. M.↗

DOE OSTI2022

Warning Signs of Potential Black Swan Outbreaks in Infectious Disease

Black swan events in infectious disease describe rare but devastatingly large outbreaks. While experts are skeptical that such events are predictable, it might be possible to identify the warning signs of a black swan event. Specifically, following the initiation of an outbreak, key differentiating features could serve as alerts. Such features could be derived from meta-analyses of large outbreaks for multiple infectious diseases. We hypothesized there may be common features among the pathogen, environment, and host epidemiological triad that characterize an infectious disease black swan event. Using Los Alamos National Laboratory’s tool, Analytics for Investigation of Disease Outbreaks, we investigated historical disease outbreak information and anomalous events for several infectious diseases. By studying 32 different infectious diseases and global outbreaks, we observed that in the past 20–30 years, there have been potential black swan events in the majority of infectious diseases analyzed. Importantly, these potential black swan events cannot be attributed to the first introduction of the disease to a susceptible host population. This paper describes our observations and perspectives and illustrates the value of broad analysis of data across the infectious disease realm, providing insights that may not be possible when we focus on singular infectious agents or diseases. Data analytics could be developed to warn health authorities at the beginning of an outbreak of an impending black swan event. Such tools could complement traditional epidemiological modeling to help forecast future large outbreaks and facilitate timely warning and effective, targeted resource allocation for mitigation efforts.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1983

The NASA/Goddard balloon borne lidar system

The present investigation represents a part of a NASA program which is concerned with a study regarding the seriousness of man-made stratospheric ozone depletion. Such a depletion could possibly be caused by exhaust gases of aircraft at high altitudes or the release of chlorofluorocarbons into the lower atmosphere. A balloon-borne optical radar system was employed to conduct ozone measurements in the altitude region from 21 to 36 km and hydroxyl radical measurements in the region from 33 to 36 km. The hydroxyl radical was determined by making use of a procedure which is based on fluorescence induced by laser radiation. The technique of differential absorption lidar (DIAL) was used to measure ozone. According to this technique, two wavelengths are transmitted simultaneously and their backscattered intensities are measured. the obtained results show that optical radar represents an effective tool for stratospheric investigations.

Heaps, W. S.↗

NASA NTRS1974

Investigation of the aerodynamic noise generating region of a jet engine by means of the simple source fluid dilatation model

An experiment was conducted on a full-scale jet engine to investigate the aerodynamic noise generating regions in the free jet. Cross-correlation measurements were made between the static pressure fluctuations and the farfield radiated sound. These measurements were made for two different static pressure probe positions and a large number of farfield positions (at various angles). In addition, each test geometry was run for four different jet exit velocities. The measured, normalized cross-correlation functions varied between 0.004 and 0.155. A new Q-function, based on the above normalized cross correlation is defined and plotted. This function represents the source strength per unit volume within the jet region. This Q-function shows dependence on the probe position, the angular position of the farfield microphone, and the jet exit Mach number. Third-octave analyses of both the probe signal and the farfield radiated sound were made. The results show that cross-correlation techniques are a valuable tool in the investigation of the aerodynamic noise generating regions of an actual jet engine.

Hurdle, P. M.↗

NASA NTRS2008

The Chesapeake Bay Impact Crater: An Educational Investigation for Students into the Planetary Impact Process and its Environmental Consequences

