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An Agile-Like Approach to Hardware Development: The Ejectable Data Recorder (EDR) for Orion's Ascent Abort 2 (AA-2) Test Flight

On July 2, 2019, the Ascent Abort 2 (AA-2) Flight Test Vehicle was launched from Cape Canaveral, with the goal of demonstrating the performance of Orion’s Launch Abort System (LAS) and collecting data from hundreds of sensors throughout the vehicle. The data collected during this test flight is of paramount importance, as it will be used to certify the Orion vehicle for human spaceflight. Originally, the data was to be downlinked via a single string network of antennas on the LAS, with the associated risk of potential data dropouts, as well as loss of data once the LAS was jettisoned. Thus, additional antennas were added onto the crew module (CM) to support data downlink post-LAS jettison, a buffer rebroadcast capability was added to fill in any gaps in data downlink transmissions, and an ejectable data recorder (EDR) subsystem was added to the CM as a redundant measure to collect all the instrumentation data. The EDR subsystem was added to the project about one year after the project commenced, which significantly reduced the available development time when compared with the other subsystems of the AA-2 Test Flight. The project was further accelerated by six months, around the critical design review gate. Due to the schedule compression challenge and the fact that the EDR subsystem was a backup system and not flight critical, the EDR subsystem was further challenged to find a new and more efficient way to develop hardware. Thus, the EDR subsystem experimented with different management and systems engineering processes, team sizes, communication methods, and tools. Some examples are novel uses of SharePoint as a Data-centric Project Management & Systems Engineering environment, a continuous testing approach through the lifecycle, and a Skunkworks approach to managing the team. The EDR subsystem blended Commercial Off The Shelf (COTS) hardware with in-house developed hardware and software to create a novel data retrieval capability. The capability evolved rapidly through a hardware in the loop simulation environment that enabled incremental component updates for not only the EDR subsystem but across the entire Crew Module. This paper will present an overview of how the EDR subsystem was managed and compare it to an Agile approach to managing projects. The paper will further provide a recommended approach to future Agile-like hardware development that incorporates lessons learned from the EDR experience.

