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At least 577 records · Page 32

NuMI Beam Monitoring Simulation and Data Analysis Status and Progress

With the Main Injector Neutrino Oscillation Search (MINOS) experiment decommissioned, muon and hadron monitors became an important diagnostic tool for the NuMI O↵- axis vμ Appearance (NOvA) experiment at Fermilab to monitor the Neutrinos at the Main Injector (NuMI) beam. The goal of this study is to maintain the quality of the monitor signals and to establish correlations with the neutrino beam profile. And we carry out a systematic study of the response of the muon monitors to the changes in the parameters of the proton beam and lattice parameters. We report here on the progress of the beam data analysis and comparison with the simulation results.

43 PARTICLE ACCELERATORS↗

Meshfree simulation and prediction of recrystallized grain size in friction stir processed 316L stainless steel

Friction stir processing (FSP) is a promising solid-phase microstructural modification technique that can repair and enhance damaged stainless steel surfaces exposed to harsh environments. The quality of the repaired material is closely correlated to the recrystallized grain size in the stir zone (SZ), which is influenced by the thermomechanical conditions dictated by FSP process parameters. Thus, establishing a reliable relationship between these parameters and recrystallized grain size in the SZ is crucial for optimizing repair quality. However, existing experimental approaches often rely on indirect temperatures measured far from the SZ, along with rough strain rate estimations, which are imprecise and time-consuming. Meanwhile, existing mesh-based modeling methods usually face numerical challenges when dealing with the large material deformations inherent in FSP. Here, to address these issues, this study introduces a meshfree process model for FSP based on the smoothed particle hydrodynamics (SPH) method, aimed at predicting process conditions under different parameters. The model is validated using experimental data from 11 combinations of tool traverse and rotation speeds on 316 L stainless steel. Correlations between process parameters, material flow, temperature, strain, strain rate, and recrystallized grain size are revealed through SPH simulations and electron backscatter diffraction (EBSD) imaging. The results show that in situ SZ temperatures range from 1071 to 1322°C, which exceed the tool temperature by over 300°C. Furthermore, SZ temperature, strain rate, and grain size increase monotonically with higher tool temperature and faster traverse speed. A relationship is then established between the model-predicted Zener-Hollomon parameter and the recrystallized grain size based on EBSD data, expressed as ln(d) = -0.364 ln(Z) + 14.673. Finally, this relationship exhibits satisfactory accuracy with errors of less than 26.9% in predicting grain sizes at various SZ locations, which offers valuable insights for optimizing FSP repair processes for 316 L stainless steel.

316L stainless steel↗

Enhancing the Quality and Reliability of Machine Learning Interatomic Potentials through Better Reporting Practices

Recent developments in machine learning interatomic potentials (MLIPs) have empowered even nonexperts in machine learning to train MLIPs for accelerating materials simulations. However, reproducibility and independent evaluation of presented MLIP results is hindered by a lack of clear standards in current literature. In this Perspective, we aim to provide guidance on best practices for documenting MLIP use while walking the reader through the development and deployment of MLIPs including hardware and software requirements, generating training data, training models, validating predictions, and MLIP inference. We also suggest useful plotting practices and analyses to validate and boost confidence in the deployed models. Finally, we provide a step-by-step checklist for practitioners to use directly before publication to standardize the information to be reported. Altogether, we hope that our work will encourage the reliable and reproducible use of these MLIPs, which will accelerate their ability to make a positive impact in various disciplines including materials science, chemistry, and biology, among others.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fringing Analysis and Simulation for the Vera C. Rubin Observatory’s Legacy Survey of Space and Time