Planetary impact craters are a common surface feature of many planetary bodies, including the Earth, the Moon, Mars, Mercury, Venus, and Jupiter s moons, Ganymede and Callisto. The NASA Langley Research Center in Hampton, VA, is located about 5 km inside the outer rim of the Chesapeake Bay Impact Crater. The Chesapeake Bay Impact Crater, with a diameter of 85 km is the sixth largest impact crater on our planet. The U.S. Geological Survey (USGS), in collaboration with the NASA Langley Research Center, the Virginia Department of Environmental Quality (VDEQ), the Hampton Roads Planning District Commission (HRPDC), and the Department of Geology of the College of William and Mary (WM) drilled into and through the crater at the NASA Langley Research Center and obtained a continuous core to a depth of 2075.9 ft (632.73 meters) from the Chesapeake Bay Impact Crater. At the NASA Langley location, the granite basement depth was at 2046 ft (623.87 meters). This collaborative drilling activity provided a unique educational opportunity and ongoing educational partnership between USGS, NASA Langley and the other collaborators. NASA Langley has a decade-long, ongoing educational partnership with the Colonial Coast Council of the Girl Scouts. The core drilling and on site analysis and cataloguing of the core segments provided a unique opportunity for the Girl Scouts to learn how geologists work in the field, their tools for scientific investigation and evaluation, how they perform geological analyses of the cores in an on-site tent and learn about the formation of impact craters and the impact of impacting bodies on the sub-surface, the surface, the oceans and atmosphere of the target body. This was accomplished with a two-part activity. Girl Scout day camps and local Girl Scout troops were invited to Langley Research Center Conference Center, where more than 300 Girl Scouts, their leaders and adult personnel were given briefings by scientists and educators from the USGS, NASA, VDEQ, HRPDC and WM on the principles of geology, the formation of impact craters, the consequences of the impacting body on the atmosphere, ocean, surface and sub-surface, the geological, chemical and biological analyses of the core and the cataloguing and storage of the core segments, etc. After the briefings, the Girl Scouts visited the drilling site where they inspected the core drilling rig, examined the core samples and discussed the drilling procedures, cores and interpretation of the cores with scientists and educators from the organizations conducting the core drilling. Demonstrations at the drilling site included demonstrations of impacting objects hitting multi-colored layered mud targets at different angles of entry. The multi-colored layers of mud were instructive in mapping out the distribution of impact-ejected material around the impact crater. The presentation will include a series of photographs of the Girl Scout participating in activities at the Chesapeake Bay Impact Crater drill site, including retrieving cores from the drilling rig, inspecting the core samples and participating in the impact-crater formation demonstrations.

Levine, Arlene S.↗

DOE OSTI2026

Self-Admitted Technical Debt in Scientific Software: Prioritization, Sentiment, and Propagation Across Artifacts

Self-admitted technical debt (SATD) impairs scientific software (SSW), yet its prioritization, sentiment, persistence, and propagation remains underexplored. Understanding how SSW developers express, and address SATD is crucial for improving SSW maintenance, and tooling. This study investigates how SATD types and artifacts in SSW are prioritized, how sentiment relates to urgency, SATD removal and resolution rates, and the extent to which SATD propagates across artifacts. We analyzed nine SSW repositories using a SATD classification model and a semantic embedding-based prioritization heuristic. SATD was examined across multiple artifacts, with sentiment assessed via a fine-tuned transformer. Propagation was traced, priority scores compared to static analysis, and removal and resolution rates quantified. SATD in comments, commits, and pull requests receive higher priority than SATD in issues, with negative sentiment amplifying urgency. Resolution and removal rates lag behind open-source software (OSS) averages. Most SATD remains confined to the originating artifact, but longer propagation chains are rare and correlate with higher priority, highlighting persistent and high impact debt. Prioritization is influenced by artifact type and sentiment, while low removal and resolution rates signal persistent debt. Cross-artifact propagation marks high priority, unresolved SATD, providing empirical guidance for targeted monitoring, review prioritization, and tool supported maintenance in SSW.