Agile↗

NASA NTRSDate not supplied

Advancing Dust Tolerant Mechanisms for a Sustained Exploration of the Moon

Introduction: “I think dust is probably one of our greatest inhibitors to a nominal operation on the Moon. I think we can overcome other physio-logical or physical or mechanical problems except dust.”– Gene Cernan, Apollo 17 Technical Debrief The Apollo missions revealed the impact of lu-nar dust on mechanisms. Lunar dust particles are jagged and electrostatically charged, giving them the ability to bind or damage mechanisms and alter thermal properties. Reports documented clogged equipment and jammed mechanisms in every mission, regardless of surface duration, as well as clogged mechanisms in the Extravehicular Mobility Suit (EMS), including zippers, wrist and hose locks, faceplates, and sunshades [1-2]. Several astronauts remarked they could not have sustained surface activity much longer because clogged joints would have frozen up completely [2]. Effective dust mitigation strategies are need-ed to support longer duration stays on the lunar surface [3-4]. State of the Art: Technology for mechanisms able to operate in dusty enviroments is advancing rapidly due to the needs of both Mars rovers and the Artemis program. Vacuum-tight connectors are essential for spacesuits and habitats, and their performance can be dependent on cleaning technologies, which have proven difficult on the lunar surface. Several TRL 3-5 technologies are undergoing tests with the expectation to reach TRL 6 within 1-2 years. Some mechanisms will be infused and tested on the VIPER (Volatiles Inves-tigating Polar Exploration Rover) mission planned for mid-2020s. NASA Funded Efforts: NASA has recognized the need for dust tolerant mechanisms, and has partnered with industry to advance the state-of-the-art. At NASA GRC, KSC, and JSC, the Dust Tolerant Mechanisms Project is working to devel-op advanced actuator seals for rotary joints and rotary bearing technologies for long-term sus-tained operation in lunar dust environments. An-other NASA project at NASA GRC, partnered with GSFC, JPL, and KSC is Motors for Dusty & Ex-treme Cold Environments (MDECE). MDECE is developing an unheated magnetically-geared mo-tor that can operate continuously for a long dura-tion at an ambient temperature of -243 ºC (33 K). NASA GRC has the capability to characterize the effects of dust on seals, mechanisms, and other mating surfaces and components under lunar conditions [5]. Through the SBIR/STTR program, NASA has funded several companies to advance dust toler-ant mechanisms via the Dust Tolerant Mecha-nisms sub-topic with applications in surface mobil-ity, spacesuits, connectors, joints, and more. LSIC and Community Efforts: The Lunar Surface Innovation Consortium (LSIC) Dust Miti-gation focus group has fostered collaborations across NASA, industry, and academia to develop solutions that minimizes the impact of lunar dust on robotic and human systems. Community ef-forts have included topical meetings on dust tol-erant mechanisms, featured technology presenta-tions, and feedback to NASA on potential gaps and needs. Testing: In 2021, NASA released NASA-STD-1008 [6]. This NASA Technical Standard estab-lishes minimum requirements and provides guid-ance for testing systems and hardware to be ex-posed to dust in planetary environments. The standard has specific sections dedicated to Mechanisms Testing (e.g. bearings, gears) as well as Seals and Mating Surfaces Testing (e.g. hatches, docking systems). Gaps and Needs: NASA is tracking dust tol-erant mechanisms as a gap in a cross-directorate analysis of capability areas needed to enable fu-ture human space-flight architectures. Two high-priority gap areas include additional facilities for testing mechanisms in lunar-surface conditions, and a better understanding of vulnerabilities to the smallest, nanometer-scale dust particles. Conclusion: Understanding and mitigating lu-nar dust is critical to successful, sustained opera-tions on the lunar surface – whether autonomous or otherwise. This presentation will discuss both the state-of-the-art and open needs in lunar dust tolerant mechanisms, technology impacts, mitiga-tion approaches, testing, LSIC community efforts, and more. References: [1] Gaier, J. R. (2020). The Im-pact of Dust on Lunar Surface Equipment During Apollo. Lunar Dust 2020. [2] GRC, & Gaier, J. R. (2005). The Effects of Lunar Dust on EVA Sys-tems During the Apollo Missions. [3] Johansen, M. R. (2020). An Update on NASA’s Lunar Dust Mitigation Strategy. Lunar Dust 2020. [4] ASI, CSA, ESA, JAXA, & NASA. (2016). Dust Mitiga-tion Gap Assessment Report. [5] Jimenez, N. et al (2022), LPSC Abstract 2572. [6] NASA-STD-1008, 2021.

J I Nunez↗

DOE OSTI2024

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2013

Exploration Laboratory Analysis FY13

The Exploration Laboratory Analysis (ELA) project supports the Exploration Medical Capability (ExMC) risk, which is stated as the Risk of Inability to Adequately Treat an Ill or Injured Crew Member, and ExMC Gap 4.05: Lack of minimally invasive in-flight laboratory capabilities with limited consumables required for diagnosing identified Exploration Medical Conditions. To mitigate this risk, the availability of inflight laboratory analysis instrumentation has been identified as an essential capability in future exploration missions. Mission architecture poses constraints on equipment and procedures that will be available to treat evidence-based medical conditions according to the Space Medicine Exploration Medical Conditions List (SMEMCL), and to perform human research studies on the International Space Station (ISS) that are supported by the Human Health and Countermeasures (HHC) element. Since there are significant similarities in the research and medical operational requirements, ELA hardware development has emerged as a joint effort between ExMC and HHC. In 2012, four significant accomplishments were achieved towards the development of exploration laboratory analysis for medical diagnostics. These achievements included (i) the development of high priority analytes for research and medical operations, (ii) the development of Level 1 functional requirements and concept of operations documentation, (iii) the selection and head-to-head competition of in-flight laboratory analysis instrumentation, and (iv) the phase one completion of the Small Business Innovation Research (SBIR) projects under the topic Smart Phone Driven Blood-Based Diagnostics. To utilize resources efficiently, the associated documentation and advanced technologies were integrated into a single ELA plan that encompasses ExMC and HHC development efforts. The requirements and high priority analytes was used in the selection of the four in-flight laboratory analysis performers. Based upon the competition results, a down select process will be performed in the upcoming year. Looking ahead, this unified effort has positioned each element for an in-flight lab analysis demonstration of select diagnostics measurements in the 2015 timeframe.

