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DOE OSTI2024

In situ Synchrotron X‐ray Metrology Boosted by Automated Data Analysis for Real‐time Monitoring of Cathode Calcination

Abstract Synchrotron X‐ray‐based in situ metrology is advantageous for monitoring the synthesis of battery materials, offering high throughput, high spatial and temporal resolution, and chemical sensitivity. However, the rapid generation of massive data poses a challenge to on‐site, on‐the‐fly analysis needed for real‐time process monitoring. Here, a weighted lagged cross‐correlation (WLCC) similarity approach is presented for automated data analysis, which merges with in situ synchrotron X‐ray diffraction metrology to monitor the calcination process of the archetypal nickel‐based cathode, LiNiO 2 . The WLCC approach, incorporating variables that account for peak shifts and width changes associated with structural transformations, enables rapid extraction of phase progression within 10 seconds from tens of diffraction patterns. Details are captured, from initial precursors to intermediates and the final layered LiNiO 2 , providing information for agile on‐site adjustments during experiments and complementing post hoc diffraction analysis by offering insights into early‐stage phase nucleation and growth. Expanding this data‐powered platform paves the way for real time calcination process monitoring and control, which is pivotal to quality control in battery cathode manufacturing.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Laser-Induced Enhancement of Acoustic Mode Quality Factor Revealed by Correlated Single-Particle Optical and Electron Microscopy

Acoustic modes in plasmonic nanostructures provide fundamental insights into their optomechanical behavior at the nanoscale, enabling emerging applications in plasmon-enhanced optomechanics, ultrasensitive sensing, and nanoscale energy transduction. Here we explore the modulation of acoustic phonon dynamics in lithographically fabricated gold nanodisks via laser-induced photothermal annealing. Using a correlated approach that utilizes both single-particle transient extinction spectroscopy and advanced electron microscopy, we directly link nanoscale structural transformations to changes in mechanical properties as probed through the coherence of the excited acoustic modes. Specifically, ultrafast pump–probe microscopy reveals an enhancement in the acoustic mode quality factor of annealed gold nanodisks, indicative of reduced damping and improved vibrational coherence. Structural characterization via scanning electron microscopy and electron backscatter diffraction confirms that photoinduced annealing results in smoother surface morphology and overall enhanced crystallinity. The improved crystalline order reduces defect and crystal boundary scattering, which we suggest as the reason underlying the lower quality factor before annealing. Furthermore, these findings demonstrate that targeted structural engineering at the nanoscale offers a powerful strategy for optimizing the optomechanical performance of plasmonic nanostructures, with broad implications for the design of next-generation nanophotonic and optomechanical systems.

Annealing (metallurgy)↗

DOE OSTI2026

Milliwatt-level UV generation using sidewall poled lithium niobate

Integrated coherent sources of ultra-violet (UV) light are essential for a wide range of applications, from ion-based quantum computing and optical clocks to gas sensing and microscopy. Recently, approaches that use frequency upconversion have received considerable attention. Among these, the integrated thin-film lithium niobate (TFLN) photonic platform shows particular promise. However, to date, the high propagation losses and lack of reliable techniques for consistent poling of cm-long waveguides with small poling periods have impeded progress. Here, we present a sidewall poled lithium niobate (SPLN) waveguide approach that overcomes these obstacles and results in a two-orders-of-magnitude increase in generated UV power. We demonstrate SPLN waveguides featuring record-low propagation losses of 2.3 dB/cm, complete domain inversion across the waveguide cross-section, and an optimum 50% duty cycle, resulting in a record-high normalized conversion efficiency of 5050%W$^{−1}$cm$^{−2}$, and 4.2 mW of generated on-chip power at 390 nm wavelength. This advancement makes the TFLN platform a viable option for high-quality on-chip UV generation, benefiting emerging applications.

Franken, C. A.A. [Harvard U.; Twente U., Enschede]↗

DOE OSTI2023

Improving AlphaFold2-based protein tertiary structure prediction with MULTICOM in CASP15

Since the 14th Critical Assessment of Techniques for Protein Structure Prediction (CASP14), AlphaFold2 has become the standard method for protein tertiary structure prediction. One remaining challenge is to further improve its prediction. We developed a new version of the MULTICOM system to sample diverse multiple sequence alignments (MSAs) and structural templates to improve the input for AlphaFold2 to generate structural models. The models are then ranked by both the pairwise model similarity and AlphaFold2 self-reported model quality score. The top ranked models are refined by a novel structure alignment-based refinement method powered by Foldseek. Moreover, for a monomer target that is a subunit of a protein assembly (complex), MULTICOM integrates tertiary and quaternary structure predictions to account for tertiary structural changes induced by protein-protein interaction. The system participated in the tertiary structure prediction in 2022 CASP15 experiment. Our server predictor MULTICOM_refine ranked 3rd among 47 CASP15 server predictors and our human predictor MULTICOM ranked 7th among all 132 human and server predictors. The average GDT-TS score and TM-score of the first structural models that MULTICOM_refine predicted for 94 CASP15 domains are ~0.80 and ~0.92, 9.6% and 8.2% higher than ~0.73 and 0.85 of the standard AlphaFold2 predictor respectively.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Modeling batch melting: Roles of heat transfer and reaction kinetics

