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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Critical heat flux on zircaloy and accident tolerant fuel cladding under prototypical conditions of pressurized and boiling water reactors

First of a kind high spatial and temporal resolution temperature measurements of Pressurized Water Reactor and Boiling Water Reactor simulated fuel pins (high heat flux cosine profile heaters) in annular rod type geometry during nucleate boiling, departure from nucleate boiling and re-wetting has been performed. Distributed fiber optic measurements of the cladding axial temperature with spatial resolutions down to 2.5 mm axially at up to three equally spaced azimuthal locations per rod have demonstrated the similarities and differences of the different accident tolerant fuel cladding materials. These experiments show the performance of accident tolerant cladding with a precise measurement of the location and evolution of dryout followed by the re-wetting phenomena (see supplementary time history of a critical heat flux event). Experimental parameters varied coolant mass fluxes from 1695 to 2712 kg/m 2 s, pressures from 10 to 20 MPa, and inlet subcooling from 10 to 55 °C. It was found that the coatings and different material have little effect on the value of the critical heat flux. Any discrepancies between the local critical heat flux verified among the cladding material are attributed to different departure from nucleate boiling phenomena captured during the experiment with the high-resolution optical fiber temperature data. Substantial differences in the performance of the different cladding material to survive a critical heat flux event were however observed by post-test X-ray and optical inspection. External evident damage and internal cracks to the simulated fuel pin having the bare zircaloy cladding were observed in regions associated with the occurrence of the critical heat flux for longer periods. Such damages were associated with zirconium oxidation, and not noticed on the Cr coated zircaloy or FeCrAl claddings. These results indicate that the use of FeCrAl or a Cr coated zircaloy as cladding in Pressurized Water Reactor and Boiling Water Reactor may increase the survivability of the cladding material for short transients.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Direct Air Capture and Utilization System (DACUS): FEED Study of CarbonCapture Inc. DAC and CarbonCure Utilization Technologies Using United States Steel’s Gary Works Plant Waste Heat

The effects of climate change are drastically perceived through the alarming rates of severe events such as flooding, hurricanes, wildfires, global temperature rise, sea-level rise, and ocean acidification etc., which has prompted the nations across the globe to control & reduce greenhouse gas (GHG) emissions, by massive adoption of electric vehicles, switching to renewal energy sources and promoting sustainable green products. However, recent climate studies have shown that such efforts will not be enough to keep the global temperature rising under 1.5° Celsius by the year 2050, which lead to the development of multiple Direct Air Capture (DAC) technologies. A DAC system extracts CO2 directly from the atmosphere, which is either stored underground for long term or utilized in other processes. The DACUS proposed at U.S. Steel Corporation’s Gary Works Plant in Gary, Indiana, will include an innovative DAC technology from CarbonCapture Inc. (CCI), which will be collocated and powered by waste heat from the steel plant to capture CO2 from ambient air, and CarbonCure CO2 utilization technology- which is a commercial technology that is already installed and in use by early adopters in more than 150 concrete mixing plants across North America and Asia. The University of Illinois at Urbana Champaign spearheaded this Front-End Engineering Design (FEED) study project, which was funded by US Department of Energy (DOE), aimed at designing a state-of-the art DACU system that can remove minimum of 5,000 tonne/year net CO2 from air (based on cradle-to-gate LCA) and converting the captured CO2 into low carbon intensity products. The off takers of the low Carbon product produced by the DACUS have also been identified near the steel plant in the Indiana, Illinois & Wisconsin Region. This creates a full CO2 value chain and provides a means to assess the impact of this holistic approach on job creation, regional economic impact, and environmental justice. DACUS is a promising new technology for reducing greenhouse gas in the atmosphere. Operation costs are minimized by locating CCI’s innovative DAC collector at United States Steel's Gary Works site where waste heat is utilized. Carbon emissions are minimized in CO2 transportation. The captured CO2 will be permanently sequestered in concrete used as construction material. This DOE funded FEED study demonstrates a full CO2 value chain for a DACU system, supported by an industrial facility. If this project were constructed, it would have a very positive and lasting impact on both the environment and the community.