Krihak, Michael↗

NASA NTRS2012

ExMC Technology Watch

The Technology Watch (Tech Watch) project is a NASA endeavor conducted under the Human Research Programs (HRP) Exploration Medical Capability (ExMC) element, and focusing on ExMC technology gaps. The project involves several NASA centers, including the Johnson Space Center (JSC), Glenn Research Center (GRC), Ames Research Center (ARC), and the Langley Research Center (LaRC). The objective of Tech Watch is to identify emerging, high-impact technologies that augment current NASA HRP technology development efforts. Identifying such technologies accelerates the development of medical care and research capabilities for the mitigation of potential health issues encountered during human space exploration missions. The aim of this process is to leverage technologies developed by academia, industry and other government agencies and to identify the effective utilization of NASA resources to maximize the HRP return on investment. The establishment of collaborations with these entities is beneficial to technology development, assessment and/or insertion and further NASAs goal to provide a safe and healthy environment for human exploration. In 2011, the major focus areas for Tech Watch included information dissemination, education outreach and public accessibility to technology gaps and gap reports. The dissemination of information was accomplished through site visits to research laboratories and/or companies, and participation at select conferences where Tech Watch objectives and technology gaps were presented. Presentation of such material provided researchers with insights on NASA ExMC needs for space exploration and an opportunity to discuss potential areas of common interest. The second focus area, education outreach, was accomplished via two mechanisms. First, several senior student projects, each related to an ExMC technology gap, were sponsored by the various NASA centers. These projects presented ExMC related technology problems firsthand to collegiate laboratories. Second, a RASC-AL (Revolutionary Aerospace Systems Concepts Academic Linkage) topic for FY12 was developed for medical systems and astronaut health under the Human-Focused Mars Mission Systems and Technologies theme. Announcement of the competition was made to the public in August 2011. Finally, critical Tech Watch information was prepared for public release in the form of gap reports. Complementing the ExMC technology gaps in the public domain, gap reports were generated, reviewed and revised through a series of technical, medical and subject matter expert reviews before approval for public release. An important vehicle for the public release of such documents was development of the ExMC wiki website, which will continue to be populated with gap reports and relevant documents throughout the upcoming year.

Krihak, M.↗

NASA NTRS2013

ExMC Technology Watch

The Technology Watch (Tech Watch) project is a NASA project that is operated under the Human Research Programs (HRP) Exploration Medical Capability (ExMC) element, and focuses on ExMC technology gaps. The project coordinates the efforts of several NASA centers, including the Johnson Space Center (JSC), Glenn Research Center (GRC), Ames Research Center (ARC), and the Langley Research Center (LaRC). The objective of Tech Watch is to identify emerging, high-impact technologies that augment current NASA HRP technology development efforts. Identifying such technologies accelerates the development of medical care and research capabilities for the mitigation of potential health issues encountered during human space exploration missions. The aim of this process is to leverage technologies developed by academia, industry and other government agencies and to identify the effective utilization of NASA resources to maximize the HRP return on investment. The establishment of collaborations with these entities is beneficial to technology development, assessment and/or insertion and further NASAs goal to provide a safe and healthy environment for human exploration. In 2012, the Tech Watch project expanded the scope of activities to cultivate student projects targeted at specific ExMC gaps, generate gap reports for a majority of the ExMC gaps and maturate a gap report review process to optimize the technical and managerial aspects of ExMC gap status. Through numerous site visits and discussions with academia faculty, several student projects were initiated and/or completed this past year. A key element to these student projects was the ability of the project to align with a specific ExMC technology or knowledge gap. These projects were mentored and reviewed by Tech Watch leads at the various NASA centers. Another result of the past years efforts was the population of the ExMC wiki website that now contains more the three quarters of the ExMC gap reports. The remaining gap reports will be completed in FY13. Finally, the gap report review process for all ExMC gaps was initiated. This review process was instrumental in ensuring that each gap report was thoroughly reviewed for accuracy and relevant content prior to its public release. In the upcoming year, the gap report review process will be refined such that in addition to the gap report update, programmatic information related to gap closure will also be emphasized.

