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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 181 records · Page 10

A novel conditional generative model for efficient ensemble forecasts of state variables in large-scale geological carbon storage

Integrating monitoring data to efficiently update reservoir pressure and CO 2 plume distribution forecasts presents a significant challenge in geological carbon storage (GCS) applications. Inverse modeling techniques are commonly used to fuse observational data and refine reservoir model parameters, thereby improving state variable forecasts. However, these techniques often rely on linear or Gaussian assumptions, which can limit their effectiveness in accurately predicting state variables. Moreover, simulating large-scale three-dimensional (3D) GCS problems is computationally expensive, making iterative runs in inverse problems prohibitive. To address these challenges, we propose a conditional generative model utilizing the score-based diffusion method for real-time 3D pressure and saturation field distribution predictions. Our approach involves solving the score function with a mini-batch-based Monte Carlo estimator to generate labeled data. This data is subsequently employed to train a fully connected neural network, enabling it to learn the conditional sample generator within a supervised learning framework. This method enables the rapid generation of a large ensemble of predictions, facilitating comprehensive uncertainty quantification of state variables. Here we applied our method to forecast the dynamic 3D distributions of pressure and saturation fields over a 30-year injection period. The statistical assessment with low root mean square error (RMSE) values demonstrates that our method can accurately predict the spatiotemporal distributions of both pressure and saturation fields. Moreover, the developed conditional generative model shows high computational efficiency by generating 100 ensemble forecasts of 3D state variables in less than 10 min. The consistency between ensemble averages and ground truth values further illustrates the model’s capability to capture state variable dynamics during the CO 2 plume injection process. Notably, the ground truth values fall within the ensemble forecasts, indicating that our uncertainty quantification effectively captures variability and potential noise in the observations. Thus, the developed conditional generative model proves to be a more efficient, accurate, and practical tool for GCS applications, facilitating timely risk analysis and informed decision-making.

58 GEOSCIENCES↗

Enhancing nuclear data validation analysis by using machine learning

In this work, we demonstrate how machine learning (ML) techniques can be used as an auxiliary tool for nuclear data validation analysis. The output of the ML analysis can inform evaluators and validators on the quality, or lack thereof, of specific nuclear data and benchmark experiments with respect to simulating these experimental benchmark values. To this end, measured and simulated effective neutron multiplication factors, k eff , of 875 selected ICSBEP critical assemblies and the latter's sensitivities with respect to nuclear data as well as benchmarks' features (e.g., material nuclide, core geometry) are used as input for a random forest (RF) regression model. The RF is used to encode the complex inter-dependencies between thousands of nuclear data features (i.e., sensitivity profiles and aspects describing the measurements) and 875 simulated and experimental k eff values in order to understand what nuclear data features are most informative for predicting bias. The complexity of relationships and high-dimensional space is difficult-to-impossible to search fully using simply expert judgment. As a first proof-of-concept—step, it is demonstrated that this technique is able to correctly trace large discrepancies between simulated and experimental k eff back to fabricated shortcomings in nuclear data that were perturbed to simulated k eff values. In a second, real-case scenario, step, the RF algorithm is used to validate the ENDF/B-VIII.0 library in comparison to ENDF/B-VII.1 nuclear data. One case is showcased where the chosen ML algorithms highlighted nuclear data (the 19 F(n,inl) cross section from 0.4–0.9 MeV) that are shown to be problematic by comparing them to associated differential experimental data and nuclear data from other libraries. In addition to that, it is shown that the RF results point towards poor benchmark experiments and associated underestimated uncertainties (e.g., the PU-SOL-THERM-028 series). However, using the RF algorithm for validating nuclear data with respect to k eff is currently limited to pinpointing groups of questionable nuclear data due to the inherent correlations between features introduced by the nuclear data themselves and how k eff is simulated. Due to this, we recommend that the ML methods presented be used to augment—rather than replace—the expert knowledge of evaluators and validators.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Toward reducing uncertainty quantification costs in DEM models of particulate flow: Testing simple, sensitivity-based, forward uncertainty propagation techniques