42 ENGINEERING↗

NASA NTRS2006

Trade Studies of Space Launch Architectures using Modular Probabilistic Risk Analysis

A top-down risk assessment in the early phases of space exploration architecture development can provide understanding and intuition of the potential risks associated with new designs and technologies. In this approach, risk analysts draw from their past experience and the heritage of similar existing systems as a source for reliability data. This top-down approach captures the complex interactions of the risk driving parts of the integrated system without requiring detailed knowledge of the parts themselves, which is often unavailable in the early design stages. Traditional probabilistic risk analysis (PRA) technologies, however, suffer several drawbacks that limit their timely application to complex technology development programs. The most restrictive of these is a dependence on static planning scenarios, expressed through fault and event trees. Fault trees incorporating comprehensive mission scenarios are routinely constructed for complex space systems, and several commercial software products are available for evaluating fault statistics. These static representations cannot capture the dynamic behavior of system failures without substantial modification of the initial tree. Consequently, the development of dynamic models using fault tree analysis has been an active area of research in recent years. This paper discusses the implementation and demonstration of dynamic, modular scenario modeling for integration of subsystem fault evaluation modules using the Space Architecture Failure Evaluation (SAFE) tool. SAFE is a C++ code that was originally developed to support NASA s Space Launch Initiative. It provides a flexible framework for system architecture definition and trade studies. SAFE supports extensible modeling of dynamic, time-dependent risk drivers of the system and functions at the level of fidelity for which design and failure data exists. The approach is scalable, allowing inclusion of additional information as detailed data becomes available. The tool performs a Monte Carlo analysis to provide statistical estimates. Example results of an architecture system reliability study are summarized for an exploration system concept using heritage data from liquid-fueled expendable Saturn V/Apollo launch vehicles.

Mathias, Donovan L.↗

DOE OSTI2025

Influence of extreme temperature conditions on CO 2 direct air capture using amino-acid solutions

Geological features play a pivotal role in determining the feasibility of deploying CO₂ direct air capture (DAC) technologies, primarily because they influence the availability of cost-effective energy sources, such as natural gas and geothermal energy, and also due to the potential for CO₂ sequestration. Many regions face challenges due to variable weather conditions including seasonal temperature fluctuations, high or low humidity, and sub-ambient temperatures. These extremes can reduce DAC performance or even lead to catastrophic events. Aqueous solvents considered for DAC systems are particularly vulnerable to seasonal variations in colder climates, where the solvent may underperform or freeze. It is therefore essential to investigate the CO₂ capture efficiency of aqueous solvents across a broad range of environmental temperatures, spanning sub-zero to hot conditions (>30 °C). In this study, DAC operation is examined using a high-flux solvent–air crossflow contactor under two major weather scenarios: (i) cold conditions below 0 °C and (ii) hot conditions above 30 °C. A parametric study is conducted to investigate the contactor performance regarding CO₂ removal efficiency, uptake capacity, and reaction kinetics versus temperature when the air velocity through the contactor exceeds 1 m/s. The efficacy of the contactor is systematically investigated using various anti-freeze amino-acid solvent formulations. A mass-transfer mechanistic model is developed to assess the process performance over a wide temperature range and propose scalable design guidelines. Machine learning is also employed to identify key parameters affecting the CO₂ capture efficiency. It is shown that air velocity and temperature are the primary factors influencing CO₂ uptake. Based on performance data obtained under subfreezing temperatures, a technoeconomic analysis is conducted to evaluate the feasibility of using aqueous solvents in seasonal cold regions. In conclusion, the findings of this study provide valuable insights into siting considerations for deploying solvent-based DAC, thereby contributing to the advancement of sustainable carbon removal solutions.

