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DOE OSTI2022

Typological representation of the offshore oceanographic environment along the Alaskan North Slope

Erosion and flooding impacts to Arctic coastal environments are intensifying with nearshore oceanographic conditions acting as a key environmental driver. Robust and comprehensive assessment of the nearshore oceanographic conditions require knowledge of the following boundary conditions: incident wave energy, water level, incident wind energy, ocean temperature and salinity, bathymetry, and shoreline orientation. The number of offshore oceanographic boundary conditions can be large, requiring a significant computational investment to reproduce nearshore conditions. This present study develops location-independent typologies to reduce the number of boundary conditions needed to assess nearshore oceanographic environments in both a Historical (2007–2019) and Future (2020–2040) timespan along the Alaskan North Slope. We used WAVEWATCH III® and Delft3D Flexible Mesh model output from six oceanographic sites located along a constant ~50 m bathymetric line spanning the Chukchi to Beaufort Seas. K-means clustering was applied to the energy-weighted joint-probability distribution of significant wave height (H s ) and peak period (T p ). Distributions of wave and wind direction, wind speed, and water level associated with location-independent centroids were assigned single values to describe a reduced order, typological rendition of offshore oceanographic conditions. Reanalysis data (e.g., ASRv2, ERA5, and GOFS) grounded the historical simulations while projected conditions were obtained from downscaled GFDL-CM3 forced under RCP8.5 conditions. Location-dependence for each site is established through the occurrence joint-probability distribution in the form of unique scaling factors representing the fraction of time that the typology would occupy over a representative year. As anticipated, these typologies show increasingly energetic ocean conditions in the future. They also enable computationally efficient simulation of the nearshore oceanographic environment along the North Slope of Alaska for better characterization of coastal processes (e.g., erosion, flooding, or sediment transport).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Probabilistic inference of the structure and orbit of Milky Way satellites with semi-analytic modelling

Semi-analytic modelling furnishes an efficient avenue for characterizing dark matter haloes associated with satellites of Milky Way-like systems, as it easily accounts for uncertainties arising from halo-to-halo variance, the orbital disruption of satellites, baryonic feedback, and the stellar-to-halo mass (SMHM) relation. We use the SatGen semi-analytic satellite generator, which incorporates both empirical models of the galaxy–halo connection as well as analytic prescriptions for the orbital evolution of these satellites after accretion onto a host to create large samples of Milky Way-like systems and their satellites. By selecting satellites in the sample that match observed properties of a particular dwarf galaxy, we can infer arbitrary properties of the satellite galaxy within the cold dark matter paradigm. For the Milky Way’s classical dwarfs, we provide inferred values (with associated uncertainties) for the maximum circular velocity v max and the radius r max at which it occurs, varying over two choices of baryonic feedback model and two prescriptions for the SMHM relation. While simple empirical scaling relations can recover the median inferred value for v max and r max , this approach provides realistic correlated uncertainties and aids interpretability. We also demonstrate how the internal properties of a satellite’s dark matter profile correlate with its orbit, and we show that it is difficult to reproduce observations of the Fornax dwarf without strong baryonic feedback. Furthermore, the technique developed in this work is flexible in its application of observational data and can leverage arbitrary information about the satellite galaxies to make inferences about their dark matter haloes and population statistics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

The persistence of large scale structures. Part I. Primordial non-Gaussianity

Abstract We develop an analysis pipeline for characterizing the topology of large scale structure and extracting cosmological constraints based on persistent homology . Persistent homology is a technique from topological data analysis that quantifies the multiscale topology of a data set, in our context unifying the contributions of clusters, filament loops, and cosmic voids to cosmological constraints. We describe how this method captures the imprint of primordial local non-Gaussianity on the late-time distribution of dark matter halos, using a set of N-body simulations as a proxy for real data analysis. For our best single statistic, running the pipeline on several cubic volumes of size 40 (Gpc/h) 3 , we detect f NL loc =10 at 97.5% confidence on ~ 85% of the volumes. Additionally wetest our ability to resolve degeneracies betweenthe topological signature of f NL loc and variation of σ 8 and argue that correctly identifying nonzero f NL loc in this case is possible via an optimal template method. Our method relies on information living at $\mathcal{O}$(10) Mpc/h, a complementary scale with respect to commonly used methods such as the scale-dependent bias in the halo/galaxy power spectrum. Therefore, while still requiring a large volume, our method does not require sampling long-wavelength modes to constrain primordial non-Gaussianity. Moreover, our statistics are interpretable: we are able to reproduce previous results in certain limits and we make new predictions for unexplored observables, such as filament loops formed by dark matter halos in a simulation box.