The performance of two conceptually-simple uncertainty quantification techniques are tested against the rigorous nested-loop sampling technique of Roy and Oberkampf (Comput Methods Appl Mech Eng, 200: 2131–2144, 2011) (herein called full-sampling) using two very small-scale DEM-based models of particulate flow (one gas-solid flow and one granular flow). The first simplified forward uncertainty propagation technique, reduced-sampling, uses a sensitivity analysis to eliminate uncertain inputs that have little impact on the model output prior to nested-loop sampling. The second technique, boundary-sampling, uses a sensitivity analysis to inform the selection of two bounding cases for each key model output. In conclusion, the uncertainties in the model outputs obtained via the reduced- and boundary-sampling methods agree well with those from full-sampling for both the gas-solid and granular flow models while yielding computational savings of 65–75% (reduced sampling) and 94–97% (boundary sampling).

42 ENGINEERING↗

Determination of the Maturation Status of Dendritic Cells by Applying Pattern Recognition to High-Resolution Images

The maturation or activation status of dendritic cells (DCs) directly correlates with their behavior and immunofunction. A common means to determine the maturity of dendritic cells is from high-resolution images acquired via scanning electron microscopy (SEM) or atomic force microscopy (AFM). While direct and visual, the determination has been made by directly looking at the images by researchers. Here we report a machine learning approach using pattern recognition in conjunction with cellular biophysical knowledge of dendritic cells to determine the maturation status of dendritic cells automatically. The determination from AFM images reaches 100% accuracy. The results from SEM images reaches 94.9%. The results demonstrate the accuracy of using machine learning for accelerating data analysis, extracting information, and drawing conclusions from high-resolution cellular images, paving the way for future applications requiring high-throughput and automation, such as cellular sorting and selection based on morphology, quantification of cellular structure, and DC-based immunotherapy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

How Noninnocent Spectator Species Improve the Oxygen Reduction Activity of Single-Atom Catalysts: Microkinetic Models from First-Principles Calculations

Graphene-based single-atom catalysts are promising alternatives to platinum-based catalysts for fuel cell applications. Different transition metals have been screened using electronic structure methods by estimating onset potentials from the most endergonic elementary reaction step. Here, we calculate onset potentials for the oxygen reduction reaction on metal atoms embedded in N-substituted graphene di-vacancies by virtue of first-principles-informed microkinetic analysis. We find that for more oxophilic metals (Cr, Fe, Mn, and Ru), purely thermodynamic models systematically underestimate onset potentials. Furthermore, the oxophilic metals (Cr, Fe, Mn, and Ru) are oxidized under reaction conditions, leading to an increase in activity compared to their reduced state. Importantly, coadsorbed O m H n species actively participate in the reaction, which requires a dynamic treatment of spectator species. These findings highlight the limitations of thermodynamic analyses for electrocatalytic processes, which commonly assume the same oxidation state for each metal, and show that deviations between computational and experimental onset potentials cannot be solely attributed to the shortcomings of the electronic structure methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Unprecedented Shifts in Hydrology Are Emerging Across California's Critical Basins: An Evaluation From 0.5 to 3.5°C