Krihak, M.↗

NASA NTRS1994

Corrosion Detection in Airframes Using a New Flux-Focusing Eddy Current Probe

A new flux-focusing eddy current probe was recently developed at NASA Langley Research Center. The new probe is similar in design to a reflection type eddy current probe, but is unique in that it does not require the use of an impedance bridge for balancing. The device monitors the RMS output voltage of a pickup coil and, as a result, is easier to operate and interpret than traditional eddy current instruments. The unique design feature of the probe is a ferromagnetic cylinder, typically 1020 steel, which separates a concentrically positioned drive and pickup coil. The increased permeability of the steel causes the magnetic flux produced by the drive coil to be focused in a ring around the pickup coil. At high frequencies the eddy currents induced in both the sample and the cylinder allow little or no flux to link with the pickup coil. This results in a self-nulling condition which has been shown to be useful for the unambiguous detection of cracks in conducting materials. As the frequency is lowered the flux produced by the drive coil begins to link with the pickup coil causing an output which, among other things, is proportional to the thickness of the test specimen. This enables highly accurate measurements of the thickness of conducting materials and helps to facilitate the monitoring of thickness variations in a conducting structure such as an aircraft fuselage. Under ideal laboratory conditions the probe can sense thickness changes on the order of 1% as illustrated. However, this is highly dependent upon the thickness, and the geometric complexity of the sample being tested and for practical problems the sensitivity is usually much less. In this presentation we highlight some of the advantages and limitations in using the probe to inspect aircraft panels for corrosion and other types of material nonuniformities. In particular, we present preliminary results which illustrate the probes capabilities for detecting first and second layer corrosion in aircraft panels which may contain air gaps between the layers. Since the probe utilized eddy currents its corrosion detection capabilities are similar to convectional eddy current techniques, but the new probe is much easier to use.

Fulton, James P.↗

DOE OSTI2026

Ten questions concerning low-cost indoor air quality sensors: Perspectives from research and practice

Low-cost indoor air quality (IAQ) sensors are increasingly being used in homes and commercial and public buildings, driven by growing concerns about the impact of air on health, cognitive performance, and occupant wellbeing. These sensors offer a potentially transformative opportunity to increase spatial and temporal coverage of IAQ monitoring at a fraction of the cost of conventional reference instruments. However, their widespread use raises questions around accuracy, calibration, placement, data handling and interpretation, and integration into existing standards and workflows. This paper presents ten critical questions concerning the use of low-cost IAQ sensors in buildings, drawing on the latest empirical research, field deployments, and emerging practice. It discusses potential frameworks for deployment and evaluation, examines current sensor capabilities for measuring common pollutants, identifies methodological gaps in validation and uncertainty quantification, and outlines the extent to which existing IAQ standards can accommodate sensor-based evidence. The paper also explores how monitoring needs and deployment models vary by building type, the potential of real-time IAQ data to support building operations, and the ethical and legal implications of widespread sensor use. While significant challenges remain in ensuring data quality and building stakeholder trust, new applications are emerging through open data initiatives and advances in analytics and visualization. As the technology, science, and standards co-evolve, low-cost IAQ sensors are poised to become integral to routine building operation, building science, and environmental health research.

Parkinson, Thomas↗

DOE OSTI2020

Integrating field observations and process-based modeling to predict watershed water quality under environmental perturbations

Watersheds play a critical role in supplying water resources needed for human use and ecosystem health. Understanding and predicting how, when, and where changes in the quantity and quality of water resources occur under different environmental stresses including extreme events is crucial for sustainable management of water resources under a changing environment. However, few studies have attempted to quantify or identify the factors and process interactions controlling the impact of extreme events across water-shed systems. Only few large-scale studies include coordinated monitoring and modeling efforts, which limits our ability to assess the large-scale impact of extreme events on water supply and quality. Methods are lacking to propagate uncertainty in process understanding through an integrated hydro-biogeochemical model framework and evaluate its importance, thus failing to take full advantage of the information potentially available through transformative advances in characterization technologies from high-resolution mass spectrometry to airborne and satellite-based remote sensing. There are consequent risks to our nations water security and to human and ecosystem health that may become exacerbated with the increasing frequency of extreme events that is projected for the coming decades. This paper reviews the current status of watershed science for both water quantity and quality and identifies critical gaps in our current knowledge and modeling capability in addressing the emergent needs in predicting watershed hydrologic and biogeochemical responses (i.e., water quantity and quality) under natural and anthropogenic perturbations. We highlight the need to (1) understand how environmental perturbations including extreme events like floods and droughts propagate through watershed systems and assess their short- and long-term impacts on watershed biogeochemistry, water quality and their recovery pathways; (2) develop and improve a watershed water quality model that reflects the state of scientific understanding gained from observations; and (3) construct a data-model fusion system for watershed characterization, process identification, and mechanistic model parameterization. A large base of modeling, monitoring and data capabilities have been built by various federal government agencies given the relevance of water to their critical missions. An emerging need is to build an integrated national capability for watershed water availability and quality that can address water-related missions across multiple federal agencies.