Astronomy & Astrophysics↗

DOE OSTI2024

Analysis of AP1000 Small-Break Loss-of-Coolant Accident Using Reactor Transient Simulator

The Westinghouse Electric Company’s Advanced Passive Reactor (AP1000) is characterized by the incorporation of passive safety systems (PSSs) designed to ensure core cooling during transient events. The assessment of PSSs requires evaluation of their performance through a combination of experiments and simulations employing various thermal-hydraulic codes. In addition, detailed evaluation of PSSs for a specific reactor system transient analysis such as loss-of-coolant-accident analysis supports understanding representative integral effects test facility development and the further evolution model development and assessment process. Developing a reactor system code is a complex and time-consuming process that requires significant engineering expertise and effort. It can take several months to even years to complete in the early stages of reactor system design and analysis. However, this process can be expedited through the use of transient simulator models for similar reactor systems, which can be used for lesson learning and training purposes. This study uses the Personal Computer Transient Analyzer (PCTRAN) code. The main advantage of PCTRAN is its ease of use and ability to run faster than real time. This study presents the results obtained for a small-break loss-of-coolant accident (SBLOCA) for two breaks using the full version (licensed) of PCTRAN. The purpose of this investigation is to evaluate the overall system behavior during the postulated SBLOCA event as well as assess the capability of the PCTRAN code to reproduce the system response during transient events. The obtained results were compared with the Westinghouse NOTRUMP system code. The PCTRAN code proved to be reliable in predicting the qualitative behavior of the system in both transient cases. As for the system response, it was found that it is contingent on the activation time of the PSSs. The differences in reactor coolant system pressure between the two codes were attributed to the critical flow model and simplification of mass and energy balance. Despite PCTRAN’s limitations, it can still provide a reasonable prediction of various reactor parameters such as pressure, mass flow rate, and void fraction during a SBLOCA scenario. It is worth noting that PCTRAN currently employs a bulk approach similar to that of the Modular Accident Analysis Program (MAAP) and MELCOR codes. However, the upcoming version of PCTRAN will include an artificial intelligence–based detection and accident prevention system, as well as different models for different reactor components. Consequently, PCTRAN has the potential to be upgraded to match the system thermal-hydraulic codes of the U.S. Nuclear Regulatory Commission and become more widely used in cybersecurity to safeguard nuclear power plants from cyberattacks.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

Vortex Structure of Head Bubble in Convective Cloud Starting Plume

Abstract A developing cumulus cloud (Cu) was modeled, and dynamic, thermodynamic, and microphysical properties of an ascending head bubble reproducing the upper part of a developing Cu were investigated. The data for analysis are taken from 10-m-resolution LES of trade wind Cu under BOMEX conditions. The detection of a rising bubble is carried out using wavelet filtering of the velocity fields and microphysical fields, while a low-frequency signal of the filtering is associated with the convective-scale structure of cloud. We substantiate and discuss the representation of the bubble as a vortex ring, and estimate the parameters of this vortex ring. The simplest Hill’s vortex was chosen as a model of a vortex ring inside cloud. Analytical approximations of the radial profiles of the vertical velocity and of conservative quantities (such as total water mixing ratio and liquid water potential temperature inside and outside the bubble) are obtained. The spatial structure of these quantities is investigated using analytical expressions. Analytical models for spatial distributions of liquid water content (LWC) and adiabatic fraction (AF) are also designed and analyzed. The results demonstrate the existence of a cloud core with high values of LWC and AF up to the height of 1800 m. The horizontally averaged value of the adiabatic fraction, calculated analytically using the Hill’s vortex concept, is evaluated as 0.39, which is the typical AF value in the upper parts of such Cu. The vertical profiles of different important quantities characterizing cloud structure are presented. The analysis performed in this study allows us to conclude that a rising vortex ring plays the dominating role in formation of the thermodynamic and microphysical structure of developing Cu. Significance Statement 1) Dynamic and thermodynamic fields of a developing cumulus cloud simulated by high-resolution LES with spectral bin microphysics are separated into convective and turbulent components by means of the wavelet technique. 2) The analysis of convective component of the cloud revealed the existence of a vortex ring at the developing stage of the cloud and evaluate its parameters. 3) The analysis performed in this study allows us to conclude that a rising vortex ring plays the important role in formation of the thermodynamic and microphysical structure of developing Cu. 4) The study provides a novel insight into the cloud–environment interaction. 5) The approximating equations describing the vortex ring can be usefully applied for developing new schemes of convective parameterization.