With advances in climate models and downscaling techniques, stakeholders anticipate high-resolution analysis to inform regional to local changes in water management. Here, we produce hydrologic projections from an ensemble of Earth System Models (ESMs) that were selected and downscaled to support California's 5th Climate Assessment. An ensemble of 19 ESMs was downscaled to a 3-km resolution across California using a statistical-dynamical downscaling approach and subsequently run through two calibrated hydrology models. Although California has been extensively studied in the context of climate change, we provide the first evaluation of the warming thresholds at which hydroclimate metrics demonstrate statistically significant shifts. We show that present-day to near-term warming levels in Klamath and Northern Sierra Nevada basins, which serve as a critical source of water for California, show statistically significant decreases in snowfall and peak snowpack and associated decreases in summer snowmelt and runoff. More generally, shifts in these hydroclimate metrics occur for intermediate elevation basins ranging from 1,315 to 1,455 m (4,314.3–4,773.6 ft), while the warming level of emergence is delayed for lower and higher elevation basins. We also find that several basins already demonstrate significant increases in 5- to 100-year runoff intensities, primarily due to the increasing influence of precipitation falling as rain. Hydroclimate metrics with trends that demonstrate near-term warming levels of emergence are reflected in reanalysis-based observations, suggesting California is entering a fundamentally different hydroclimate regime. While this will likely stress California's water management, the research provided can support when to implement adaptation efforts.

Bass, B. [Univ. of California, Los Angeles, CA (Un↗

Development and crystal structures of a potent second-generation dual degrader of BCL-2 and BCL-xL

Overexpression of BCL-xL and BCL-2 play key roles in tumorigenesis and cancer drug resistance. Advances in PROTAC technology facilitated recent development of the first BCL-xL/BCL-2 dual degrader, 753b, a VHL-based degrader with improved potency and reduced toxicity compared to previous small molecule inhibitors. Here, we determine crystal structures of VHL/753b/BCL-xL and VHL/753b/BCL-2 ternary complexes. The two ternary complexes exhibit markedly different architectures that are accompanied by distinct networks of interactions at the VHL/753b-linker/target interfaces. The importance of these interfacial contacts is validated via functional analysis and informed subsequent rational and structure-guided design focused on the 753b linker and BCL-2/BCL-xL warhead. This results in the design of a degrader, WH244, with enhanced potency to degrade BCL-xL/BCL-2 in cells. Using biophysical assays followed by in cell activities, we are able to explain the enhanced target degradation of BCL-xL/BCL-2 in cells. Most PROTACs are empirically designed and lack structural studies, making it challenging to understand their modes of action and specificity. Our work presents a streamlined approach that combines rational design and structure-based insights backed with cell-based studies to develop effective PROTAC-based cancer therapeutics.

59 BASIC BIOLOGICAL SCIENCES↗

Upstreamness and downstreamness in input–output analysis from local and aggregate information

Abstract Ranking sectors and countries within global value chains is of paramount importance to estimate risks and forecast growth in large economies. However, this task is often non-trivial due to the lack of complete and accurate information on the flows of money and goods between sectors and countries, which are encoded in input–output (I–O) tables. In this work, we show that an accurate estimation of the role played by sectors and countries in supply chain networks can be achieved without full knowledge of the I–O tables, but only relying on local and aggregate information, e.g., the total intermediate demand per sector. Our method, based on a rank-1 approximation to the I–O table, shows consistently good performance in reconstructing rankings (i.e., upstreamness and downstreamness measures for countries and sectors) when tested on empirical data from the world input–output database. Moreover, we connect the accuracy of our approximate framework with the spectral properties of the I–O tables, which ordinarily exhibit relatively large spectral gaps. Our approach provides a fast and analytically tractable framework to rank constituents of a complex economy without the need of matrix inversions and the knowledge of finer intersectorial details.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Characteristics of Vertical Ground Motions and Their Effect on the Seismic Response of Bridges in the Near-Field: A State-of-the-Art Review

