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DOE OSTI2021

Comparison of NMC estimates with trans-stilbene, EJ-309, and He-3 detection systems

Neutron multiplicity counting (NMC) is a technique for the assay of fissile material. In this work, three detection systems are utilized for active interrogation assay of shells of the Rocky Flats shells (highly enriched uranium, 93% 235U) stacked from 13.25-54.92 kg assemblies. The singles ($R_1$) and doubles ($R_2$) rates are calculated with each system to estimate two sample parameters: $M_L$- the leakage multiplication and F - the sample fission rate. The estimated mass, m, is found by dividing F by a constant activity per unit mass. Since we are interrogating HEU, the α ratio of (α; n) to fission neutrons is taken to be zero. The system of equations to calculate these quantities was originally derived. The Neutron Multiplicity 3 He Array Detector (NOMAD) consists of 15 3 He tubes inside polyethylene and is the traditional, capture-based detection system for NMC. The polyethylene moderates incoming neutrons for thermal capture in individual tubes. The low gamma background, discrete capture signals, and high efficiency of the NOMAD are beneficial for NMC. However, the time to slow down neutrons to thermal energies leads to a system die away time on the scale of microseconds. Comparatively, the Rossi-alpha Measurements – Rapid Organic (n, γ) Discrimination Detector (RAMRODD) and the Organic Scintillator Array (OSCAR) are scatter-based detection systems. RAMRODD consists of 8, 5.08 by 5.08 cm EJ-309 liquid scintillators in 4 pairs, evenly-spaced with 90 degrees separation about the center of each assembly. OSCAR consists of a single array of 12, 5.08 by 5.08 cm trans-stilbene crystals aligned with the center of the assembly. Scatter-based systems detect fast neutrons without any moderation, leading to system die away times on the scale of tens of nanoseconds. This allows much shorter timing gate widths compared to thermal systems, thus increasing counting statistics of true correlated fission events. However, scatter-based systems are susceptible to neutron cross-talk when an incident neutron scatters off one detector and interacts in an adjacent detector, causing two seemingly correlated detection signals. The equations developed adjust for cross-talk to conduct NMC with scatter-based systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Multi-track reconstruction algorithm in the Mu2e experiment

The Mu2e experiment, under construction at Fermilab, will search for the neutrino-less coherent $\mu^-N\rightarrow e^-N$ conversion in the field of a $^{27}$Al nucleus. Such a process violates lepton flavor conservation. About $60\%$ of muons stopped by an $^{27}$Al nucleus will undergo nuclear capture, while about $40\%$ will decay in orbit. To quantify the conversion probability, we define $R_{\mu e}$, which is given by the ratio between the $\mu^-\rightarrow e^-$ conversion rate and the nuclear capture rate [1]: \begin{equation} R_{\mu e}= \frac{\Gamma\left(\mu^- + N\left(Z,A\right)\rightarrow e^- + N\left(Z,A\right)\right)}{\Gamma\left(\mu^- + N\left(Z,A\right)\rightarrow \nu^-_\mu + N\left(Z-1,A\right)\right)}\,. \end{equation} The upper limit on $R_{\mu e}$ is $7\cdot 10^{-13}$ at $90\%$ CL, set by the SINDRUM II experiment~\cite{SINDRUM II:limit}. The goal of the Mu2e experiment is to reach a sensitivity on $R_{\mu e}$ of $8\cdot 10^{-17}$ at $90\%$ CL. This represents a four-order of magnitude improvement over the current experimental limit. Mu2e will take its first data in 2027. The signature for the muon conversion is a monochromatic electron of $104.97$~\si{\mega\eV}/c, an energy slightly below the muon rest mass. While the main experiment goal is to reconstruct the conversion electron, i.e., an event with a single track, there are motivations to develop an efficient tracking algorithm for reconstructing more simultaneous tracks. This could better constrain the background generated by $p\bar{p}$-annihilation in the Al target and to search for other Beyond the Standard Model processes. In this paper, we present an algorithm designed to reconstruct multi-particle events.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Toroidal phase of post-disruption runaway electron loss to wall in presence of applied 3-D fields in DIII-D