Meteorology & Atmospheric Sciences↗

DOE OSTI2024

High performance power handling in the absence of an H-mode edge in negative triangularity DIII-D plasmas

Abstract Experiments performed during strongly-shaped high-power diverted negative triangularity (NT) experiments in DIII-D achieved detached divertor conditions and a transient-free edge, showcasing the potential for application of NT to a core-edge integrated reactor-like scenario and providing the first characterization of the parametric dependencies for detachment onset. Detached divertor conditions will be required in future devices to mitigate divertor heat fluxes. Access to dissipative divertor conditions was investigated via an increase in upstream density. Detachment onset at the outer strike point was achieved with H-mode level confinement H 98 − y 2 ∼ 1 and reactor-relevant normalized pressures β N ∼ 2 . Confinement degradation was observed with deeper detachment, associated with the loss of an electron temperature pedestal. Differences in geometry, radial transport, impact of cross field drifts are discussed to explain differences in access to detachment in NT discharges. Higher normalized densities, with respect to equivalent discharges in positive triangularity, were necessary to achieve detachment, partially explained by the shorter parallel connection length to the targets. The effect of cross-field particle drifts ( E × B , B × ∇ B ) on access to detachment was demonstrated by the lower upstream density needed to access detachment with ion B × ∇ B drift directed outside of the active divertor (Greenwald fraction f Gw ∼ 0.9–1.0 vs f Gw ∼ 1.3). The upstream density at detachment onset was observed to increase linearly with plasma current with ion B × ∇ B drift into the divertor, consistent with the observed narrowing of the scrape-off layer heat flux width λ q . Edge fluid simulations capture separatrix densities needed to achieve detachment in NT plasma and their dependence on drift direction. The ability to reproduce detachment dynamics in NT plasma increases the confidence in future design studies for NT divertors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

COMPUTATIONAL MODELING OF IGNITION AND PREMIXED FLAME PROPAGATION INITIATED BY A PRE-CHAMBER TURBULENT JET

Addressing the pressing need for reduced carbon emissions, Turbulent Jet Ignition (TJI) emerges as a promising technology for ultra-lean combustion, offering enhanced thermal efficiencies and minimized cyclic variability in spark-ignited engines. To facilitate rapid testing and integration of this technology, a robust computational modeling framework is crucial. This study delves into the predictive capabilities of computational models for main-chamber ignition and premixed flame propagation using a single-cycle TJI rig measured by Biswas et al. (Applied Thermal Engineering, vol 106, 2016). Employing an open-source compressible flow simulation solver with Large Eddy Simulation (LES) for turbulence modeling, the investigation integrates the conventional Laminar Finite Rate Chemistry (LFRC) model alongside the transported Probability Density Method (PDF) for turbulence-chemistry interaction. A fully-consistent Eulerian Monte-Carlo Fields (EMCF) method is utilized to approximate the transported PDF, while Interaction by Exchange with Mean is employed to close micro-mixing terms in stochastic differential equations. A reduced chemical reaction mechanism with 21 species and 84 reactions (DRM-19) is used for solving chemical kinetics, and a double Gaussian energy deposition model is used to approximate the spark ignition in the pre-chamber. An unstructured O-grid mesh with 0.3 million cells in the prechamber and 1 million cells in the main chamber is employed. Results are divided into two phases: pre-chamber initialization and full TJI simulations. Validation of the predicted pre-chamber flame propagation and the lean ignition in the main-chamber is carried out by using available experimental data. Under quiescent conditions, both the LFRC and transported PDF methods largely underestimate the flame speed and subsequent pressure growth in the pre-chamber. A linear momentum forcing technique is applied to investigate the impact of initial turbulence in the pre-chamber, demonstrating a notable influence on flame propagation. Fine-tuning of the forcing coefficient reproduces the sudden pressure growth observed in the experiment. The experimentally validated pre-chamber simulation serves as the initial condition for the full TJI simulations. It is found that the LFRC model fails to predict lean-ignition in the main-chamber, resulting in a misfiring event. Incorporation of turbulence-chemistry interaction using the transported PDF method substantially improves the prediction of the ignition event in the main-chamber, achieving fair qualitative agreement and quantitative validation of combustion parameters within ±10% of the reported experimental data. The rich simulation results consisting of a full set of statistical description of the thermo-chemical states enable us to gain deep insights into the ignition mechanisms in the main chamber, which is limited when done experimentally. A novel dual ignition phenomenon is revealed in the TJI rig for the first time. Initially, a primary ignition kernel is formed at a downstream location which eventually detaches from the main jet. As the jet momentum decreases, a secondary ignition event follows, this time at a more upstream location which eventually combines with the primary ignition kernel to form a single connected flame front. Investigation of these ignition sequences in chemical composition space reveal distinct differences between the two. The primary ignition event in the main-chamber is followed by a large concentration of active radicals from the pre-chamber jet, accelerating the chain-branching steps, characterizing what has been referred to as flame ignition. In contrast, the secondary ignition occurs in the absence of active radicals in the pre-chamber jet, hence characterized as jet ignition. Further analysis of the effect of pre-chamber jet characteristics on lean ignition in the main-chamber is conducted by setting up cases with different initial pressure ratios (por) between the two chambers, a non-dimensional parameter, ranging from 1.2 to 3.2. As the initial pressure ratio increases, jet momentum increases, with dual ignition observed in cases above por= 2.2. Case with por= 3.2 lead to misfiring. The effect of ignition sequence on global combustion characteristics of TJI is analyzed. Dual ignition events lead to non-monotonicity in combustion characteristics such as global reaction progress variable, flame penetration, and global heat release rate. In dual ignition events, although the rate of fuel consumption and global heat release rate is initially lower, the secondary ignition leads to a sudden increase in flame surface area, resulting in a sudden jump and promoting the overall performance of the TJI system.