Development of mathematical models of heat and mass transfer in glass-melting furnaces began in the 1970s and progressed rapidly with advances in sophisticated experimental/numerical techniques and increasing computational power. Today, practically all newly built or rebuilt furnaces are optimized with these models to meet stringent quality requirements, reduce the unit costs of manufacturing, or control emissions. One remaining hurdle is to model the batch-to-glass conversion accurately enough to reliably assess the glass production rate. This article summarizes two key aspects of the batch-conversion modeling—the heat transfer and the kinetics of conversion—and reviews the current state-of-the-art approaches to simulating them. We critically examine the advantages of the commonly used heat transfer approach, but also explain that its predictive capabilities are significantly restricted by the dependence of batch thermal properties on the time-temperature history. We argue that kinetic approaches to the batch-conversion modeling would offer a significant improvement when coupled with the heat transfer approach. Finally, we summarize key areas requiring further research on the way toward a realistic model of the batch blanket.

Pokorny, Richard↗

DOE OSTI2021

Single-shot measurement of the nonlinear refractive index of air at 92 µm with a picosecond terawatt CO 2 laser

We developed a simple, accurate single-shot method to determine the nonlinear refractive index of air by measuring the evolution of the spatial shape of a laser beam propagating through the atmosphere. A distinctive feature of this new method, which relies on a modified Fresnel propagation model for data analysis, is the use of a hard aperture for producing a welldefined, high-quality beam from a comparatively nonuniform quasi-flat-top beam which is typical for highpeak-power lasers. The nonlinear refractive index of air for a very short (2 ps) long-wave infrared (LWIR) laser pulse was measured for the first time, yielding n 2 = 3.0 × 10 -23 m 2 /W at 9.2 µm. This result is 40% lower than a corresponding measurement with longer (200 ps) LWIR pulses at a similar wavelength.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

The Silencing of U.S. Campuses Following the COVID-19 Response: Evaluating Root Mean Square Seismic Amplitudes Using Power Spectral Density Data

In response to the COVID-19 global pandemic, many populated and active regions have become deserted and show significant reductions in their background seismicity, especially campuses across the United States (U.S.). Seismic sensors located in the vicinity of or within U.S. campuses show that anthropogenic seismic noise remains elevated during the ordinary, nonpandemic, academic year, only subduing during periods of recess (e.g., winter break). Here, we use power spectral density (PSD) data computed by the Incorporated Research Institutions for Seismology Data Management Center for quality assessment to calculate root mean square (rms) amplitude and analyze the effects of the COVID-19 school closures. We processed and analyzed PSD data for 46 seismic stations located within 50 m of a U.S. university or college. Results show that 42 campus stations show an overall rms drop following a statewide school closure.

58 GEOSCIENCES↗

DOE OSTI2026

A Framework for Building Security into the Design Process

This report presents guidance to support the implementation of security objectives during the design process for nuclear facilities using an organization’s quality management system. The guidance in this document is intended for design vendors and operators of nuclear power facilities. Additionally, this guidance document can be beneficial to regulatory bodies, industry partners, customers, and other stakeholders within the nuclear power market. This report aims to ensure security consequences are identified before designs are completed, which may lead to reduced costs and higher security effectiveness and efficiency.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

A Framework for Building Security into the Design Process

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

CyanoCyc cyanobacterial web portal

CyanoCyc is a web portal that integrates an exceptionally rich database collection of information about cyanobacterial genomes with an extensive suite of bioinformatics tools. It was developed to address the needs of the cyanobacterial research and biotechnology communities. The 277 annotated cyanobacterial genomes currently in CyanoCyc are supplemented with computational inferences including predicted metabolic pathways, operons, protein complexes, and orthologs; and with data imported from external databases, such as protein features and Gene Ontology (GO) terms imported from UniProt. Five of the genome databases have undergone manual curation with input from more than a dozen cyanobacteria experts to correct errors and integrate information from more than 1,765 published articles. CyanoCyc has bioinformatics tools that encompass genome, metabolic pathway and regulatory informatics; omics data analysis; and comparative analyses, including visualizations of multiple genomes aligned at orthologous genes, and comparisons of metabolic networks for multiple organisms. CyanoCyc is a high-quality, reliable knowledgebase that accelerates scientists’ work by enabling users to quickly find accurate information using its powerful set of search tools, to understand gene function through expert mini-reviews with citations, to acquire information quickly using its interactive visualization tools, and to inform better decision-making for fundamental and applied research.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Probing Non-Equilibrium Pair-Breaking and Quasiparticle Dynamics in Nb Superconducting Resonators Under Magnetic Fields