Air–liquid contactor↗

DOE OSTI2025

Investigation of the iodate sorption mechanism by CoAl LDH through experiments and ab initio molecular dynamics simulations

Radioiodine released during the nuclear-fuel cycle constitutes a persistent radiological hazard. In this study, the IO 3 – uptake mechanism of CoAl LDH was resolved by combining pH-controlled sorption experiments, synchrotron XAFS, and DFT-based AIMD simulations. At pH close to 6, approximately 90% of IO 3 – was removed, and the equilibrium distribution coefficient reached about 1.7 × 10 4 mL g –1 . EXAFS analysis indicated an average iodine–oxygen bond length of 1.81 Å and a coordination number near 3, with the fit R-factor equal to 0.002. The simulations faithfully reproduced the experimental spectrum and revealed transient proton hopping events that generated metastable I–O–H species inside the interlayer, thereby confirming nitrate-to-iodate exchange as the controlling capture pathway. Atomic density profiles and radial distribution functions further showed that IO 3 – adopt an end-on orientation perpendicular to the hydroxide sheets, while water molecules mediate proton migration without disturbing the host lattice. In conclusion, the integrated experimental–computational evidence demonstrates that CoAl LDH can rapidly and selectively sequester IO 3 – under near-neutral conditions, offering atomic scale guidance for the rational engineering of layered sorbents for advanced radioactive-waste treatment.

Kang, Jaehyuk [Jeju National Univ. (Korea, Republi↗

DOE OSTI2022

Spatiotemporal Route to Understanding Metal Halide Perovskitoid Crystallization

Here, a spatiotemporal experimental route is reported for the antisolvent vapor diffusion crystal growth of metal halide perovskitoids. A computational analysis combining automated image capture and diffusion modeling enables the determination of the critical concentrations required for nucleation and crystal growth from a single experiment. Five different solvent systems and ten distinct organic ammonium iodide salts were investigated with lead iodide, from which nine previously unreported compounds were discovered. Automated image capture of the mother liquor and antisolvent vials was used to determine changes in solution meniscus positions and detect the nucleation event location. Matching the observations to a numerical solution of Fick's second law diffusion model enables the calculation of reactant, solvent, and antisolvent concentrations at both the time and position of the first stable nucleation and crystal growth. A machine learning model was trained on the resulting data, and it reveals solvent- and amine-specific crystallization tendencies. Solvent systems that interact more weakly with dissolved lead species promote crystallization, while those with stronger interactions can prevent crystallization through increased solubilities. Organic amines that interact more strongly with inorganic components and exhibit greater rigidity are more likely to be incorporated into crystalline products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Effects of Cloud Liquid-Phase Microphysical Processes in Mixed-Phase Cumuli Over the Tibetan Plateau

Numerical simulations often overpredict precipitation over the Tibetan Plateau (TP). To examine the factors causing precipitation overprediction, different parameterizations of liquid-phase microphysical processes (accretion, autoconversion, and entrainment-mixing) are implemented into the Morrison microphysics scheme to simulate a TP precipitation event in summer with the Weather Research and Forecasting (WRF) model. The general spatial distribution and temporal trend of precipitation are captured by all simulations, but the precipitation rate is overpredicted. The results from sensitivity experiments suggest that compared to other examined liquid-phase processes, the accretion process is more important in precipitation simulation over the TP region. Further investigation with the Heidke skill scores reveals that accretion parameterization that takes into account the raindrop size produces the most accurate results in terms of the total surface precipitation. This parameterization suppresses spurious accretion and does not produce liquid-phase precipitation until cloud droplets are big enough. Here, it is also confirmed that increasing the model resolution can reduce precipitation overprediction. Results from the case study are confirmed by the use of a one-month simulation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Defensive Islanding to Enhance the Resilience of Distribution Systems Against Cyber-Induced Failures

The extensive integration of communication, computation, and control technologies into cyber-physical power systems (CPPSs) has increased the vulnerabilities of CPPSs to cyberattacks. This calls for developing solutions that assess and reduce the impacts of cyber-induced failures on CPPSs. This paper proposes a defensive islanding strategy to isolate impacted parts of the CPPS and form self-sufficient islanded grids with an objective of minimum load curtailment. The defensive islanding aims to split a power system into smaller grids to improve its resilience against a potential extreme event. A clustering approach that leverages the hierarchical spectral clustering method is utilized for the optimal defensive islanding. The proposed approach captures the fragility behavior and loading conditions of power system components due to cyber-induced failures. A graphical-based coupling framework is used to map the impacts of cyber failures into operation of power system components. The proposed method is demonstrated on a modified 33-node distribution feeder system integrated with distributed energy resources. The amount of load curtailment and radiality constraints have been used to evaluate the performance of the proposed clustering strategies. The results show the capability of the proposed algorithm to create islands considering the cyber-induced failures for enhanced resilience.