The toroidal distribution of runaway electrons (REs) striking the centre post in DIII-D post-disruption RE final loss events is simulated utilizing the MARS-F code combined with the REORBIT module, by tracing the guiding-centre drift orbits of test REs in the presence of external (applied) plus internal (intrinsic instability) 3-D fields. To better recover the experimental results, three different equilibria with different safety factor profiles are adopted. Dominant resistive magnetohydrodynamic instabilities are found to be m/n=2/1, 3/2 and 1/1 modes (where m and n are the poloidal and toroidal mode numbers). Externally applied n=1 resonant magnetic perturbations (RMPs), with both even and odd parity configuration, are considered in each equilibrium. Locking of MHD instability to the applied RMPs is simulated by minimizing the total perturbed magnetic energy in the plasma. Here, the simulated toroidal locations, where most REs strike in the presence of an edge m/n= 2/1 instability and the n=1 RMPs in even parity, are found to agree well with experiments. Modeling also captures the measured n = 2 RE loss pattern on the wall for experiments where an edge m/n=3/2 instability is dominant instead of the m/n=2/1 mode. The key overall findings include (a) the measured global RE toroidal impact pattern in experiments can be explained by a locked resistive kink instability, (b) the toroidal phase of the locked mode is well predicted by minimizing the total perturbed magnetic energy, and (c) this edge locked mode determines the toroidal phase of the peak RE wall impact.

Bai, Xue [University of California San Diego, La J↗

DOE OSTI2024

Canopy cover and microtopography control precipitation-enhanced thaw of ecosystem-protected permafrost

Abstract Northern high-latitudes are projected to get warmer and wetter, which will affect rates of permafrost thaw and mechanisms by which thaw occurs. To better understand the impact of rain, as well as other factors such as snow depth, canopy cover, and microtopography, we instrumented a degrading permafrost plateau in south-central Alaska with high-resolution soil temperature sensors. The site contains ecosystem-protected permafrost, which persists in unfavorable climates due to favorable ecologic conditions. Our study (2020–2022) captured three of the snowiest years and three of the four wettest years since the site was first studied in 2015. Average thaw rates along an across-site transect increased nine-fold from 6 ± 5 cm yr −1 (2015–2020) to 56 ± 12 cm yr −1 (2020–2022). This thaw was not uniform. Hummock locations, residing on topographic high points with relatively dense canopy, experienced only 8 ± 9 cm yr −1 of thaw, on average. Hollows, topographic low points with low canopy cover, and transition locations, which had canopy cover and elevation between hummocks and hollows, thawed 44 ± 6 cm yr −1 and 39 ± 13 cm yr −1 , respectively. Mechanisms of thaw differed between these locations. Hollows had high warm-season soil moisture, which increased thermal conductivity, and deep cold-season snow coverage, which insulated soil. Transition locations thawed primarily due to thermal energy transported through subsurface taliks during individual rain events. Most increases in depth to permafrost occurred below the ∼45 cm thickness seasonally frozen layer, and therefore, expanded existing site taliks. Results highlight the importance of canopy cover and microtopography in controlling soil thermal inputs, the ability of subsurface runoff from individual rain events to trigger warming and thaw, and the acceleration of thaw caused by consecutive wet and snowy years. As northern high-latitudes become warmer and wetter, and weather events become more extreme, the importance of these controls on soil warming and thaw is likely to increase.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Decarbonization and technology cost drivers: considerations for potential future thermoelectric water use in the power sector

The power sector is currently undergoing significant changes, driven by a combination of factors, including decarbonization and technology innovation. This study aims to assess implications of these drivers on U.S. power sector technology futures and the associated water and environmental implications for cooling thermoelectric power plants. Specifically, we evaluate four decarbonization scenarios for the contiguous United States that vary in assumptions concerning demand growth and technology costs, with technology costs driving alternative outcomes that prioritize either technologies that require low amounts of water (such as wind, solar, and battery) or high amounts of water (such as nuclear and carbon capture and storage). These scenarios are executed in a power sector capacity expansion model and compared to two reference scenarios that assume status quo with policy and cost drivers. Our analysis indicates that future U.S. thermoelectric water withdrawals could decrease by 25%–60%, but water consumption could more than triple in some scenarios. These changes are driven by a combination of retirement of some power facilities, shifts in cooling technologies, and new technology deployment. The water use patterns vary across the United States, with the eastern regions demonstrating a lot more variability in water consumption across scenarios than western regions. However, local concerns can influence these possible investments, since increased water consumption can exacerbate water scarcity, leading to conflicts among competing users and affecting regional social, environmental, and economic dynamics. Future work should consider possible costs associated with alternate water sources, as well as improve the representation of water constraints within simulations. Inclusion of extreme events and alternate modeling platforms (e.g. production cost modeling and resource adequacy) may also be warranted to further stress test the robustness of these possible technology futures. Such assessments will be critical for ensuring decarbonization and other infrastructure-oriented investments lead to a reliable and resilient power grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Multiphysics Pebble-Bed Reactor Control Rod Withdrawal Study