Despite the evidence from past earthquakes and several numerical investigations demonstrating the detrimental impact of vertical ground motions (VGMs) on the integrity of bridge structures, incorporating their effects into seismic assessment and design procedures has traditionally been given limited consideration. Current codes utilize rather simplistic approaches to account for the concurrent effects of vertical and horizontal motions in structural performance evaluations, potentially leading to unconservative estimates of structural demands. This paper reviews the main features of VGMs and their effect on the seismic response of bridges. The methods and empirical models available to estimate vertical motions for design purposes are discussed, and research gaps and related research needs are identified. Finally, the emerging role of physics-based ground-motion simulations, as well as their limitations, in supporting future research and informing the development of simplified design procedures is examined. The main areas of interest for future research are identified in the need to carry out systematic sensitivity studies to gain insight into the main earthquake parameters that influence key VGMs features, understand the influence of soil nonlinearities on VGMs amplitude and frequency content, inform the development of empirical models that cover a range of site conditions and source-to-site distances where current models are poorly constrained, generate arrays of motions to update coherency models to properly inform the analysis of distributed infrastructure, investigate the impulsive character of VGMs, and assess the approximations made in estimating VGMs with 1D site response analyses. Furthermore, specific focus is laid on large-magnitude earthquakes in the near-field.

Asynchronous ground motion↗

SERS-based ssDNA composition analysis with inhomogeneous peak broadening and reservoir computing

Surface-enhanced Raman spectroscopy employed in conjunction with post-processing machine learning methods is a promising technique for effective data analysis, allowing one to enhance the molecular and chemical composition analysis of information rich DNA molecules. In this work, we report on a room temperature inhomogeneous broadening as a function of the increased adenine concentration and employ this feature to develop one-dimensional and two dimensional chemical composition classification models of 200 long single stranded DNA sequences. Afterwards, we develop a reservoir computing chemical composition classification scheme of the same molecules and demonstrate enhanced performance that does not rely on manual feature identification.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Diagnosing magnetic fields in cylindrical implosions with oblique proton radiography

Two experiments at the OMEGA Laser System used oblique proton radiography to measure magnetic fields in cylindrical implosions with and without an applied axial magnetic field. Although the goal of both experiments was to measure the magnitude of the compressed axial magnetic field in the core of the implosion, this field was obfuscated by two features in the coronal plasma produced by the compression beams: an azimuthal self-generated magnetic field and small length scale, high-amplitude structures attributed to collisionless effects. In order to understand these features, synthetic radiographs are generated using fields produced by 3D HYDRA simulations. These synthetic radiographs reproduce the features of the experimental radiographs with the exception of the small-scale structures. A direct inversion algorithm is successfully applied to a synthetic radiograph but is only partially able to invert the experimental radiographs in part because some protons are blocked by the field coils. The origins of the radiograph features and their dependence on various experimental parameters are explored. Furthermore, the results of this analysis should inform future measurements of compressed axial magnetic fields in cylindrical implosions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

An Integrated Risk Assessment Process of Safety-Related Digital I&C Systems in Nuclear Power Plants

Upgrading the existing analog instrumentation and control (I&C) systems to state-of-the-art digital I&C (DI&C) systems will greatly benefit existing light water reactors. However, the issue of software common cause failure (CCF) remains an obstacle in terms of qualification for digital technologies. Existing analyses of CCFs in I&C systems mainly focus on hardware failures. With the application and upgrading of new DI&C systems, design flaws could cause software CCFs to become a potential threat to plant safety, considering that most redundancy designs use similar digital platforms or software in their operating and application systems. With complex multilayer redundancy designs to meet the single failure criterion, these I&C safety systems are of particular concern in U.S. Nuclear Regulatory Commission licensing procedures. In Fiscal Year 2019, the Risk-Informed Systems Analysis (RISA) Pathway of the U.S. Department of Energy’s Light Water Reactor Sustainability Program initiated a project to develop a risk assessment strategy for delivering a strong technical basis to support effective, licensable, and secure DI&C technologies for digital upgrades and designs. An integrated risk assessment for the DI&C process was proposed for this strategy to identify potential key digital-induced failures, implement reliability analyses of related digital safety I&C systems, and evaluate the unanalyzed sequences introduced by these failures (particularly software CCFs) at the plant level. Here this paper summarizes these RISA efforts in the risk analysis of safety-related DI&C systems at Idaho National Laboratory.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Simulation of Channel Flow with Square Ribs for Blanket First-Wall Cooling: Geometry-Specific Tuning of k-ω Model Using Adjoint Method