Abstract The presence of fringing in astronomical Charge-Coupled Device (CCD) images will have an impact on photometric quality and measurements. Yet its impact on the Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST) has not been fully studied. We present a detailed study on fringing for CCDs already implemented on the Rubin Observatory LSST Camera’s focal plane. After making physical measurements and knowing the compositions, we developed a model for the e2v CCDs. We present a method to fit for the internal height variation of the epoxy layer within the sensors based on fringing measurements in a laboratory setting. This method is generic enough that it can be easily modified to work for other CCDs. Using the derived fringing model, we successfully reproduce comparable fringing amplitudes that match the observed levels in images taken by existing telescopes with different optical designs. This model is then used to forecast the expected level of fringing in a single LSST y -band sky background exposure with Rubin telescope optics in the presence of a realistic time-varying sky spectrum. The predicted fringing amplitude in LSST images ranges from 0.04% to 0.2% depending on the location of a CCD on the focal plane. We find that the predicted variation in surface brightness caused by fringing in LSST y -band sky background images is about 0.6 μ Jy arcsec − 2 , which is 40 times larger than the current measurement error. We conclude that it is necessary to include fringing correction in the Rubin’s LSST image processing pipeline.

Astronomy & Astrophysics↗

Evaluating quenching in cosmological simulations of galaxy formation with spectral covariance in the optical window

ABSTRACT Cosmological hydrodynamical simulations provide valuable insights on galaxy evolution when coupled with observational data. Comparisons with real galaxies are typically performed via scaling relations of the observables. Here, we follow an alternative approach based on the spectral covariance in a model-independent way. We build upon previous work by Sharbaf et al. that studied the covariance of high-quality SDSS (Sloan Digital Sky Survey) continuum-subtracted spectra in a relatively narrow range of velocity dispersion ($\sigma \in [100,150]$ km s$^{-1}$). Here, the same analysis is applied to synthetic data from the eagle and IllustrisTNG100 simulations, to assess the ability of these runs to mimic real galaxies. The real and simulated spectra are consistent regarding spectral covariance, although with subtle differences that can inform the implementation of subgrid physics. Spectral fitting done a posteriori on stacks segregated with respect to latent space reveals that the first principal component (PC1) is predominantly influenced by the stellar age distribution, with an underlying age–metallicity degeneracy. Good agreement is found regarding star formation prescriptions but there is disagreement with active galactic nucleus (AGN) feedback, that also affects the subset of quiescent galaxies. We show a substantial difference in the implementation of the AGN subgrid prescriptions, regarding central black hole seeding, that could lead to the mismatch. Differences are manifest between these two simulations in the star formation histories stacked with respect to latent space. We emphasize that this methodology only relies on the spectral covariance to assess whether simulations provide a true representation of galaxy formation.

Sharbaf, Z. (ORCID:0009000450545946)↗

Dominant Controls on Preferential Flow and Their Implications for Future Soil Water Fluxes

Abstract Soil water flow, particularly preferential flow (PF), is a critical control on hydrological and biogeochemical processes, including groundwater recharge, contaminant transport, and carbon cycling. However, it remains challenging to predict PF occurrence across large environmental gradients. Here, we developed a deep learning (DL) model to estimate event‐scale soil water flow velocity and the probability of PF occurrence using high‐frequency soil moisture and precipitation data from 33 sites across the National Ecological Observatory Network. The model demonstrated high skill in predicting the binary occurrence of PF (91% F1‐score; 85% accuracy) but the performance was limited in predicting soil water velocity ( R 2 = 0.31). We found that precipitation characteristics (duration, volume, and intensity) were the most important predictors for soil water velocity. Among the non‐precipitation event variables, sand content showed relatively high predictive skill, though differences among non‐event climate variables were generally modest. Lower sand content was associated with increased predicted soil water velocity, a finding that highlights the role of soil structure in producing more non‐uniform flow, which contrasts with traditional uniform flow models. Projecting a reduced DL model under both moderate and high‐emissions future climate scenarios (2060–2099 Representative Concentration Pathways 4.5 and 8.5), we found ∼7.3% increase under RCP4.5 and ∼15% under RCP8.5 of soil water velocities compared to the historical simulation, while modeled likelihood of PF changed little. These findings suggest climate change is not making PF more frequent, but it is making existing PF pathways more efficient with important consequences for associated nutrient and contaminant transport under climate change. Plain Language Summary Water movement in soil is critical for water quality. While often modeled as a uniform flow process, in reality water moves rapidly through cracks and burrows in what is called “preferential flow” (PF), which limits natural filtration and can transport pollutants. We developed a deep learning model, trained on data from 33 U.S. sites, to predict when and how fast this PF occurs based on precipitation, soil, and climate data. The model showed that precipitation characteristics (duration, intensity, volume) were the most important predictors of PF. Lower soil sand content/higher clay content was associated with faster water flow, likely due to clay soils forming aggregates and cracks that water moves through rather than infiltrating uniformly. Further analyses based on climate projections suggest that the speed at which PF occurs will become more rapid under future climate scenarios compared to historical simulation. This highlights the need to represent PF in soil water models when assessing future water quality. Key Points The effect of precipitation peak intensity on soil water velocities declined with increasing precipitation intensity Antecedent soil moisture failed to predict preferential flow (PF), contrasting the high predictive power of sand content Climate predictions suggest that soil water velocities through PF paths will increase ∼15% by 2099