This work studied the responses of both a generic gas- and a fluoride-cooled PBR concept---the gPBR-200 and gFHR, respectively---during reactivity insertion accidents. Both models rely on 2-D axisymmetric simulations to solve the neutron flux distribution, nuclide concentrations, and temperature across the core---in addition to numerous representative pebble and TRISO particle simulations for determining fuel and moderator temperatures. This not only allows for computing maximum temperatures in the core---thus enabling estimation of how near the fuel is to peak operational and safety limits---as prescribed by specified acceptable fuel design limits, which are determined in such a way that fuel is not damaged during operational or anticipated abnormal occurrences---but also predicting how much of the core exceeds a given temperature limit, as well as determining the local energy deposition rate. These models consider both control rod withdrawal and ejection events. The former introduces a great deal more reactivity, as all the control rods are withdrawn (as opposed to a single one in the latter case), though at a much slower pace. In addition, for the gPBR-200, two limiting cases were considered: one with the core starting under hot full-power conditions and one with it starting under cold zero-power conditions. While the amount of reactivity added in the latter case is much higher (due to the far lower temperatures and the lack of neutron poisons such as Xe-135), the margin to temperature limits is also much more significant. Overall, for the design considered, none of the accidents resulted in the maximum fuel temperature reaching values close to the TRISO limit. However, the methodology presented herein could be very relevant if some designs consider reduced margins (e.g., higher temperatures) to achieve enhanced economics. Further model improvement is needed to better capture control rod worth, both in terms of cusping effects (as the rods are slowly withdrawn) and differential worth, especially as the tips of the rods near the upper cavity.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Toward a persistent event-streaming system for high-performance computing applications

High-performance computing (HPC) applications have traditionally relied on parallel file systems and file transfer services to manage data movement and storage. Alternative approaches have been proposed that use direct communications between application components, trading persistence and fault tolerance for speed. Event-driven architectures, as popularized in enterprise contexts, present a compelling middle ground, avoiding the performance cost and API constraints of parallel file systems while retaining persistence and offering impedance matching between application components. However, adapting streaming frameworks to HPC workloads requires addressing challenges unique to HPC systems. This paper investigates the potential for a streaming framework designed for HPC infrastructures and use cases. We introduce Mofka, a persistent event-streaming framework designed specifically for HPC environments. Mofka combines the capabilities of a traditional streaming service with optimizations tailored to the HPC context, such as support for massively multicore nodes, efficient scaling for large producer-consumer workflows, RDMA-enabled high-performance network communications, specialized network fabrics with multiple links per node, and efficient handling of large scientific data payloads. Built using the Mochi suite of HPC data service components, Mofka provides a lightweight, modular, and high-performance solution for persistent streaming in HPC systems. We present the architecture of Mofka and evaluate its performance against Kafka and Redpanda using benchmarks on diverse platforms, including Argonne's Polaris and Oak Ridge's Frontier supercomputers, showing up to 8× improvement in throughput in some scenarios. We then demonstrate its utility in several real-world applications: a tomographic reconstruction pipeline, a workflow for the discovery of metal-organic frameworks for carbon capture, and the instrumentation of Dask workflows for provenance tracking and performance analysis.