Cooling of the plasma-facing first wall is challenging in the design of blanket components because of the high heat flux (on the order of 𝑀𝑊/𝑚2) from the plasma, especially when a low thermal mass medium like helium is chosen as the coolant. Therefore, heat transfer enhancement in which the convective heat transfer rate is augmented by the addition of turbulence-promoting structures becomes a key initiative for providing sufficient cooling capability with helium. Previously, computational fluid dynamics simulations had been performed on pipe flows with different transverse and longitudinal ribbed geometries at Oak Ridge National Laboratory to compare the enhancement performance among different ribbed geometries. Rib shape morphing had been conducted to obtain an optimized rib profile. In the work presented here, the adjoint method is adopted in the ANSYS Fluent solver for turbulence model augmentation, and the Generalized k-ω (GEKO) turbulence model is employed because of its ability of tuning the turbulence model. The Nusselt number and pressure drop obtained from the channel flow with bottom ribbed wall experiments are used as the targets. Sensitivity analysis provides information as guidance to improve the turbulence model accuracy. The augmented GEKO model is tuned for the studied ribbed channel geometry and flow conditions, providing improved predictive accuracy within this context. Extension to other configurations offers potential but may require additional tuning and validation.

Xu, Tracy [ORNL] (ORCID:0009000193700887)↗

Occupancy schedule development and its effect on OpenStudio prototype college building model

College buildings have unique characteristics compared with school buildings. Therefore, defining the realistic occupancy schedule in a prototype college building has significant research opportunities. In this study, the actual operating schedules of each space type were collected and generated based on the class reservation schedule and compared with the previous reference schedule (primary/secondary school). Here, the schedules were analyzed for their effect on the OpenStudio prototype college building model. The findings highlight that the use of a typical school building schedule in a college building impairs the granularity of information. The analysis shows significant differences between the previous occupancy schedule and the updated occupancy schedule of the college building, leading to a considerable decrease in occupancy density. Furthermore, the effect of these occupancy pattern changes on the prototype building model is examined. The variations were observed in minimum ventilation requirements, the average mechanical ventilation rate, and energy consumption attributed to changes in occupancy density.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Natural variation and improved genome annotation of the emerging biofuel crop field pennycress ( Thlaspi arvense )

The Brassicaceae family comprises more than 3,700 species with a diversity of phenotypic characteristics, including seed oil content and composition. Recently, the global interest in Thlaspi arvense L. (pennycress) has grown as the seed oil composition makes it a suitable source for biodiesel and aviation fuel production. However, many wild traits of this species need to be domesticated to make pennycress ideal for cultivation. Molecular breeding and engineering efforts require the availability of an accurate genome sequence of the species. Here, we describe pennycress genome annotation improvements, using a combination of long- and short-read transcriptome data obtained from RNA derived from embryos of 22 accessions, in addition to public genome and gene expression information. Our analysis identified 27,213 protein-coding genes, as well as on average 6,188 biallelic SNPs. In addition, we used the identified SNPs to evaluate the population structure of our accessions. The data from this analysis support that the accession Ames 32872, originally from Armenia, is highly divergent from the other accessions, while the accessions originating from Canada and the United States cluster together. When we evaluated the likely signatures of natural selection from alternative SNPs, we found 7 candidate genes under likely recent positive selection. These genes are enriched with functions related to amino acid metabolism and lipid biosynthesis and highlight possible future targets for crop improvement efforts in pennycress.