cyber-induced failures↗

DOE OSTI2021

Photon-In/Photon-Out X-ray Free-Electron Laser Studies of Radiolysis

Understanding the origin of reactive species following ionization in aqueous systems is an important aspect of radiation–matter interactions as the initial reactive species lead to production of radicals and subsequent long-term radiation damage. Tunable ultrafast X-ray free-electron pulses provide a new window to probe events occurring on the sub-picosecond timescale, supplementing other methodologies, such as pulse radiolysis, scavenger studies, and stop flow that capture longer timescale chemical phenomena. We review initial work capturing the fastest chemical processes in liquid water radiolysis using optical pump/X-ray probe spectroscopy in the water window and discuss how ultrafast X-ray pump/X-ray probe spectroscopies can examine ionization-induced processes more generally and with better time resolution. Ultimately, these methods will be applied to understanding radiation effects in complex aqueous solutions present in high-level nuclear waste.

47 OTHER INSTRUMENTATION↗

NASA NTRS2010

Global Estimates of Average Ground-Level Fine Particulate Matter Concentrations from Satellite-Based Aerosol Optical Depth

Exposure to airborne particles can cause acute or chronic respiratory disease and can exacerbate heart disease, some cancers, and other conditions in susceptible populations. Ground stations that monitor fine particulate matter in the air (smaller than 2.5 microns, called PM2.5) are positioned primarily to observe severe pollution events in areas of high population density; coverage is very limited, even in developed countries, and is not well designed to capture long-term, lower-level exposure that is increasingly linked to chronic health effects. In many parts of the developing world, air quality observation is absent entirely. Instruments aboard NASA Earth Observing System satellites, such as the MODerate resolution Imaging Spectroradiometer (MODIS) and the Multi-angle Imaging SpectroRadiometer (MISR), monitor aerosols from space, providing once daily and about once-weekly coverage, respectively. However, these data are only rarely used for health applications, in part because the can retrieve the amount of aerosols only summed over the entire atmospheric column, rather than focusing just on the near-surface component, in the airspace humans actually breathe. In addition, air quality monitoring often includes detailed analysis of particle chemical composition, impossible from space. In this paper, near-surface aerosol concentrations are derived globally from the total-column aerosol amounts retrieved by MODIS and MISR. Here a computer aerosol simulation is used to determine how much of the satellite-retrieved total column aerosol amount is near the surface. The five-year average (2001-2006) global near-surface aerosol concentration shows that World Health Organization Air Quality standards are exceeded over parts of central and eastern Asia for nearly half the year.

Van Donkelaar, A.↗

NASA NTRS2013

Development of an Aeroelastic Modeling Capability for Transient Nozzle Side Load Analysis

Lateral nozzle forces are known to cause severe structural damage to any new rocket engine in development during test. While three-dimensional, transient, turbulent, chemically reacting computational fluid dynamics methodology has been demonstrated to capture major side load physics with rigid nozzles, hot-fire tests often show nozzle structure deformation during major side load events, leading to structural damages if structural strengthening measures were not taken. The modeling picture is incomplete without the capability to address the two-way responses between the structure and fluid. The objective of this study is to develop a coupled aeroelastic modeling capability by implementing the necessary structural dynamics component into an anchored computational fluid dynamics methodology. The computational fluid dynamics component is based on an unstructured-grid, pressure-based computational fluid dynamics formulation, while the computational structural dynamics component is developed in the framework of modal analysis. Transient aeroelastic nozzle startup analyses of the Block I Space Shuttle Main Engine at sea level were performed. The computed results from the aeroelastic nozzle modeling are presented.