HPC↗

DOE OSTI2024

SAS4A/SASSYS-1 Modeling Improvements for the Transition to Natural Circulation

SAS4A/SASSYS-1 (SAS) is a simulation tool used to perform deterministic analyses of anticipated events as well as design basis and beyond design basis accidents for advanced liquid-metal-cooled nuclear reactors. With its origin as SAS1A in the late 1960s, the SAS series of codes has been under continuous use and development for over fifty years and represents a critical investment in safety analysis capabilities for the U.S. Department of Energy. In recent years, SAS has undergone a number of improvements to enable improved safety analyses that meet end users’ modernized needs while complying with the current regulatory environment. Improvements made in versions 5.6 and 5.7 released within the last year include the development of anisotropic Reynolds number dependent loss coefficients throughout the core and heat transport systems, the ability to distinguish the transition friction factor from the fully developed laminar and turbulent friction factors, and timedependent direct coolant and wall heating for pipe-like elements in the heat transport systems. While it was possible to capture loss coefficients, friction factors, and heat transfer from an element to a heat sink within SAS in previous versions of the code, users were required to end the simulation and restart it to adjust the input to account for any significant changes to the values during the transient. With these improvements, users can better capture flow reversal, pump heating, and the transition from forced to natural circulation without being limited to constant orifice coefficients, constant heat sinks, or the need to restart the simulation and modify input. In order to demonstrate the application of these improvements, a loss of flow transient is simulated for the Advanced Burner Test Reactor (ABTR).

SAS4A/SASSYS-1↗

DOE OSTI2021

Application of machine learning to estimate fireball characteristics and their uncertainty from infrared spectral data

Experiments or events involving high explosives (HE) can be monitored remotely by infrared (IR) sensors to gather information about the configuration or materials involved in the device. Researchers at the Air Force Institute of Technology (AFIT) developed a phenomenological model for HE fireball spectra in the IR range that allows for parameters to be extracted from Fourier transform infrared (FTIR) data. This model includes parameters tied to physical characteristics of the fireball: temperature, size, soot, and gas concentrations. Previous works have sought to recover these parameters by the fitting of either whole spectra or select wavenumber bands to this phenomenological model. Difficulties arise due to the complex relationships between the parameters to be fit. Uncertainty quantification of the estimated fireball parameters is also problematic since HE experiments do not have any ground truth information on the parameters. It is suggested that artificial neural network (ANN) based approaches may be well suited to this problem, because of their ability to capture complex and highly nonlinear relationships. As such, this work seeks to explore the efficacy of deep artificial neural networks (DNNs) for this problem of parameter recovery from spectra and to also investigate the uncertainty of recovering the fireball parameters from FTIR data. Networks are designed using the hyperparameter optimization tool Hyperopt and trained/tested on artificial data generated using the phenomenological model developed by AFIT. The results of applying the network to the artificial data set are compared to a physics-based band approach that uses a selected number of bands based on their physical properties. Information on the uncertainty of estimating parameters from remotely sensed experimental data is obtained by treating the accuracy of the DNN model on artificial data as an upper bound and by examining the impact of emissivity due to soot on parameter estimation error; the results for artificial data are likely to be optimistic as compared to recovering parameters from experimental data.

42 ENGINEERING↗

DOE OSTI2024

First-Principles Simulation of Beam-Induced Processes Underlying Atomic Manipulation in Electron Microscopes

The development of experimental methods and apparatuses capable of promoting atomically precise material manipulations holds great promise for realizing the ultimate limit of feature miniaturization in materials and devices. The ability to modify materials atom by atom is anticipated to usher in new technologies in areas as diverse as separation science, medicine, and quantum information science. Historically, scanning probe-based techniques have been the most prominent approaches in this space. However, these methods are best suited for the manipulation of surface-exposed regions of materials, as the strong perturbations required for bond scission are delivered most effectively to atoms in the near-proximity to the scanning probe. In contrast, convergent electron beams with energies tuned slightly below the threshold for inducing irreversible knock-on damage have recently been employed (within scanning transmission electron microscopy) to promote atomic-scale bond rearrangements in various beam-stable solids. Currently, however, the efficiency and selectivity of beam-induced atomic manipulation processes with focused electron beams are such that long irradiation times are required to induce a desired atomic rearrangement. With a better understanding of the underlying physics dictating the outcome of a given irradiation event, methods can be devised to improve the efficiency of these techniques so that their promise can be fully realized through widespread adoption.To this end, this Account details our recent efforts to develop and apply tractable first-principles simulation approaches for studying the response of materials to electric beam-like external electric potentials applied in real space. We briefly review the concepts and capabilities in the area of atomically precise materials manipulation and review the early demonstrations of accomplishments in this area, focusing on studies using scanned convergent electron beam probes in particular. We expound upon the depth of the challenge and identify critical shortcomings of theoretical methods that have previously been employed in the simulation of beam-induced processes. We then describe the computational methods that we have generalized from the concepts and tools most commonly applied to the study of molecular photochemistry and how our adaptations of these methods can be employed to capture the relevant dynamical phenomena for beam-induced processes ranging from the initial electron scattering to the ensuing multistate reactions. Here, we contextualize these methods within the current state of the art in this area, which has historically focused primarily on the simulation of inelastic image formation in the electron microscope for the purpose of interpreting the results of quantitative electron microscopy experiments. We demonstrate that the spatial distribution of state-specific excitation rates due to the presence of an external (probe) electric charge is inhomogeneous, such that irradiation at particular locations in materials can favor specific electronic transitions (and disallow others). In addition to the potential for excited-state reaction pathways to be accessed through the initial inelastic scattering of the tightly focused electron beam from the targeted atoms, we also identify favorable conditions for the electronically nonadiabatic evolution of the highly vibrationally excited system to open complex multistate reaction pathways. Implications of the early results for understanding the mechanisms and potential routes to improved efficiency and selectivity in beam-induced reactions are discussed. We conclude with a summary of the current state of theory and modeling capabilities in this area and provide our perspective on future directions for theoretical and experimental developments that we view as crucial to advancing the use of convergent electron beams in mode-specific, atomically precise platforms for direct-write materials modifications.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Seismic Tomographic Modeling of the Crust and Upper Mantle beneath Israel and the Middle East: Improved Resolution through Optimized Model Parameterization