42 ENGINEERING↗

DOE OSTI2025

Material Needs and Measurement Challenges for Advanced Semiconductor Packaging: Understanding the Soft Side of Science

This Perspective builds upon insights from the National Institute of Standards and Technology (NIST)-organized workshop, “Materials and Metrology Needs for Advanced Semiconductor Packaging Strategies,” held at the 35th annual Electronics Packaging Symposium in Binghamton, NY, on September 5, 2024. It outlines critical challenges and opportunities related to polymer-based “soft” materials in advanced semiconductor packaging, with emphasis on polymer science, measurement science (metrology), and the strategic development of Research-Grade Test Materials (RGTMs). These efforts, led by the NIST CHIPS team, aim to advance the fundamental understanding of structure-property-processing relationships, promote standardized guidelines and innovative methods for material characterization, and accelerate the development, qualification, and adoption of next-generation packaging materials. The Perspective also distills key insights from the panel discussion with industry experts, emphasizing the need for close collaboration among materials scientists, process engineers, and metrology experts to enable a holistic strategy, further highlighting the importance of cross-sector partnerships among industry, academia, and government to address pressing challenges in packaging materials and processes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Qualification and Quantification of Porosity at the Top of the Fuel Pins in Metallic Fuels Using Image Processing

Approximately 130,000 metal fuel pins were irradiated in the Experimental Breeder Reactor II (EBR-II) during its 30 years of operation to develop and characterize existing and prospective fuels. For many of the metal fuel irradiation experiments, neutron radiography imaging was performed to characterize fuel behavior, such as fuel axial expansion. While several fuel expansion results obtained from neutron radiography imaging have been published, the analysis of neutron radiography for the purpose of describing statistical properties of porous matter formed on top of the fuel pins, also referred to as fluff in previous publications, is significantly less represented in the literature with just a single paper so far. This study aims to validate and augment results reported in previous publications using automated image processing. The paper describes the statistical properties of the porous matter in terms of nine parameters derived from radiography images and correlates those parameters with such fuel properties as composition, expansion, temperature, and burnup. The reported results are based on 1097 fuel pins of eight different fuel compositions. For three major fuel types, U-10Zr, U-8Pu-10Zr, and U-19Pu-10Zr, a clear negative correlation is found between the Pu content and five parameters describing the amount of porous matter generated. The parameters describing granularity properties, however, showed either negative correlation or nonlinear dependency from fuel composition. The parameters describing the amount showed a positive correlation with fuel axial expansion, while granularity parameters showed a negative correlation with axial expansion. The dependency on cladding temperature was found to be weak. A positive correlation is demonstrated for volume parameters and fuel burnup. In general, reported results confirm and validate findings published in previous studies using a much larger number of pins and automated processing techniques, which easily lend themselves to reproducibility, thus avoiding subjective bias.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Plasma flows during the ablation stage of an over-massed pulsed-power-driven exploding planar wire array