13 HYDRO ENERGY↗

DOE OSTI2025

Runaway electron-induced plasma facing component damagein tokamaks

This Roadmap article addresses the critical and multifaceted challenge of plasma facing component (PFC) damage caused by runaway electrons (REs) in tokamaks, a phenomenon that poses a significant threat to the viability and longevity of future fusion reactors such as ITER and DEMO. The dramatically increased RE production expected in future high-current tokamaks makes it very difficult to avoid or mitigate REs in such devices when a plasma discharge terminates abnormally. Preventing damage from the intense localised heat loads they can cause requires a holistic approach that considers plasma, REs and PFC damage. Despite decades of progress in understanding the physics of REs and the thermomechanical response of PFCs separately, their complex interplay remains poorly understood. This document aims to initiate a coordinated, interdisciplinary approach to bridge this gap by reviewing experimental evidence, advancing diagnostic capabilities, and improving modelling tools across different scales, dimensionalities, and fidelities. Key topics include RE beam formation and transport, damage mechanisms in both brittle and metallic PFCs, and observed effects in major facilities such as JET, DIII-D, WEST and EAST. The Roadmap emphasises the urgency of predictive, high-fidelity modelling validated against well-diagnosed controlled experiments, particularly in the light of recent changes in ITER’s wall material strategy and the growing importance of private sector fusion initiatives. Each section of the Roadmap article is written to provide a concise overview of one area of this multidisciplinary subject, with an assessment of the status, a look at current and future challenges, and a brief summary. The ultimate goal of this initiative is to guide future mitigation strategies and design resilient components that can withstand the intense localised loads imposed by REs, thus ensuring the safe and sustainable operation of the next generation of fusion power plants.

Ratynskaia, Svetlana [KTH Royal Inst. of Technolog↗

DOE OSTI2016

Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from DFT + U + J calculations

In this work, we employ the fully anisotropic DFT+U+J approach with the PBEsol functional to investigate ground-state magnetic and electronic properties of bulk binary manganese oxides: MnO, Mn 3 O 4 , α-Mn 2 O 3 , and β-MnO 2 , in order of increasing Mn valence. The computed crystal structures, noncollinear magnetic ground states, and corresponding electronic structures are in good agreement with the experimental data and hybrid functional calculations available in the literature. We take into account the nonlinear core-valence interaction in our Mn pseudopotential designed by ourselves, as it has been proven to be important for transition-metal systems. Although the Hubbard U term is capable by itself of opening a band gap, the explicitly defined exchange parameter J plays an important role in improving the detailed electronic and noncollinear magnetic structure profiles. Appropriate band gaps are obtained with U values smaller than those used in previously reported calculations. Our results suggest that pseudopotential design together with DFT+U+J enables the acquisition of accurate properties of complex magnetic systems using a nonhybrid density functional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

In situ high-temperature X-ray diffraction study of Sc-doped titanium oxide nanocrystallites

Titanium dioxide is an inexpensive wide-gap highly ionic semiconductor with striking photocatalytic capabilities in several heterogeneous photoredox reactions. A small crystal size is desirable to maximize the surface area, since photocatalytic reactions occur at the surface of a photocatalyst. Presented in this work are the synthesis and microstructural characterization of 4 at.% Sc-doped TiO 2 (4SDT) prepared by water-based co-precipitation. The crystal structure of 4SDT was examined via in situ high-temperature powder X-ray diffraction experiments from 25 to 1200°C. Rietveld analysis revealed single-phase anatase up to 875°C, while at 900°C the anatase-to-rutile phase transformation occurred and at higher temperatures additional reflections of Sc-rich phases (Sc 2 TiO 5 from 975°C and Ti 3 Sc 4 O 12 or Sc 2 O 3 at 1200°C) were observed. Debye function analysis (DFA) was applied to model the total scattering pattern directly in reciprocal space, allowing the reconstruction of Ti vacancies. Both Rietveld and DFA methods were applied to estimate the nanocrystallite size and shape with consistent growth in crystallite size with temperature: an ellipsoid shape with equatorial ~4.7 nm / axial (001) ~6.9 nm at 25°C to equatorial ~27.9 nm / axial (001) ~39.6 nm at 900°C refined by Rietveld analysis, versus a cylinder shape with D a , b = 4.3 nm and size dispersion σ ab = 1.5 nm, L c = 4.9 nm and σ c = 2.3 nm at 25°C to D a , b = 21.4 nm, σ ab = 8.3 nm, L c = 23.9 and σ c = 10.9 nm at 900°C estimated by DFA. The microstructural changes obtained by Rietveld and DFA methods were supported by high-resolution transmission electron microscopy image analysis, as well as by the less direct nitrogen sorption techniques that provide information on the size of non-agglomerated and dense particles. The Ti site-occupancy factor showed a linear increase from 0.6–0.8 at 25°C to unity at 900°C for anatase, and from ~0.7 at 900°C to unity at 1200°C for rutile, via Rietveld analysis and DFA.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Parallel I/O Evaluation Techniques and Emerging HPC Workloads: A Perspective