Accurate regional seismic travel-time (RSTT) predictions rely on regional phases (e.g., Pg, Lg, Pn, Sn ) to account for 3D effects in the crust and upper mantle that are not captured by 1D models traditionally used for real-time location. The RSTT prediction model accounts for regional-scale crust and upper mantle structure globally by incorporating regional seismic phases into its travel-time calculations. Previous versions of the RSTT model have used a constant grid cell size of 1°. To improve the tomographic accuracy of recovering velocity structure at regional scales, we, in this study, perform data-driven grid refinement on the RSTT model down to a 0.125° grid (~14 km) in pursuit of two main goals: (1) to test the limits of RSTT capability and accuracy of determined velocity structure through variable grid refinement and (2) to image smaller structures in Israel and the Middle East and illuminate upper mantle dynamics operating in this complex tectonic area. We investigate the effects of model parameterization as grid cell size decreases and the trade-offs between recovered velocity structures. Our final dataset includes 4751 events and 499 stations that recorded 79,344 Pn and 7489 Pg . The variable grid refinement method allows recovery of finer-scale velocity structures and reduces travel-time residuals in areas with the highest data coverage. At smaller grid cell sizes, longer paths need to be upweighted to stabilize the inversion. Results illuminate tectonic features undefined in coarser grid-size models; in particular, we observe mantle perturbations related to the subduction zone around the Cyprian arc and crustal anomalies near the Dead Sea fault and throughout the Anatolian plate.

58 GEOSCIENCES↗

DOE OSTI2024

Trade can buffer climate-induced risks and volatilities in crop supply

Climate change is intensifying the frequency and severity of extreme events, posing challenges to food security. Corn, a staple crop for billions, is particularly vulnerable to heat stress, a primary driver of yield variability. While many studies have examined climate impact on average corn yields, little attention has been given to the climate impact on production volatility. This study investigates the future volatility and risks associated with global corn supply under climate change, evaluating the potential benefits of two key adaptation strategies: irrigation and market integration. A statistical model is employed to estimate corn yield response to heat stress and utilize NEX-GDDP-CMIP6 climate data to project future production volatility and risks of substantial yield losses. Three metrics are introduced to quantify these risks: Sigma (σ), the standard deviation of year-on-year yield change, which reflects overall yield volatility; Rho (ρ), the risk of substantial loss, defined as the probability of yield falling below a critical threshold; and Beta (β), a relative risk coefficient that captures the volatility of a region's corn production compared to the globally integrated market. The analysis reveals a concerning trend of increasing year-on-year yield volatility (σ) across most regions and climate models. This volatility increase is significant for key corn-producing regions like Brazil and the United States. While irrigated corn production exhibits a smaller rise in volatility, suggesting irrigation as a potential buffer against climate change impacts, it is not a sustainable option as it can cause groundwater depletion. On the other hand, global market integration reduces overall volatility and market risks significantly with less sustainability concerns. Furthermore, these findings highlight the importance of a multidimensional approach to adaptation in the food sector. While irrigation can benefit individual farmers, promoting global market integration offers a broader solution for fostering resilience and sustainability across the entire food system.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Tail Dependence as a Measure of Teleconnected Warm and Cold Extremes of North American Wintertime Temperatures