We conducted a comprehensive study of the non-equilibrium dynamics of Cooper pair breaking, quasiparticle (QP) generation, and relaxation in niobium (Nb) cut from superconducting radio-frequency (SRF) cavities, as well as various Nb resonator films from transmon qubits. Using ultrafast pump–probe spectroscopy, we were able to isolate the superconducting coherence and pair-breaking responses. Our results reveal both similarities and notable differences in the temperature- and magnetic-field-dependent dynamics of the SRF cavity and thin-film resonator samples. Moreover, femtosecond-resolved QP generation and relaxation under an applied magnetic field reveals a clear correlation between non-equilibrium QPs and the quality factor of resonators fabricated by using different deposition methods, such as DC sputtering and high-power impulse magnetron sputtering. These findings highlight the pivotal influence of fabrication techniques on the coherence and performance of Nb-based quantum devices, which are vital for applications in superconducting qubits and high-energy superconducting radio-frequency applications.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

A Sustainable Wind–Biogas Hybrid System for Remote Areas in Jordan: A Case Study of Mobile Hospital for a Zaatari Syrian Refugee Camp

Access to reliable and sustainable energy in remote areas remains a pressing global challenge, significantly affecting economic development and the quality of life. This study focuses on the implementation of fully off-grid wind–biogas hybrid power systems to address this issue, with a focus on remote healthcare camp facilities. This paper investigates the performance of a hybrid renewable energy system within the context of one of Jordan’s northern remote areas, the Zaatari Syrian Refugee Camp, assessing its efficiency and environmental impact by taking the Zaatari hospital as the case study. Simulations were conducted to evaluate system components, including wind turbines, biogas generators, and diesel generators. A comprehensive evaluation was conducted, encompassing both the operational efficiency of the system and its impact on the environment. This study also considered various scenarios (SC#), including grid availability and autonomy levels, to optimize system configurations. The techno-economic assessment employed the levelized cost of energy (LCOE) as a key performance indicator, and sensitivity analyses explored the impact of diesel costs and wind power fluctuations on the system. Additionally, environmental assessment was conducted to evaluate the environmental effects of hybrid systems, with a specific focus on reducing greenhouse gas emissions. This investigation involved an examination of emissions in three different scenarios. The results indicate that the lowest LCOE that could be achieved was 0.0734 USD/kWh in SC#1 with 72.42% autonomy, whereas achieving 100% autonomy increased the LCOE to 0.1756 USD/kWh. Additionally, the results reveal that in scenarios SC#2 and SC#3, which have a higher proportion of diesel generator usage, there were elevated levels of NO x and CO 2 emissions. Conversely, in SC#1, which lacks diesel generators, emissions were notably lower. The proposed hybrid system demonstrates its potential to provide a reliable energy supply to healthcare facilities in remote regions, emphasizing both economic feasibility and environmental benefits. These findings contribute to informed decision making for sustainable energy solutions in similar contexts, promoting healthcare accessibility and environmental sustainability.

09 BIOMASS FUELS↗

NASA NTRS1974

Space Shuttle food galley design concept

A food galley has been designed for the crew compartment of the NASA Space Shuttle Orbiter. The rationale for the definition of this design was based upon assignment of priorities to each functional element of the total food system. Principle priority categories were assigned in the following order: food quality, nutrition, food packaging, menu acceptance, meal preparation efficiency, total system weight, total system volume, and total power requirements. Hence, the galley was designed using an 'inside-out' approach which first considered the food and related biological functions and subsequently proceeded 'outward' from the food to encompass supporting hardware. The resulting galley is an optimal design incorporating appropriate priorities for trade-offs between biological and engineering constraints. This design approach is offered as a model for the design of life support systems.

Heidelbaugh, N. D.↗

NASA NTRS1977

Induced charging of shuttle orbiter by high electron-beam currents

Emission of high-current electron beams that was proposed for some Spacelab payloads required substantial return currents to the orbiter skin in order to neutralize the beam charge. Since the outer skin of the vehicle was covered with approximately 1200 sq m of thermal insulation which has the dielectric quality of air and an electrical conductivity that was estimated by NASA at 10 to the -9 power to 10 to the -10 power mhos/m, considerable transient charging and local potential differences were anticipated across the insulation. The theory for induced charging of spacecraft due to operation of electron guns was only developed for spherical metal vehicles and constant emission currents, which were not directly applicable to the orbiter situation. Field-aligned collection of electron return current from the ambient ionosphere at orbiter altitudes provides up to approximately 150 mA on the conducting surfaces and approximately 2.4 A on the dielectric thermal insulation. Local ionization of the neutral atmosphere by energetic electron bombardment or electrical breakdown may provide somewhat more return current.