Li, Bonan↗

Interannual variability and trends of summertime PM2.5-based air quality in the Intermountain West

Abstract Summertime air quality is a growing public health concern in the populated region of Northern Utah. Whereas winter air pollution is highly linked with local atmospheric temperature inversions associated with upper atmospheric high-pressure and radiational cooling in valleys, the relationship between climate factors and the frequency of poor air quality during summer is still unknown. Analyzing the last 20 years of data, we demonstrated that summertime unhealthy days (as defined by PM2.5 air quality index level) in Northern Utah highly correlate with the number of dry-hot days, wildfire size, and an upper atmospheric ridge over the Northwestern United States. The persistent atmospheric ridge enhances lightning-caused fire burned areas in northwestern states and then transports the wildfire smoke toward Northern Utah. Similarly, climate model simulations confirm observational findings, such as an increasing trend of the upper atmospheric ridge and summertime dry days in the northwestern states. Such metrics developed in this study could be used to establish longer-term monitoring and seasonal forecasting for air quality and its compounding factors, which is currently limited to forecasting products for only several days.

54 ENVIRONMENTAL SCIENCES↗

Technical note: AQMEII4 Activity 1: evaluation of wet and dry deposition schemes as an integral part of regional-scale air quality models

We present in this technical note the research protocol for phase 4 of the Air Quality Model Evaluation International Initiative (AQMEII4). This research initiative is divided into two activities, collectively having three goals: (i) to define the current state of the science with respect to representations of wet and especially dry deposition in regional models, (ii) to quantify the extent to which different dry deposition parameterizations influence retrospective air pollutant concentration and flux predictions, and (iii) to identify, through the use of a common set of detailed diagnostics, sensitivity simulations, model evaluation, and reduction of input uncertainty, the specific causes for the current range of these predictions. Activity 1 is dedicated to the diagnostic evaluation of wet and dry deposition processes in regional air quality models (described in this paper), and Activity 2 to the evaluation of dry deposition point models against ozone flux measurements at multiple towers with multiyear observations (to be described in future submissions as part of the special issue on AQMEII4). The scope of this paper is to present the scientific protocols for Activity 1, as well as to summarize the technical information associated with the different dry deposition approaches used by the participating research groups of AQMEII4. In addition to describing all common aspects and data used for this multi-model evaluation activity, most importantly, we present the strategy devised to allow a common process-level comparison of dry deposition obtained from models using sometimes very different dry deposition schemes. The strategy is based on adding detailed diagnostics to the algorithms used in the dry deposition modules of existing regional air quality models, in particular archiving diagnostics specific to land use–land cover (LULC) and creating standardized LULC categories to facilitate cross-comparison of LULC-specific dry deposition parameters and processes, as well as archiving effective conductance and effective flux as means for comparing the relative influence of different pathways towards the net or total dry deposition. This new approach, along with an analysis of precipitation and wet deposition fields, will provide an unprecedented process-oriented comparison of deposition in regional air quality models. Examples of how specific dry deposition schemes used in participating models have been reduced to the common set of comparable diagnostics defined for AQMEII4 are also presented.