Wang, Ten-See↗

NASA NTRS2013

Development of an Aeroelastic Modeling Capability for Transient Nozzle Side Load Analysis

Wang, Ten-See↗

NASA NTRS2014

Aeroelastic Modeling of a Nozzle Startup Transient

Lateral nozzle forces are known to cause severe structural damage to any new rocket engine in development during test. While three-dimensional, transient, turbulent, chemically reacting computational fluid dynamics methodology has been demonstrated to capture major side load physics with rigid nozzles, hot-fire tests often show nozzle structure deformation during major side load events, leading to structural damages if structural strengthening measures were not taken. The modeling picture is incomplete without the capability to address the two-way responses between the structure and fluid. The objective of this study is to develop a tightly coupled aeroelastic modeling algorithm by implementing the necessary structural dynamics component into an anchored computational fluid dynamics methodology. The computational fluid dynamics component is based on an unstructured-grid, pressure-based computational fluid dynamics formulation, while the computational structural dynamics component is developed under the framework of modal analysis. Transient aeroelastic nozzle startup analyses at sea level were performed, and the computed transient nozzle fluid-structure interaction physics presented,

Wang, Ten-See↗

DOE OSTI2021

Measurement of charge and light yields for 127 Xe L -shell electron captures in liquid xenon

Dark matter searches using dual-phase xenon time-projection chambers (LXe-TPCs) rely on their ability to reject background electron recoils (ERs) while searching for signal-like nuclear recoils (NRs). ER response is typically calibrated using β -decay sources, such as tritium, but these calibrations do not characterize events accompanied by an atomic vacancy, as in solar neutrino scatters off inner-shell electrons. Such events lead to emission of x rays and Auger electrons, resulting in higher electron-ion recombination and thus a more NR-like response than inferred from β -decay calibration. We present a cross-calibration of tritium β -decays and Xe 127 electron-capture decays (which produce inner-shell vacancies) in a small-scale LXe-TPC and give the most precise measurements to date of light and charge yields for the Xe 127 L -shell electron-capture in liquid xenon. We observe a 6.9 σ ( 9.2 σ ) discrepancy in the L -shell capture response relative to tritium β decays, measured at a drift field of 363 ± 14 V / cm ( 258 ± 13 V / cm ), when compared to simulations tuned to reproduce the correct β -decay response. In dark matter searches, use of a background model that neglects this effect leads to overcoverage (higher limits) for background-only multi-kiloton-year exposures, but at a level much less than the 1 - σ experiment-to-experiment variation of the 90% C.L. upper limit on the interaction rate of a 50 GeV / c 2 dark matter particle.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Darshan for HEP applications

Modern HEP workflows must manage increasingly large and complex data collections. HPC facilities may be employed to help meet these workflows’ growing data processing needs. However, a better understanding of the I/O patterns and underlying bottlenecks of these workflows is necessary to meet the performance expectations of HPC systems.Darshan is a lightweight I/O characterization tool that captures concise views of HPC application I/O behavior. It intercepts application I/O calls at runtime, records file access statistics for each process, and generates log files detailing application I/O access patterns.Typical HEP workflows include event generation, detector simulation, event reconstruction, and subsequent analysis stages. A study of the I/O behavior of the ATLAS simulation and filtering stage, and the CMS simulation workflow using Darshan is presented, including insights into the I/O operations and data access size.

Wang, Rui↗

NASA NTRS1995

Analysis of LDEF experiment AO187-2 chemical and isotopic measurements of micrometeoroids by secondary ion mass spectrometry

#Experiment AO187-2, that was flown on board the Long Duration Exposure Facility(LDEF), was designed to measure the chemical and isotopic compositions of interplanetary dust impinging on the spacecraft from outer space. Information on the nature and composition of orbital debris was also anticipated. The spacecraft maintained a constant orientation with respect to its velocity vector thereby defining leading and trailing edges that faced respectively into and away from the direction of motion. Arrays of individual capture cells each 80.8 sq cm in size and totaling 237 in number were exposed on both the leading and trailing edges of LDEF. Each cell consisted of a pure Ge target surface slightly separated from a thin (2.5 micrometers) metallized plastic 'entrance foil.' The basic concept was that incoming projectiles would penetrate the foil, strike the Ge target plate at high velocity producing a vapor-liquid cloud that would re-deposit material on the underside of the plastic foil. This material would then be analyzed using the sensitive surface analysis technique of Secondary Ion Mass Spectrometry (SIMS). In practice, most of the plastic entrance foils failed during the extended period of orbital exposure probably due to a combination of UV embrittlement, large densities of impact events and (for the leading edge) the effects of atomic oxygen erosion in orbit. However the foils failed gradually and most remained in place on the capture cells for a significant fraction of the duration of the flight . Because most of the impactors were small (less than 10 micrometers) they were heated and dispersed in traversing the entrance foils producing clouds of molten droplets and vapor that produced easily identifiable 'extended impacts' on the Ge target plates. Fortunately, it proved possible to make ion probe measurements of projectile compositions from material deposited on the Ge in the extended impact structures.