Current models for spatial extremes are concerned with the joint upper (or lower) tail of the distribution at two or more locations. Such models cannot account for teleconnection patterns of 2-m surface air temperature ( T 2m ) in North America, where very low temperatures in the contiguous United States may coincide with very high temperatures in Alaska in the wintertime. This dependence between warm and cold extremes motivates the need for a model with opposite-tail dependence in spatial extremes. This work develops a statistical modeling framework that has flexible behavior in all four pairings of high and low extremes at pairs of locations. In particular, we use a mixture of rotations of common Archimedean copulas to capture various combinations of four-corner tail dependence. We study teleconnected T 2m extremes using ERA5 of daily average 2-m temperature during the boreal winter. Further, the estimated mixture model quantifies the strength of opposite-tail dependence between warm temperatures in Alaska and cold temperatures in the midlatitudes of North America, as well as the reverse pattern. These dependence patterns are shown to correspond to blocked and zonal patterns of midtropospheric flow. This analysis extends the classical notion of correlation-based teleconnections to considering dependence in higher quantiles.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Large eddy simulation of lean blow-off in swirl-stabilized flame with the subgrid dissipation concept

The lean blow-off mechanism of the premixed swirl flame is numerically investigated by large eddy simulation (LES) with the subgrid dissipation concept (SDC) combustion model. Three simulated cases cover stable, near blow-off, and transient conditions. Compared with the experiment, the LES-SDC approach captures the flow and combustion features for stable and near blow-off conditions. More importantly, the predictions of the blowoff procedure and duration agree satisfactorily with the experiment, indicating that the LES-SDC approach is a promising tool for predicting strong, unsteady turbulent combustion processes. Further, the numerical results are used to investigate the blow-off mechanism. Two stages in the blow-off procedure are specified. The first is the necking and extinction of the downstream flame surface, and the second is the shrinking of the upstream flame surface. The blow-off mechanism is well explained by the theory of stretched flame extinction. At the end of the recirculation zone, the large negative radial velocity pushes the flame to the central line. The combustion process here can be abstracted as the stretched counter-flame of the reactant-reactant configuration. The excessive flame stretch dominates the flame extinction and triggers the blow-off event. The upstream flame resists the intense stretch with the help of hot product recirculation, and the combustion here can be idealized as the counter-flame of the reactant-product configuration. The alignment of the temperature gradient and flow velocity, together with the excessive stretch, clearly indicates the tendency of flame local extinction. A Damköhler number-based blow-off criterion is raised from the mean flow strain rate and laminar flame bulk extinction strain rate.

42 ENGINEERING↗

DOE OSTI2025

Co-Occurring Atmospheric Features and Their Contributions to Precipitation Extremes

Object-based identification algorithms for atmospheric features are commonly utilized to attribute global precipitation. This study employs a systematic approach to examine feature co-occurrences and their relationships to mean and extreme precipitation. Four features are identified using existing data sets for atmospheric rivers (ARs), mesoscale convective systems (MCSs), low-pressure systems (LPSs), and fronts (FTs). Often, a single atmospheric phenomenon satisfies the criteria set by multiple feature identification algorithms, yielding an association between precipitation and multiple features. Over the extra-tropics, the number of features attributed to a single event typically increases with precipitation intensity. Over two-thirds of the precipitation is from co-occurring features, with a considerable fraction related to AR-FT co-occurrences. Over the tropics, about one-quarter of precipitation is associated with co-occurring features, with LPS-MCS co-occurrences contributing substantially in monsoon regions. MCSs are the leading single-feature contributors over tropical land and oceans. In the extra-tropics, FTs, ARs, and their co-occurrences account for over half of the total precipitation over oceans. AR-FT-MCS and FT-MCS co-occurrences contribute to extremes (precipitation exceeding the 95th percentile) over both oceans (over 30%) and land (over 20%). Any combination of features involving MCSs shows a larger contribution to high percentiles of precipitation intensity. A case analysis indicates that AR-FT-MCS co-occurrences exhibit convective instability and deep vertical motion, suggesting that the feature trackers and reanalysis are capturing physics relevant to both convective and frontal systems. The results here emphasize the need for simultaneous identifications of multiple features when attributing precipitation to atmospheric phenomena.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Gravitational wave background from mergers of large primordial black holes