Emerging workloads such as artificial intelligence, big data analytics and complex multi-step workflows alongside future exascale applications are anticipated future HPC workloads, which will result in a more diverse I/O system workload and even less predictable I/O behavior and access patterns. Along with the ever increasing gap between the compute and storage performance capabilities, the in-depth understanding of extreme-scale I/O behavior and the I/O performance modeling and prediction are essential tools of the large-scale I/O evaluation process for addressing the needs of extreme-scale hybrid workloads. In this survey article, we focus on the state-of-the-art of the I/O behavior and performance analysis process for HPC systems in a 5-year time window and identify future research challenges.

Neuwirth, Sarah↗

DOE OSTI2021

Fatigue-Like Behavior of Silver Metallization Gridlines and Proposed Damage Mechanics Model

In this work, we present a novel method to evaluate the fracture and fatigue-like behavior of crystalline silicon PV cell metallization. Initial results demonstrate that silver metal gridlines are capable of bridging a ~10–20 µm gap prior to becoming electrically open and do demonstrate fatigue-like behavior under cyclic straining conditions. This later phenomenon was well fit with a traditional power law equation for high cycle fatigue and enabled the development of a damage mechanics model for gridline failure.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2019

Fission Product Volatility and Off-Gas Systems for Molten Salt Reactors

The overall objective of the Department of Energy investigation into off-gas technology for molten salt reactors (MSR)s is to develop a list of functional requirements for an effective and reliable system. In collaboration with other elements of the Advanced Reactor Campaign ( denoted in italics ), the off-gas work package will address the following questions: 1. What is the composition of the gas stream going to the off-gas system ( chemistry and source term work package )? 2. What is the function of each off-gas treatment component, and how do they work? How efficient are they at removing or delaying fission and activation products? 3. What are the maintenance requirements of the off-gas system? 4. Is the system able to effectively detect and respond to off-normal events ( off-gas, source term, and simulation work packages )? 5. What measurement capabilities are possible now? What are the gaps? The objective of the off-gas project in fiscal year 2019 was to address the second, fourth, and fifth questions above. Thus, project has proceeded along two fronts: one focused on scrubber development at Oak Ridge National Laboratory and the other focused on spectroscopic detection of simulant fission product iodine at Pacific Northwest National Laboratory. A molten hydroxide scrubber was proposed for removal of both acidic gases, entrained mists, and particulates from a sparged molten salt off-gas. Hydroxide solutions are well known for their scrubbing ability and have been used in the off-gas systems of salt processing facilities. For the current project, a NaOH–KOH eutectic is being evaluated as a gettering medium. A laboratory-scale prototype glass scrubber was designed and built for the removal of aerosol simulants. The glass allows visualization of the scrubber operation, which is important for designing the stainless-steel housing for the NaOH–KOH eutectic. In parallel, Pacific Northwest National Laboratory has been developing optical sensors for detecting fission products and aerosol or mist species that could be entrained in the off-gas flow of an MSR. Efforts include Raman spectroscopy to identify and quantify iodine species such as I2 and ICl and laser-induced breakdown spectroscopy and laser-induced fluorescence for mists. Next year, these optical methods will be added to the hydroxide scrubber instrumentation to determine its effectiveness against airborne vapors and mists of concern.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Acquire and Test IDAES Framework Components