54 ENVIRONMENTAL SCIENCES↗

Evaluating Machine Learning-Based MRI Reconstruction Using Digital Image Quality Phantoms

Quantitative and objective evaluation tools are essential for assessing the performance of machine learning (ML)-based magnetic resonance imaging (MRI) reconstruction methods. However, the commonly used fidelity metrics, such as mean squared error (MSE), structural similarity (SSIM), and peak signal-to-noise ratio (PSNR), often fail to capture fundamental and clinically relevant MR image quality aspects. To address this, we propose evaluation of ML-based MRI reconstruction using digital image quality phantoms and automated evaluation methods. Our phantoms are based upon the American College of Radiology (ACR) large physical phantom but created in k-space to simulate their MR images, and they can vary in object size, signal-to-noise ratio, resolution, and image contrast. Our evaluation pipeline incorporates evaluation metrics of geometric accuracy, intensity uniformity, percentage ghosting, sharpness, signal-to-noise ratio, resolution, and low-contrast detectability. We demonstrate the utility of our proposed pipeline by assessing an example ML-based reconstruction model across various training and testing scenarios. The performance results indicate that training data acquired with a lower undersampling factor and coils of larger anatomical coverage yield a better performing model. The comprehensive and standardized pipeline introduced in this study can help to facilitate a better understanding of the performance and guide future development and advancement of ML-based reconstruction algorithms.

47 OTHER INSTRUMENTATION↗

Existence of a robust optimal control process for efficient measurements in a two-qubit system

The verification of quantum entanglement is essential for quality control in quantum communication. In this work we propose an efficient protocol to directly verify the two-qubit entanglement of a known target state through a single-expectation-value measurement. Our method provides exact entanglement quantification using the concurrence measure without performing quantum state tomography. We prove the existence of a unitary transformation that drives a known initial state of a two-qubit system to a designated final state, where the trace over a chosen observable directly yields the concurrence of the initial state. Furthermore, we implement an optimal control process of that transformation and demonstrate its effectiveness through numerical simulations. We also show that this process is robust to environmental noise. Our approach offers advantages in directly verifying entanglement with low circuit depth, making it suitable for industrial-scale quality control of entanglement generation. Our results presented here provide mathematical justification for our earlier computational experiments.

Rodriguez, Ricardo [McPherson Coll.] (ORCID:000000↗

Multiple Pathways of Influence for Tightly and Loosely Structured Organizations: Implications for Systems Resilience

Organizations play a key role in supporting various societal functions, ranging from environmental governance to the manufacturing of goods. Here, the behaviors of organization are impacted by various influences, including information, technology, authority, economic leverage, historical experiences, and external factors, such as regulations. This paper introduces a generalized framework, focused on the relative structure of an organization (tight vs. loose), that can be used to understand how different influence pathways can impact decision-making within differently structured organizations. This generalized framework is then translated into a modeling and simulation platform to support and assess implications of these structural differences in resilience to disinformation (measured by organizational behaviors of timeliness and inclusion of quality information) using a systems dynamics approach Preliminary results indicate that a tightly structured organization may be less timely at processing information but could be more resilient against using poor quality information in organizational decisions compared to a loosely structured organization. Ongoing work is underway to understand the robustness of these findings and to validate current model design activities with empirical insights.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Revealing the Crystallization Pathways of Mixed‐Halide Low‐Dimensional Perovskites: A First Step Toward Solar Cell Applications

Ruddlesden–Popper perovskites (RPPs) are promising materials for optoelectronic devices. While iodide‐based RPPs are well‐studied, the crystallization of mixed‐halide RPPs remains less explored. Understanding the factors affecting their formation and crystallization are vital for optimizing morphology, phase purity, and orientation, which directly impact device performance. Here, we investigate the crystallization and properties of mixed‐halide RPPs (PEA) 2 FA n−1 Pb n (Br 1/3 I 2/3 ) 3n + 1 (PEA = C 6 H 5 (CH 2 ) 2 NH 3 + and FA = CH(NH 2 ) 2 + ) (n = 1, 5, 10) using DMSO ((CH 3 ) 2 SO) or NMP (OC 4 H 6 NCH 3 ) as cosolvents and MACl (MA = CH 3 NH 3 + ) as an additive. For the first time, the presence of planar defects in RPPs is directly observed by in situ grazing‐incidence wide‐angle X‐ray scattering (GIWAXS) and confirmed through the simulation of the patterns that matched the experimental. GIWAXS data also reveals that DMSO promotes higher crystallinity and vertical orientation, while MACl enhances crystal quality but increases halide segregation, shown here by nano X‐ray fluorescence (nano‐XRF) experiments. For low‐n RPPs, orientation is crucial for solar cell efficiency, but its impact decreases with increasing n. Our findings provide insights into optimizing mixed‐halide RPPs, guiding strategies to improve crystallization, phase control, and orientation for better performance not only in solar cells but also in other potential optoelectronic devices.