We characterize the plasma flows generated during the ablation stage of an over-massed exploding planar wire array, fielded on the COBRA pulsed-power facility (1 MA peak current, 250 ns rise time). The planar wire array is designed to provide a driving magnetic field (80–100 T) and current per wire distribution (about 60 kA), similar to that in a 10 MA cylindrical exploding wire array fielded on the Z machine. Over-massing the arrays enables continuous plasma ablation over the duration of the experiment without implosion. The requirement to over-mass on the Z machine necessitates wires with diameters of 75–100μm, which are thicker than wires usually fielded on wire array experiments. To test ablation with thicker wires, we perform a parametric study by varying the initial wire diameter between 33 and 100 μm. The largest wire diameter (100 μm) array exhibits early closure of the cathode-wire gap, while the gap remains open over the duration of the experiment for wire diameters between 33 and 75 μm. Laser plasma interferometry and time-gated extreme-ultraviolet (XUV) imaging are used to probe the plasma flows ablating from the wires. The plasma flows from the wires converge to generate a pinch, which appears as a fast-moving (V≈100kms−1) column of increased plasma density (n¯e≈2×1018cm−3) and strong XUV emission. Finally, we compare the results with three-dimensional resistive-magnetohydrodynamic (MHD) simulations performed using the code GORGON, the results of which reproduce the dynamics of the experiment reasonably well.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Automation of Nanoparticle Synthesis Processes in a Plasma Environment Using LabVIEW

This work presents an automated control system for the synthesis of nanomaterials by plasma-enhanced chemical vapor deposition (PECVD), implemented using the LabVIEW software environment. The main objective of the study is to develop an integrated hardware-software platform that enables sequential control of the key stages of the PECVD process, including vacuum chamber preparation, pressure monitoring, working gas supply, plasma ignition, power matching, cyclic nanomaterial growth, and optical monitoring of nanoparticles in the plasma environment. The use of LabVIEW made it possible to integrate actuator control, experimental parameter acquisition, and realtime process visualization within a single automated system. The automated cycle begins with evacuation of the reaction chamber to a predefined base pressure. Transition to the next stage is permitted only after the specified pressure threshold has been reached, ensuring reproducible initial conditions for each experiment. The program then controls the supply of the working gas through mass flow controllers (MFCs). In this work, two gas-flow control modes were considered: analog control using a 0-5 V voltage signal and digital communication via RS-232 interface. It was shown that the analog approach requires accurate scaling of the control voltage, since applying 5 V corresponds to full-scale opening of the controller and results in the maximum gas flow. In contrast, the RS232 interface enables the gas flow rate to be specified directly in sccm, improving the accuracy, flexibility, and convenience of gas-environment control. After pressure stabilization, LabVIEW initiates RF plasma ignition and executes the RF matching algorithm aimed at minimizing reflected power and improving the stability of the plasma process. A separate software module implements the cyclic nanomaterial growth mode, in which the plasma-on time, plasma duration, and total number of synthesis cycles are predefined. This approach makes it possible to control material accumulation on the substrate and to correlate the process parameters with the morphological characteristics of the resulting nanostructures. The final module of the system is designed for optical monitoring of the nanoparticle cloud density in dusty plasma. For this purpose, the change in the intensity of laser radiation passing through the plasma region is recorded using a photodetector and a Keithley 2401 measuring unit connected to LabVIEW via RS-232 interface. The difference between the initial and modified optical signal intensity is used as a diagnostic parameter characterizing the formation and temporal evolution of nanoparticles. The developed system demonstrates that LabVIEW can be effectively applied not only for the automation of individual instruments, but also for the implementation of a complete digital control cycle for PECVD-based nanomaterial synthesis.