The cooperation under the Grid Modernization Initiative and the Applied Energy Tri-Laboratory umbrellas requires mutual understanding of capabilities and a common effort to identify gaps existing in the available computational modeling and analysis tools. In this work, we report acquisition and testing of the National Energy Technology Laboratory’s Institute for the Design of Advanced Energy Systems (IDAES) framework, particularly including both electric power systems production cost model simulator Prescient as well as system optimization IDAES itself. Further, we consider the methods in which developments in Prescient and IDAES for grid-energy simulation and optimization may be included in the Framework for Optimization of ResourCes and Economics (FORCE) ecosystem that has been under collaborative development by Idaho National Laboratory, Argonne National Laboratory, and Oak Ridge National Laboratory. We propose two integration methods to introduce Prescient and IDAES into existing FORCE automated workflows. One integration involves using Prescient as a market reduced-order model and IDAES models similar to how existing Modelica models are used. The other integration involves wrapping the Prescient-IDAES dispatch optimization process with the stochastic capacity optimization workflow in FORCE.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Transforming Aeration Energy in Water Resource Recovery Facilities (WRRFs) through Suboxic Nitrogen Removal (Final Report)

The objective of this project was to advance two key technological components—aeration control strategies and process design methodologies—to support the development and broader adoption of suboxic biological nitrogen removal (SBNR). The project focused on achieving the following three goals: • Enhance Model Predictive Control (MPC) Technology: Advance the DO/Nmaster MPC platform from its initial 2018 pilot deployment at the Chico Water Resource Recovery Facility in California to full-scale integration. This included partnering with a blower technology commercialization partner and incorporating machine learning (ML) capabilities to enable nationwide deployment. • Bridge Knowledge Gaps in SBNR Process Design: Address fundamental gaps in SBNR process understanding through controlled pilot-scale testing at a dedicated pilot facility. These efforts supported the development of robust kinetic models to inform reliable SBNR control, operational strategies, and design frameworks. • Demonstrate Full-Scale Implementation of Low DO/SBNR with ML: Transition low dissolved oxygen (DO)/SBNR coupled with ML from pilot-scale trials to full-scale demonstration in flow-through biological nutrient removal (BNR) systems, with the goal of enabling scalable, nationwide adoption in activated sludge treatment processes. The project included demonstration of SBNR at the pilot scale as performed by Hampton Roads Sanitation District (HRSD) and at the full-scale as performed by the Los Angeles County Sanitation Districts' (LACSD) Pomona Water Reclamation Plant (POWRP).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Long-term hydro-economic analysis tool for evaluating global groundwater cost and supply: Superwell v1.1

Abstract. Groundwater plays a key role in meeting water demands, supplying over 40 % of irrigation water globally, with this role likely to grow as water demands and surface water variability increase. A better understanding of the future role of groundwater in meeting sectoral demands requires an integrated hydro-economic evaluation of its cost and availability. Yet substantial gaps remain in our knowledge and modeling capabilities related to groundwater availability, recharge, feasible locations for extraction, extractable volumes, and associated extraction costs, which are essential for large-scale analyses of integrated human–water system scenarios, particularly at the global scale. To address these needs, we developed Superwell, a physics-based groundwater extraction and cost accounting model that operates at sub-annual temporal and at the coarsest 0.5° (≈50 km × 50 km) gridded spatial resolution with global coverage. The model produces location-specific groundwater supply–cost curves that provide the levelized cost to access different quantities of available groundwater. The inputs to Superwell include recent high-resolution hydrogeologic datasets of permeability, porosity, aquifer thickness, depth to water table, recharge, and hydrogeological complexity zones. It also accounts for well capital and maintenance costs, as well as the energy costs required to lift water to the surface. The model employs a Theis-based scheme coupled with an amortization-based cost accounting formulation to simulate groundwater extraction and quantify the cost of groundwater pumping. The result is a spatiotemporally flexible, physically realistic, economics-based model that produces groundwater supply–cost curves. We show examples of these supply–cost curves and the insights that can be derived from them across a set of scenarios designed to explore model outcomes. The supply–cost curves produced by the model show that most (90 %) nonrenewable groundwater in storage globally is extractable at costs lower than USD 0.57 m−3, while half of the volume remains extractable at under USD 0.108 m−3. The global unit cost is estimated to range from a minimum of USD 0.004 m−3 to a maximum of USD 3.971 m−3. We also demonstrate and discuss examples of how these cost curves could be used by linking Superwell's outputs with other models to explore coupled human–environmental system challenges, such as water resources planning and management, or broader analyses of multisectoral feedbacks.

Global Change Analysis Model (GCAM)↗