Melin, Eric [Boise State University]↗

NASA NTRS2005

Techniques and Tools of NASA's Space Shuttle Columbia Accident Investigation

The Space Shuttle Columbia accident investigation was a fusion of many disciplines into a single effort. From the recovery and reconstruction of the debris, Figure 1, to the analysis, both destructive and nondestructive, of chemical and metallurgical samples, Figure 2, a multitude of analytical techniques and tools were employed. Destructive and non-destructive testing were utilized in tandem to determine if a breach in the left wing of the Orbiter had occurred, and if so, the path of the resultant high temperature plasma flow. Nondestructive analysis included topometric scanning, laser mapping, and real-time radiography. These techniques were useful in constructing a three dimensional virtual representation of the reconstruction project, specifically the left wing leading edge reinforced carbon/carbon heat protectant panels. Similarly, they were beneficial in determining where sampling should be performed on the debris. Analytic testing included such techniques as Energy Dispersive Electron Microprobe Analysis (EMPA), Electron Spectroscopy Chemical Analysis (ESCA), and X-Ray dot mapping; these techniques related the characteristics of intermetallics deposited on the leading edge of the left wing adjacent to the location of a suspected plasma breach during reentry. The methods and results of the various analyses, along with their implications into the accident, are discussed, along with the findings and recommendations of the Columbia Accident Investigation Board. Likewise, NASA's Return To Flight efforts are highlighted.

McDanels, Steve J.↗

DOE OSTI2022

Methodology to determine the coupling of continental clouds with surface and boundary layer height under cloudy conditions from lidar and meteorological data

Abstract. The states of coupling between clouds and surface or boundary layer have been investigated much more extensively for marine stratocumulus clouds than for continental low clouds, partly due to more complex thermodynamic structures over land. A manifestation is a lack of robust remote sensing methods to identify coupled and decoupled clouds over land. Following the idea for determining cloud coupling over the ocean, we have generalized the concept of coupling and decoupling to low clouds over land, based on potential temperature profiles. Furthermore, by using ample measurements from lidar and a suite of surface meteorological instruments at the U.S. Department of Energy's Atmospheric Radiation Measurement Program's Southern Great Plains site from 1998 to 2019, we have developed a method to simultaneously retrieve the planetary boundary layer (PBL) height (PBLH) and coupled states under cloudy conditions during the daytime. The new lidar-based method relies on the PBLH, the lifted condensation level, and the cloud base to diagnose the cloud coupling. The coupled states derived from this method are highly consistent with those derived from radiosondes. Retrieving the PBLH under cloudy conditions, which has been a persistent problem in lidar remote sensing, is resolved in this study. Our method can lead to high-quality retrievals of the PBLH under cloudy conditions and the determination of cloud coupling states. With the new method, we find that coupled clouds are sensitive to changes in the PBL with a strong diurnal cycle, whereas decoupled clouds and the PBL are weakly related. Since coupled and decoupled clouds have distinct features, our new method offers an advanced tool to separately investigate them in climate systems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Design optimization of an ethanol heavy-duty engine using design of experiments and bayesian optimization

Diesel-fueled engines still hold a large market share in the medium and heavy-duty transportation sector. However, the increase in fossil fuel prices and the strict emission regulations are leading engine manufacturers to seek cleaner alternatives without a compromise in performance. Alcohol-based fuels, such as ethanol, offer a promising alternative to diesel fuel in meeting regulatory demands. Ethanol provides cleaner combustion and lower levels of soot due to its chemical properties, in particular its lower level of carbon content. In addition, the stoichiometric operating conditions of alcohol fueled engines enable the mitigation of NOx emissions in aftertreatment stage. With the promise of retrofitting diesel engines to run on ethanol to reduce emissions, the thermal efficiency of these engines remains the primary optimization target. In order to find the optimal ethanol-fueled engine design that maximizes the thermal efficiency, a large design space needs to be investigated using engineering tools. In this study, previous research by the authors on optimizing the design of a single-cylinder ethanol-fueled engine was extended to explore the design space for a heavy-duty multi-cylinder engine configuration. A heavy-duty engine setup with multiple operating conditions at different engine speeds and loads were considered. A design optimization analysis was performed to identify the potential designs that maximize the indicated thermal efficiency in an ethanol-fueled compression ignition engine. First, a computational fluid dynamics (CFD) model of the engine was validated using experimental data for four drive cycle points. Using a design of experiments (DoE) approach and a parameterized piston bowl geometry, the model was then exercised to explore the relationship among geometric features of the piston bowl and spray targeting angle and indicated thermal efficiency across all tested operating conditions. After evaluating 165~candidate designs, a piston bowl geometry was identified that yielded an increase between 1.3 to 2.2 percentage points in indicated thermal efficiency for all tested conditions, while satisfying the operational design constraints for peak pressure and maximum pressure rise rate. The increased performance was attributed to enhanced mixing that led to the formation of a more homogeneous distribution of in-cylinder temperature and equivalence ratio, higher combustion temperatures, and shorter combustion duration. Finally, a Bayesian optimization (BOpt) analysis was employed to find the optimal piston bowl geometry with a fixed spray injector angle for one of the operating conditions. Using BOpt, a piston candidate was identified that resulted in a 1.9~percentage point increase in thermal efficiency from the baseline design, yet only required 65\% of the design samples investigated using the DoE approach.