PECVD↗

DOE OSTI2026

Findings of the African Combustion Aerosol Collaborative Intercomparison Analysis (ACACIA) Pilot Project to Understand the Optical Properties of Biomass Burning Smoke

Africa is a critical source of biomass burning (BB) aerosols, and its importance is increasing. The African Combustion Aerosol Collaborative Intercomparison Analysis (ACACIA) Pilot Project set to optically characterize BB aerosol generated from sub-Saharan African fuels. We used a photoacoustic spectrometer as a reference instrument to determine the multiple-scattering correction factor C λ for an AE33 aethalometer at three wavelengths, which produced weighted mean values of C 370 =3.69, C 470 =5.65, and C 520 =6.39. C λ increased with wavelength and C 370 was statistically independent of the others, suggesting a single C λ is insufficient, especially in BB scenarios. While a dependence of C λ on burning state was not found, C λ was shown to strongly relate to particle single scattering albedo (SSA, ω). When Cλ was plotted against SSA, values slowly rose at low SSA values, followed by a sharp rise around an SSA of ∼ 0.9; indicating a larger correction needed for less absorbing aerosol. A number of functions operating on either SSA or C λ were explored and the best function was -C λ /(1-C λ )=Aω+B. This is an important parametrization of C λ specifically geared towards BB aerosol from African fuels under different aging states, and is of particular importance for future field work in that continent. An Ångström matrix plot shows that African BB aerosol can have values more akin to dust, which demonstrates that these fuels are distinct in their wavelength dependence from more typical BB aerosol. Lastly, we examined the mass extinction and absorbance cross sections for BB aerosol generated for the same fuels with two different tube furnace setups. Not only is this combustion method flexible, it was found to be reproducible between labs.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

METABOLIC: high-throughput profiling of microbial genomes for functional traits, metabolism, biogeochemistry, and community-scale functional networks

Background Advances in microbiome science are being driven in large part due to our ability to study and infer microbial ecology from genomes reconstructed from mixed microbial communities using metagenomics and single-cell genomics. Such omics-based techniques allow us to read genomic blueprints of microorganisms, decipher their functional capacities and activities, and reconstruct their roles in biogeochemical processes. Currently available tools for analyses of genomic data can annotate and depict metabolic functions to some extent; however, no standardized approaches are currently available for the comprehensive characterization of metabolic predictions, metabolite exchanges, microbial interactions, and microbial contributions to biogeochemical cycling. Results We present METABOLIC (METabolic And BiogeOchemistry anaLyses In miCrobes), a scalable software to advance microbial ecology and biogeochemistry studies using genomes at the resolution of individual organisms and/or microbial communities. The genome-scale workflow includes annotation of microbial genomes, motif validation of biochemically validated conserved protein residues, metabolic pathway analyses, and calculation of contributions to individual biogeochemical transformations and cycles. The community-scale workflow supplements genome-scale analyses with determination of genome abundance in the microbiome, potential microbial metabolic handoffs and metabolite exchange, reconstruction of functional networks, and determination of microbial contributions to biogeochemical cycles. METABOLIC can take input genomes from isolates, metagenome-assembled genomes, or single-cell genomes. Results are presented in the form of tables for metabolism and a variety of visualizations including biogeochemical cycling potential, representation of sequential metabolic transformations, community-scale microbial functional networks using a newly defined metric “MW-score” (metabolic weight score), and metabolic Sankey diagrams. METABOLIC takes ~ 3 h with 40 CPU threads to process ~ 100 genomes and corresponding metagenomic reads within which the most compute-demanding part of hmmsearch takes ~ 45 min, while it takes ~ 5 h to complete hmmsearch for ~ 3600 genomes. Tests of accuracy, robustness, and consistency suggest METABOLIC provides better performance compared to other software and online servers. To highlight the utility and versatility of METABOLIC, we demonstrate its capabilities on diverse metagenomic datasets from the marine subsurface, terrestrial subsurface, meadow soil, deep sea, freshwater lakes, wastewater, and the human gut. Conclusion METABOLIC enables the consistent and reproducible study of microbial community ecology and biogeochemistry using a foundation of genome-informed microbial metabolism, and will advance the integration of uncultivated organisms into metabolic and biogeochemical models. METABOLIC is written in Perl and R and is freely available under GPLv3 at https://github.com/AnantharamanLab/METABOLIC.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Predicting and Managing Risk to Bats at Commercial Wind Farms using Acoustics