Zinner, Ernst↗

DOE OSTI2020

Structure of an anti-PEG antibody reveals an open ring that captures highly flexible PEG polymers

Polyethylene glycol (PEG) is a polymer routinely used to modify biologics and nanoparticles to prolong blood circulation and reduce immunogenicity of the underlying therapeutic. However, several PEGylated therapeutics induce the development of anti-PEG antibodies (APA), leading to reduced efficacy and increased adverse events. Given the highly flexible structure of PEG, how APA specifically bind PEG remains poorly understood. Here, we report a crystal structure illustrating the structural properties and conformation of the APA 6-3 Fab bound to the backbone of PEG. The structure reveals an open ring-like sub-structure in the Fab paratope, whereby PEG backbone is captured and then stabilized via Van der Waals interactions along the interior and exterior of the ring paratope surface. Our finding illustrates a strategy by which antibodies can bind highly flexible repeated structures that lack fixed conformations, such as polymers. This also substantially advances our understanding of the humoral immune response generated against PEG.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

DeFault: DEep‐Learning‐Based FAULT Delineation Using the IBDP Passive Seismic Data at the Decatur CO2 Storage Site

Abstract The carbon capture, utilization, and storage (CCUS) framework is an essential component in reducing greenhouse gas emissions, with its success hinging on the comprehensive knowledge of subsurface geology and geomechanics. Passive seismic event relocation and fault detection offer vital insights into subsurface structures and the ability to monitor fluid migration pathways. Accurate identification and localization of seismic events, however, face significant challenges, including the necessity for high‐quality seismic data and advanced computational methods. To address these challenges, we introduce a novel deep learning method, , specifically designed for passive seismic source relocation and fault delineating for passive seismic monitoring projects. By leveraging data domain‐adaptation, allows us to train a neural network with labeled synthetic data and apply it directly to field data. Using , the passive seismic sources are automatically clustered based on their recording time and spatial locations, and subsequently, faults and fractures are delineated accordingly. We demonstrate the efficacy of on a field case study involving injection related microseismic data from Decatur, Illinois area. Our approach accurately and efficiently relocated passive seismic events, identified faults and could aid in potential damage induced by seismicity. Our results highlight the potential of as a valuable tool for passive seismic monitoring, emphasizing its role in ensuring CCUS project safety. This research bolsters the understanding of subsurface characterization in CCUS, illustrating machine learning’s capacity to refine these methods. Ultimately, our work has significant implications for CCUS technology deployment, an essential strategy in combating climate change. Plain Language Summary In our quest to tackle climate change, we use a strategy known as carbon capture, utilization, and storage (CCUS) to keep greenhouse gases out of the atmosphere. This strategy relies heavily on our ability to understand what's happening deep under the earth's surface. To make sure we store super critical safely, we need to accurately map out the geological structure, especially faults, but this is tough without high‐quality data and complex computer programs. We've developed a new tool called “DeFault,” which uses advanced machine learning to improve how we find and map these underground features. “DeFault” is smart enough to learn from numerically simulated data and then apply what it’s learned to real‐world situations. It groups together seismic activity—tiny tremors and shifts in the earth—based on when and where they happen, which helps us spot where there might be cracks or faults. We tested “DeFault” in Illinois, where CO 2 is injected underground, and it successfully pinpointed where these tremors occurred and mapped out the faults, helping to prevent accidents accurately in the future. Our study shows that “DeFault” will be a powerful ally in making CCUS safer and more effective, especially for the Illinois Basin Decatur Project. Key Points Faults and fractures introduced by carbon storage can be monitored by passive seismicity DeFault algorithm enables an automatic process for accurate and efficient passive seismic event locating and clustering

58 GEOSCIENCES↗