Tekgul, Bulut↗

DOE OSTI2021

Defect Characterization Using Positron Annihilation Spectroscopy on Laser-Ablated Surfaces

In recent years, short, pulsed laser ablation has been gaining popularity for machining small-scale test geometries from bulk samples and for efficient serial sectioning. These laser-based techniques are being added to the toolbox in material science, which makes it necessary to understand the changes in the material that occur from the laser–material interaction. Positron annihilation spectroscopy is a unique, nondestructive technique to investigate small defects in materials difficult to investigate by other tools. In this work, Doppler broadening and positron lifetime annihilation spectroscopy are utilized to help quantify the damage in materials treated with short, pulsed lasers. Using a femtosecond laser on single crystal silicon, this manuscript shows that clusters of vacancy-like defects and small voids increase systematically with laser power. Lastly, the damage induced by the laser can also reach to micrometer depths.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Operando methods: A new era of electrochemistry

One of the grand challenges facing electrochemistry is to directly resolve the complex nature of (electro)catalyst active sites and capture real-time “movies” of reaction dynamics, i.e. “watching chemistry in action”. The need for such fundamental understanding has stimulated the development of operando/in situ methods, which have greatly enhanced our ability to identify activity descriptors of electrocatalysts and establish structure–property relationships of energy materials. Here, this review summarizes the frontiers of operando electrochemical liquid-cell scanning transmission electron microscopy and correlative synchrotron X-ray methods, which are complementary tools to comprehensively investigate reaction dynamics across multiple spatiotemporal scales. In an effort to encourage greater adoption of advanced operando methods by the general electrochemistry community, this review points out the need to benchmark electrochemistry in confined and heterogenous liquid environment with minimal beam-induced damage. We anticipate that multimodal operando methods will become indispensable for understanding interfacial reaction mechanisms for the broad chemistry and energy materials communities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Unveiling Feedstock Variability: Insights into Corn Stover Conversion - Part I: Physicochemical Properties and Self-Degradation

Transforming agricultural waste into biofuels and bioproducts is crucial to advancing a low-carbon bioeconomy. However, the inherent variability in the composition and quality introduces uncertainties in the conversion efficiency and poses challenges in process development. Through integrating a high-throughput conversion system, material characterization techniques, and advanced data analysis tools, this study investigates the variability of corn stover and its subsequent impacts on carbohydrate conversion. The findings reveal that indoor storage substantially reduces the moisture and ash content and soil contamination, while other properties remain largely unchanged. Self-degradation due to microbial activity during storage decreases the carbohydrate content of corn stover but enhances glucose and xylose yields. A negative correlation is observed between sugar yields and lignin content across samples with varying ash and moisture content. The inhibitory effect of lignin diminishes in self-degraded samples likely due to the disrupted cell wall structure. Although self-degradation slightly increases cellulose crystallinity, no strong correlation was observed between the crystallinity and sugar yield. Hot water pretreatment under mild conditions effectively mitigates inherent variability, consistently improving the sugar yield from corn stover by up to 50%. By elucidating the feedstock variability and its impact on convertibility, these findings offer valuable insights into appropriate feedstock handling and management, highlighting potential strategies to address variability challenges.

09 BIOMASS FUELS↗