Bat populations in North America face novel threats from white-nose syndrome and widespread turbine-related mortality related to the rapidly expanding wind power industry in addition to long-standing pressures from habitat loss and degradation. Bats, unlike most small mammals, are long-lived and slow to reproduce, highlighting the importance of understanding and managing anthropogenic sources of mortality. My dissertation research used acoustic bat detectors to measure bat activity at commercial wind projects, predict patterns in risk, and design strategic measures to reduce fatality rates by curtailing turbine operation during periods when bats are most active. Bats collide with wind turbines only when their rotors are spinning, and risk of turbine-related fatality is therefore a dynamic factor that can be manipulated by curtailing turbine operation when bats are active. We first measured inter-detector variation in metrics of acoustic bat activity to understand how the acoustic detection process may affect inferences related to spatial and temporal variation in bat activity. Using acoustic detectors mounted on top of wind turbines at two commercial wind farms in West Virginia, we then demonstrated that the amount of bat activity recorded when turbines were operating aligned closely with bat fatality rates on multiple scales. Accordingly, the metric of bat activity exposed to turbine operation provides a meaningful, quantitative indicator of turbine-related bat fatality risk. Further, bats responded consistently to changing wind speed and temperature at turbines in both wind farms across multiple years, enabling exposed bat activity to be predicted accurately among turbines and years. Building on these results, we simulated exposure of bats to turbine operation and energy loss for curtailment strategies recommended by state and federal agencies in the United States and Canada. By adjusting parameters such as cut-in wind speeds and temperature thresholds, we demonstrated the ability to design strategic curtailment programs that achieve equivalent or greater predicted reductions in bat activity exposure for substantially less energy-production loss. Characterizing fatality risk on a finer scale using acoustics will help regulatory agencies and the wind industry alike reduce risks of population-level impacts to vulnerable bat species while continuing to expand large-scale renewable energy generation.

17 WIND ENERGY↗

DOE OSTI2024

CatTestHub: A benchmarking database of experimental heterogeneous catalysis for evaluating advanced materials

The ability to quantitatively compare newly evolving catalytic materials and technologies is hindered by the widespread availability of catalytic data collected in a consistent manner. While certain catalytic chemistries have been widely studied across decades of scientific research, quantitative comparisons based on literature information is hindered by variability in reaction conditions, types of reported data, and reporting procedures. Here, we present CatTestHub, an open-access database dedicated to benchmarking experimental heterogeneous catalysis data. Combining systematically reported catalytic activity data for selected probe chemistries, with relevant material characterization and reactor configuration information, the database provides a collection of catalytic benchmarks for distinct classes of active site functionality. Through key choices in data access, availability, and traceability, CatTestHub seeks to balance the fundamental information needs of chemical catalysis and the FAIR data design principles. Details of the database architecture and the means through which to navigate it are presented, highlighting examples of catalytic insights readily drawn from the available benchmarking data. In its current iteration, CatTestHub spans over 250 unique experimental data points, collected over 24 solid catalysts, that facilitated the turnover of 3 distinct catalytic chemistries. Here, a roadmap is presented through which to expand the open-access platform that serves as a community wide benchmark, primarily through continuous addition of kinetic information on select catalytic systems by members of the heterogeneous catalysis community at large.