Guaita, Maria G D↗

Scientific Foundations and Approaches for Qualification of Additively Manufactured Structural Components

Additive manufacturing (AM) maintains a wide process window that enables complex designs otherwise unattainable via conventional production technologies. However, the lack of confidence in qualifying AM parts that leverage AM process–structure–property–performance (PSPP) relationships stymies design optimization and adoption of AM. While continuing efforts to map fundamental PSPP relationships that cover the potential design space, we first need pragmatic and then long-term solutions that overcome challenges associated with qualifying AM-designed parts. Two pragmatic solutions include: (1) AM material specifications to substantiate process reproducibility, and (2) component risk categorization to associate system risk relative to part performance and required part quality. A novel qualification paradigm under development involves efficient prediction of part performance over wide-ranging PSPP relationships through targeted testing and computational simulation. Here this paper describes projects at Sandia National Laboratories on PSPP relationship discovery, these pragmatic approaches, and the novel qualification approach.

36 MATERIALS SCIENCE↗

Optimization of key energy and performance metrics for drug product manufacturing

During the development of pharmaceutical manufacturing processes, detailed systems-based analysis and optimization are required to control and regulate critical quality attributes within specific ranges, to maintain product performance. As discussions on carbon footprint, sustainability, and energy efficiency are gaining prominence, the development and utilization of these concepts in pharmaceutical manufacturing are seldom reported, which limits the potential of pharmaceutical industry in maximizing key energy and performance metrics. Based on an integrated modeling and techno-economic analysis framework previously developed by the authors, this study presents the development of a combined sensitivity analysis and optimization approach to minimize energy consumption while maintaining product quality and meeting operational constraints in a pharmaceutical process. The optimal input process conditions identified were validated against experiments and good agreement resulted between simulated and experimental data. Here, the results also allowed for a comparison of the capital and operational costs for batch and continuous manufacturing schemes under nominal and optimized conditions. Using the nominal batch operations as a basis, the optimized batch operation results in a 71.7% reduction of energy consumption, whereas the optimized continuous case results in an energy saving of 83.3%.

59 BASIC BIOLOGICAL SCIENCES↗

Accelerated annealing of colloidal crystal monolayers by means of cyclically applied electric fields

Abstract External fields are commonly applied to accelerate colloidal crystallization; however, accelerated self-assembly kinetics can negatively impact the quality of crystal structures. We show that cyclically applied electric fields can produce high quality colloidal crystals by annealing local disorder. We find that the optimal off-duration for maximum annealing is approximately one-half of the characteristic melting half lifetime of the crystalline phase. Local six-fold bond orientational order grows more rapidly than global scattering peaks, indicating that local restructuring leads global annealing. Molecular dynamics simulations of cyclically activated systems show that the ratio of optimal off-duration for maximum annealing and crystal melting time is insensitive to particle interaction details. This research provides a quantitative relationship describing how the cyclic application of fields produces high quality colloidal crystals by cycling at the fundamental time scale for local defect rearrangements; such understanding of dynamics and kinetics can be applied for reconfigurable colloidal assembly.