The Peters formula, which tells how the coalescence time of a binary system emitting gravitational radiation is determined by the initial size and shape of the elliptic orbit, is often used in estimating the merger rate of primordial black holes and the gravitational wave background from the mergers. Valid as it is in some interesting scenarios, such as the analysis of the LIGO-Virgo events, the Peters formula fails to describe the coalescence time if the orbital period of the binary exceeds the value given by the formula. This could underestimate the event rate of mergers that occur before the cosmic time t ~ 10 13 s. As a result, the energy density spectrum of the gravitational wave background could develop a peak, which is from mergers occurring at either t ~ 10 13 s (for black holes with mass M ≳ 10 8 M ⊙ ) or t ~ 10 26 (M/M ⊙ ) -5/3 s (for 10 5 M ⊙ ≲ M ≲ 10 8 M ⊙ ). This can be used to constrain the fraction of dark matter in primordial black holes (denoted by f) if potential probes (such as SKA and U-DECIGO) do not discover such a background, with the result f ≲ 10 -6 –10 -4 for the mass range 10– 10 9 M ⊙ . Finally, we then consider the effect of mass accretion onto primordial black holes at redshift z ~ 10, and find that the merger rate could drop significantly at low redshifts. The spectrum of the gravitational wave background thus gets suppressed at the high-frequency end. This feature might be captured by future detectors such as ET and CE for initial mass M = Script $\mathcal{O}$(10–100) M ⊙ with f ≳ 10 -4 .

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

A review of artificial intelligence applications in manufacturing operations

Abstract Artificial intelligence (AI) and machine learning (ML) can improve manufacturing efficiency, productivity, and sustainability. However, using AI in manufacturing also presents several challenges, including issues with data acquisition and management, human resources, infrastructure, as well as security risks, trust, and implementation challenges. For example, getting the data needed to train AI models can be difficult for rare events or costly for large datasets that need labeling. AI models can also pose security risks when integrated into industrial control systems. In addition, some industry players may be hesitant to use AI due to a lack of trust or understanding of how it works. Despite these challenges, AI has the potential to be extremely helpful in manufacturing, particularly in applications such as predictive maintenance, quality assurance, and process optimization. It is important to consider the specific needs and capabilities of each manufacturing scenario when deciding whether and how to use AI in manufacturing. This review identifies current developments, challenges, and future directions in AI/ML relevant to manufacturing, with the goal of improving understanding of AI/ML technologies available for solving manufacturing problems, providing decision‐support for prioritizing and selecting appropriate AI/ML technologies, and identifying areas where further research can yield transformational returns for the industry. Early experience suggests that AI/ML can have significant cost and efficiency benefits in manufacturing, especially when combined with the ability to capture enormous amounts of data from manufacturing systems.

Plathottam, Siby Jose↗

DOE OSTI2022

Time-resolved β-lactam cleavage by L1 metallo-β-lactamase

Abstract Serial x-ray crystallography can uncover binding events, and subsequent chemical conversions occurring during enzymatic reaction. Here, we reveal the structure, binding and cleavage of moxalactam antibiotic bound to L1 metallo-β-lactamase (MBL) from Stenotrophomonas maltophilia . Using time-resolved serial synchrotron crystallography, we show the time course of β-lactam hydrolysis and determine ten snapshots (20, 40, 60, 80, 100, 150, 300, 500, 2000 and 4000 ms) at 2.20 Å resolution. The reaction is initiated by laser pulse releasing Zn 2+ ions from a UV-labile photocage. Two metal ions bind to the active site, followed by binding of moxalactam and the intact β-lactam ring is observed for 100 ms after photolysis. Cleavage of β-lactam is detected at 150 ms and the ligand is significantly displaced. The reaction product adjusts its conformation reaching steady state at 2000 ms corresponding to the relaxed state of the enzyme. Only small changes are observed in the positions of Zn 2+ ions and the active site residues. Mechanistic details captured here can be generalized to other MBLs.

59 BASIC BIOLOGICAL SCIENCES↗