59 BASIC BIOLOGICAL SCIENCES↗

Quantification of the Radiative Effect of Aerosol–Cloud Interactions in Shallow Continental Cumulus Clouds

The indirect radiative effect of aerosol variability on shallow cumulus clouds is realized in nature with considerable concurrent meteorological variability. Large-eddy simulations constrained by observations at a continental site in Oklahoma are performed to represent the variability of different meteorological states on days with different aerosol conditions. The total radiative effect of this natural covariation between aerosol and other meteorological drivers of total cloud amount and albedo is quantified. The changes to these bulk quantities are used to understand the response of the cloud radiative effect to aerosol–cloud interactions (ACI) in the context of concurrent processes, as opposed to attempting to untangle the effect of individual processes on a case-by-case basis. Mutual information (MI) analysis suggests that meteorological variability masks the strength of the relationship between cloud drop number concentration and the cloud radiative effect. This is shown to be mostly due to variation in solar zenith angle and cloud field horizontal heterogeneity masking the relationship between cloud drop number and cloud albedo. By combining MI and more traditional differential analyses, a framework to identify important modes of covariation between aerosol, clouds, and meteorological conditions is developed. This shows that accounting for solar zenith angle variation and implementing an albedo bias correction increases the detectability of the radiative effects of ACI in simulations of shallow cumulus.

54 ENVIRONMENTAL SCIENCES↗

INTEGRATED RISK ASSESSMENT OF DIGITAL I&C SAFETY SYSTEMS FOR NUCLEAR POWER PLANTS

Upgrading the existing analog instrumentation and control (I&C) systems to state-of-the-art digital I&C (DI&C) systems provides the foremost means to improve performance and reduce costs for existing light-water reactors (LWRs). However, qualification of digital technologies remains a challenge?especially the issue of software common cause failure (CCF), which has been difficult to address. Existing analyses of CCFs in I&C systems mainly focus on hardware failures. With the application and upgrading of new DI&C systems, software CCFs due to design flaws might become a potential threat to plant safety, considering that most redundancy designs use similar digital platforms or software in their operating and application systems. With complex multi-layer redundancy designs to meet the single failure criterion, these I&C safety systems are of particular concern in U.S. Nuclear Regulatory Commission (NRC) licensing procedures. In 2019, the Risk-Informed Systems Analysis (RISA) Pathway of the U.S. Department of Energy?s (DOE?s) Light Water Reactor Sustainability (LWRS) Program initiated a project to develop a risk assessment strategy for delivering a strong technical basis to support effective, licensable, secure DI&C technologies for digital upgrades/designs. An integrated risk assessment for the DI&C (RADIC) process was proposed for this strategy to identify potential key digital-induced failures, implement reliability analyses of related digital safety I&C systems, and evaluate the unanalyzed sequences introduced by these failures (particularly software CCFs) at the plant level. This paper summarizes these RISA efforts in the risk analysis of safety-related DI& systems at Idaho National Laboratory.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Spectrometer-free quantitative vapor sensing and classification via spatiotemporal imaging of porous silicon metasurfaces

Metasurfaces offer a compact platform for optical vapor sensing, but their practical deployment has been limited by weak evanescent light–matter interactions and reliance on spectrally resolved instrumentation. Here, we report porous silicon (pSi) metasurfaces for spectrometer-free quantitative detection of volatile organic compounds (VOCs) with strongly enhanced light–matter interaction. The engineered porosity increases sensitivity by >100× relative to non-porous dielectric metasurfaces, enabling limits of detection of 1.65 ppm for methanol and 9.1 ppm for ethanol across a broad dynamic range (<10 ppm to >103 ppm). Imaging-based readout provides a lightweight, spectrometer-free pathway for real-time quantitative sensing. Beyond quantitative detection, the mesoporous architecture introduces adsorption–desorption kinetics as an additional information channel. Analysis of the resulting spatiotemporal signatures enables kinetic fingerprinting without reliance on infrared spectral features or surface functionalization, and a lightweight machine-learning classifier differentiates acetone, methanol, ethanol, and isopropanol with 91.6% accuracy. These results establish porous metasurfaces as spatiotemporal sensing elements that couple quantitative vapor detection with kinetic fingerprinting through real-time dynamical responses, enabling low-cost, high-performance optical sensors.

Dash, Tomoshree [Clemson University]↗