36 MATERIALS SCIENCE↗

Challenges in Continuous In-Field Critical Current Testing of High-Temperature Superconducting Tapes: Thermal and Mechanical Perspectives

High-temperature superconductors (HTS) are essential for ultra-high-field applications requiring exceptional current-carrying capacity under extreme conditions. However, systematic characterization of critical current in long-length conductors remains challenging due to complex thermal, electromag netic, and mechanical interactions during continuous testing. This study reports the development of a continuous in-field magnetization testing system for position-dependent critical current measurement in HTS tapes at 20 K under 7.5 T fields applied normal to the tape plane, enabling identification of performance-limiting regions that could compromise magnet stability. Here, the system addresses two fundamental challenges inherent to cryogenic reel to-reel testing. First, thermal management requires continuous cooling of a moving conductor to 20 K, achieved through liquid nitrogen precooling combined with a 100 W@20 K Gifford McMahon cryocooler. Second, screening currents in high fields generate Lorentz forces that induce twisting, bowing, and potential delamination. To mitigate these risks, we propose mechanical reinforcement and active current density suppression strategies. Numerical simulations using the stream function formulation reveal four primary failure modes: frictional heating at guide interfaces, unstable equilibria causing deformation, transverse current-induced stresses at guide transitions, and unsupported forces in vertical spans. Our mitigation strategies include PTFE coated guides to minimize friction, spring-loaded stabilization mechanisms to maintain tape alignment, controlled pre-heating using the liquid nitrogen thermal jacket to suppress critical current at stress points, and optimized guide positioning to minimize force accumulation. The experimental system is nearing completion, with testing planned to commence within two months. Preliminary validation at 65 K under 0.5 T demonstrates strong correlation between simulation-predicted mechanical instabilities and observed critical current variations during conductor tran sitions through the measurement region. These findings establish a robust foundation for quality assurance protocols essential to next-generation superconducting magnet applications.

Chen, Siwei [Princeton Plasma Physics Laboratory (↗

Test Points for Online Monitoring of Quantum Circuits

Noisy Intermediate-Scale Quantum (NISQ) computers consisting of tens of inherently noisy quantum bits (qubits) suffer from reliability problems. Qubits and their gates are susceptible to various types of errors. Due to limited numbers of qubits and high error rates, quantum error correction cannot be applied. Physical constraints of quantum hardware including the error rates are used to guide the design and the layout of quantum circuits. The error rates determine the selection of qubits and their operations. The resulting circuit is executed on the quantum computer. This study explores the risk of unexpected changes in the error rates of NISQ computers post-calibration. We show that unexpected changes in error rates can alter the output state of a quantum circuit. To detect these changes, we propose the insertion of test points into the quantum circuit to enable online monitoring of the physical qubit behavior. We utilize classical, superposition, and uncompute test points. Furthermore, we use a gate error coverage metric to assess the quality of the tests. We verify the effectiveness of the proposed scheme on different IBM quantum computers (IBM Q), in addition to a noisy simulation that shows the scalability of the proposed approach.

97 MATHEMATICS AND COMPUTING↗

Design-Technology Co-Optimization for NVM-based Neuromorphic Processing Elements

An emerging use-case of machine learning (ML) is to train a model on a high-performance system and deploy the trained model on energy-constrained embedded systems. Neuromorphic hardware platforms, which operate on principles of the biological brain, can significantly lower the energy overhead of a machine learning inference task, making these platforms an attractive solution for embedded ML systems. In this paper, we present a design-technology tradeoff analysis to implement such inference tasks on the processing elements (PEs) of a Non-Volatile Memory (NVM)-based neuromorphic hardware. Through detailed circuit-level simulations at scaled process technology nodes, we show the negative impact of technology scaling on the information-processing latency, which impacts the quality-of-service (QoS) of an embedded ML system. At a finer granularity, the latency inside a PE depends on 1) the delay introduced by parasitic components on its current paths, and 2) the varying delay to sense different resistance states of its NVM cells. Based on these two observations, we make the following three contributions. First, on the technology front, we propose an optimization scheme where the NVM resistance state that takes the longest time to sense is set on current paths having the least delay, and vice versa, reducing the average PE latency, which improves the QoS. Second, on the architecture front, we introduce isolation transistors within each PE to partition it into regions that can be individually power-gated, reducing both latency and energy. Finally, on the system-software front, we propose a mechanism to leverage the proposed technological and architectural enhancements when implementing a machine-learning inference task on neuromorphic PEs of the hardware. Evaluations with a recent neuromorphic hardware architecture show that our proposed design-technology co-optimization approach improves both performance and energy efficiency of machine-learning inference tasks without incurring high cost-per-bit.

42 ENGINEERING↗