Benchmark↗

DOE OSTI2021

Salt Vessel-Sample Generator Interface

The goal of the salt sampling program at Argonne is to develop and deploy automated molten salt sampling approaches for interfacing relevant unit operations with salt analysis to improve the timeliness and accuracy of sampling-based accountancy measurements. One technology under development is a vacuum sampler loop module. In this system, molten salt is drawn from a process vessel through a heated sampling line and into a charge vessel. Next, one or more samples are split from the volume in the charge vessel and the remaining salt is returned to the process. The vacuum sampler loop module is being developed to interface with other sample processing and analysis modules to enable rapid at-line sample characterization. The main purpose of the vacuum sampling loop module is to enable the collection of samples that are more representative of the bulk salt by replacing traditional point samplers (i.e., dip probes) with a sampling approach that captures a larger cross section of salt. Additionally, the vacuum sampling approach eliminates the risk of dross contamination of samples and avoids the use of moving parts in the salt. Two methods of interfacing the vacuum sampling loop with a precision pneumatic sample generator were investigated in FY21. This report covers the testing of fluidic coupling between the two modules. Two iterations of the fluidically coupled modules were tested. The first iteration system coupled the two modules using a freeze valve to seal the vacuum sampler during filling and to control flow into the pneumatic sample generator. While this integrated system functioned as intended, some changes were implemented to make the system more robust and better suited to remote deployment. Specifically, the system was made to be more modular and active control of the vacuum filling operation was replaced with a passive control mechanism. For passive filling, the salt charge vessel was vented to a small gas tank that was at negative pressure, causing salt to be drawn into the vessel until the force of the fluid head was in equilibrium with the gas pressure. The passive control system performed well and will be used in future iterations. Another change in the second system was a newly configured pneumatic sample generator in which sample ejection occurred through a hole in the reservoir’s stainless-steel side wall instead of through a non-wetted sapphire orifice on the bottom. This alternate configuration may be better suited for near-process deployment because it enables on-line orifice maintenance and an orifice bypass drain back to the process. A third change in the second iteration system was the transition to a two-chamber charge vessel which split off a fraction of the sampled salt as a liquid aliquot. The goal was to create a buffer mechanism that would allow reproducible aliquoting of samples, independently of variability in the charge vessel fill height. While the two-chamber design was functional, the sample size reproducibility was below target values. To improve reproducibility and overcome many of the impediments to remote deployment of the vacuum sampling loop module, separate work was conducted to replace the two-chamber liquid aliquoting mechanism with aliquoting into single-use sample tubes. Solid salt transfer in the sample tubes will replace fluidic coupling for integrating the vacuum sampler with downstream modules. Because the proposed operations can all be executed with simple overhead actuation mechanisms or other existing hot-cell technology, there will be no need for large investments in novel hot cell sample handling technologies using this alternate approach. As such, near-term deployment of the vacuum sampling technology will be achievable. This new approach for automated coupling of sample tubes with down-stream modules is covered in a separate FY21 report, and a remotely operated version of the vacuum sampler loop module with the tube aliquoting feature is planned for FY22.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Methodology for physics-informed generation of synthetic neutron time-of-flight measurement data

Accurate neutron cross section data are a vital input to the simulation of nuclear systems for a wide range of applications from energy production to national security. The evaluation of experimental data is a key step in producing accurate cross sections. There is a widely recognized lack of reproducibility in the evaluation process due to its artisanal nature and therefore there is a call for improvement within the nuclear data community. This can be realized by automating/standardizing viable parts of the process, namely, parameter estimation by fitting theoretical models to experimental data. This automation effort could greatly benefit from a synthetic data resource. This work leverages problem-specific physics, Monte Carlo sampling, and a general methodology for data synthesis to generate unlimited, labelled experimental cross-section data that is statistically indistinguishable to the observed data. Heuristic and, where applicable, rigorous statistical comparisons to observed data support this claim. The demonstration is based on/limited to transmission measurements at Rensselaer Polytechnic Institute (RPI) and energy-differential cross sections in the resolved resonance region (RRR). An open-source software is published alongside this article that executes the complete methodology to produce high-utility synthetic datasets. The goal of this work is to provide an approach and corresponding tool that will allow the evaluation community to begin exploring more data-driven, ML-based solutions to long-standing challenges in the field.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Understanding coarsening of a post-corrosion microstructure in a molten salt by combining phase-field modeling and in situ tomography

Alloys corroding in molten salt have been observed to form bicontinuous, nanoporous microstructures via dealloying, which subsequently undergo coarsening due to facile transport in high-temperature conditions. In this work, we describe a methodology to elucidate the underlying transport mechanisms during coarsening of a bicontinuous microstructure via quantitative comparisons between phase-field simulations and four-dimensional in situ experiments, in this case X-ray nanotomography of the coarsening of a dealloyed 80 wt% Ni-20 wt% Cr microwire in molten KCl-MgCl 2 at 800°C. We conduct phase-field simulations initialized from experimental data to model coarsening via three different transport mechanisms: surface diffusion, solid bulk diffusion, and liquid bulk diffusion. These simulations reproduce key features of the experiment, such as the densification of the outer layer of the dealloyed wire and the reduction in radius over time. We quantitatively compare different microstructural characteristics between the simulations and experiment and extract temporal scaling factors that optimally match the time scales of the simulations to that of the experiment. This allows us to evaluate morphological similarity between the simulations and experiment and relate the experimental coarsening kinetics to fundamental material properties. We find that surface diffusion is most likely to be the dominant coarsening mechanism, and its kinetics imply a surface diffusivity of D S = 8.9 x 10 -20 m 3 /s, which is within the range of reported values for Ni-vacuum interfaces at 800°C. However, the difference between the experiment and the surface diffusion simulation increases substantially at late times, suggesting that other mechanisms, such as the dissolution of residual Cr, may be at play.

36 MATERIALS SCIENCE↗