Liemohn, H. B.↗

NASA NTRS1978

Electrets used to measure exhaust cloud effluents from Solid Rocket Motor (SRM) during demonstration model (DM-2) static test firing

Electrets were compared with fixed flow samplers during static test firing. The measurement of the rocket exhaust effluents by samplers and electrets indicated that the Solid Rocket Motor had no significant effect on the air quality in the area sampled. The results show that the electrets (a passive device which needs no power) can be used effectively alongside existing measuring devices (which need power). By placing electrets in areas where no power is available, measurements may be obtained. Consequently, it is a valuable complementary instrument in measuring rocket exhaust effluents in areas where other measuring devices may not be able to assess the contaminants.

Susko, M.↗

NASA NTRS1981

Design, development, and field demonstration of a remotely deployable water quality monitoring system

A prototype water quality monitoring system is described which offers almost continuous in situ monitoring. The two-man portable system features: (1) a microprocessor controlled central processing unit which allows preprogrammed sampling schedules and reprogramming in situ; (2) a subsurface unit for multiple depth capability and security from vandalism; (3) an acoustic data link for communications between the subsurface unit and the surface control unit; (4) eight water quality parameter sensors; (5) a nonvolatile magnetic bubble memory which prevents data loss in the event of power interruption; (6) a rechargeable power supply sufficient for 2 weeks of unattended operation; (7) a water sampler which can collect samples for laboratory analysis; (8) data output in direct engineering units on printed tape or through a computer compatible link; (9) internal electronic calibration eliminating external sensor adjustment; and (10) acoustic location and recovery systems. Data obtained in Saginaw Bay, Lake Huron are tabulated.

Wallace, J. W.↗

NASA NTRS1988

Development of an expert planning system for OSSA

This paper presents concepts related to preliminary work for the development of an expert planning system for NASA's Office for Space Science and Applications (OSSA). The expert system will function as a planner's decision aid in preparing mission plans encompassing sets of proposed OSSA space science initiatives. These plans in turn will be checked against budgetary and technical constraints and tested for constraint violations. Appropriate advice will be generated by the system for making modifications to the plans to bring them in line with the constraints. The OSSA Planning Expert System (OPES) has been designed to function as an integral part of the OSSA mission planning process. It will be able to suggest a best plan, be able to accept and check a user-suggested strawman plan, and should provide a quick response to user request and actions. OPES will be written in the C programming language and have a transparent user interface running under Windows 386 on a Compaq 386/20 machine. The system's sorted knowledge and inference procedures will model the expertise of human planners familiar with the OSSA planning domain. Given mission priorities and budget guidelines, the system first sets the launch dates for each mission. It will check to make sure that planetary launch windows and precursor mission relationships are not violated. Additional levels of constraints will then be considered, checking such things as the availability of a suitable launch vehicle, total mission launch mass required vs. the identified launch mass capability, and the total power required by the payload at its destination vs. the actual power available. System output will be in the form of Gantt charts, spreadsheet hardcopy, and other presentation quality materials detailing the resulting OSSA mission plan.

Groundwater, B.↗

NASA NTRS1990

Surface radiation observations for October 27-28, 1986 during the Wisconsin FIRE/SRB experiment

A portion of both the shortwave and longwave surface radiation data is presented which was measured during the combined FIRE (First ISCCP Regional Experiment) and SRB (Surface Radiation Budget) experiments conducted in central Wisconsin from October 14 to November 2, 1988. The time periods from which high quality measurement values were obtained are summarized. Data gaps exist because of either equipment malfunctions or electrical power failures. Intercomparison of pre-experiment measurements by the various organizations involved suggests that all stations are accurate (relative to each other) to within about 10 W/m(sup -2) on a 24-hour daily average basis. Most of the instruments were calibrated by the National Radiation Centers in either the U.S. (National Oceanic and Atmospheric Administration) or Canada (Atmospheric Environment Service). October 27 and 28, 1986 were selected for detailed case study because a large amount of cirrus clouds existed over the experiment region on those days. Downwelled irradiance values are shown at each surface station at the time of afternoon NOAA-9 overpasses. Values shown are 10-minute averages centered about each overpass time, but minute-average data are available.

Whitlock, C. H.↗