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At least 1,135 records · Page 63

Reducing Memory Consumption in Calico with Shared Memory

This document details the work to reduce memory consumption in Calico. Calico is SimTools’ Constructive Solid Geometry (CSG) and geometry painting library. It is primarily used to paint material volume fractions in the Eulerian meshes of the physics codes. Calico provides point-in-body checks for the geometry supplied by an Oso model, which are then aggregated by the host codes. In addition, Calico can be used to build Oso models and is used by Ingen for that purpose. Oso models, and thus Calico, provide support for various CSG primitives such as spheres, cylinders, surfaces generated by rotating tabular curve data, and STL files as well as binary combinations of those primitives. Prior to refactoring Calico will run out of memory on CTS-1 machines when 36 MPI ranks are used per node when reading STL models on the order of 1.5 GB. This limitation is a bottleneck in designer workflow. This problem has been alleviated through the use of data structures to both reduce memory consumption and to leverage MPI-3 shared memory. This report details the data structures targeted for refactoring in Calico, the methods and implementation details for reducing memory consumption and leveraging shared memory, and results for one test problem. Results show a memory reduction when loading a 1 GB STL file by a factor of 27.5, from 93.4 to 3.4 GB.

97 MATHEMATICS AND COMPUTING↗

Scalability of Real-time Distribution Models

This work will focus on developing the capabilities and validating the models for a sub transmission network with multiple feeders and microgrids. To achieve this scale of Hardware-in-the-loop (HitL) simulation, it is necessary to federate and collaborate. The work aims to design the large-scale feeder models to allow federation with complementary testbeds in the future. The feeder would be designed to be reconfigurable to put the system into a variety of modes. Aggregators models will be included in each distribution network’s federate to take control actions and interact with the management systems. Lastly, the feeder model will support large scale resilience studies involving complex Distributed Energy Resources (DER) controls, microgrid studies and emulation of complex data flows in future grid architectures.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Urban Traveler - Changes and Impacts: Mobility Energy Productivity (MEP) Metric

In response to the need to assess fundamental improvements in mobility as technology provides new modes, methods and opportunities in urban areas to connect people with goods, services and employment, a mobility-energy productivity (MEP) metric has been developed. The MEP metric fundamentally measures the potential of a multi-modal system to connect people to a variety of services and activities that define a high-quality of life. The MEP metric is measured relative to the cost, convenience and energy needed to provide connectivity. Fundamentally derived from accessibility theory, the MEP metric advances practice by using readily available travel time data (either from web-based APIs or outputs from an urban transportation model) combined with established parameters that reflect the cost, and energy intensity of various travel modes, along with relative frequency of activity engagement. The construction of the MEP metric allows for aggregation and disaggregation to the appropriate spatial, modal, and trip purpose resolution, as analysis needs dictate. The MEP metric could be used to compare alternative futures related to technology, infrastructure investment, or policy, providing a much needed tool for planners, researchers, and analysts.

30 DIRECT ENERGY CONVERSION↗

Validation of an Erythema-Weighted UV Model Using Broadband Solar Irradiance Measurements From Eleven U.S. Sites: Preprint

Erythema-weighted UV solar irradiance (UV-E) has a potential impact on human health if the recommended maximum exposure times are exceeded. In spite of this, it is not measured at most sites that measure Global Horizontal Irradiance (GHI). However, since UV-E is highly correlated with GHI and total ozone content it can be estimated from this information with sufficient accuracy to assisst in public health recommendations. The Power Model (PM) provides a simple method to estimate the erythema-weighted UV irradiance (UV-E) from measured GHI, total ozone column and air mass. In this work, the performance of the PM method is assessed using high-quality data from 11 sites in the continental U.S. (part of SURFRAD and SOLRAD networks) and total ozone estimates publicly available from the MERRA-2 re-analysis database. A three year period (2021- 2023) at 1-minute frequency is considered. The results (for time aggregations of 5 and 60 minutes) show a high Pearson's correlations (> 0.99), consistently positive mean bias deviations (below 13%) and dispersions in the 8-19% range at all sites. Relative values are expressed in terms of the corresponding measurement mean. The performance indicators remain consistent across time resolutions (5 or 60 minutes), suggesting that the model's performance is robust and not significantly affected by short-term variability (which is captured by GHI). Spatial patterns reveal higher biases and RMSD in northern and eastern locations. These values represent a significant improvement over widely used satellite-based global UV-E estimates and open the possibility of using the PM with satellite-based GHI estimates for operational UV-E mapping over the contiguous U.S. territory.

14 SOLAR ENERGY↗

Data, model inputs, and analysis scripts associated with a manuscript on stream intermittency controls across spatial scales in Pacific Northwest watersheds

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript "Hydroclimatic Memory and Watershed Template Shape Stream Intermittency: Multi-scale Attribution Using Process-based Simulation and Explainable ML" by Niroula et al. (2026), submitted to Water Resources Research (WRR). The study investigates the dominant controls on stream intermittency across local, reach, and watershed scales using a coupled process-based simulation and explainable machine-learning framework. Long-term daily simulations from the Advanced Terrestrial Simulator (ATS) were used to generate wetness states and ponded-depth responses over river-corridor cells. These ATS outputs were then aggregated across scales and used to train XGBoost (eXtreme Gradient Boosting) models. SHAP (SHapley Additive exPlanations) was applied to quantify the relative importance of hydroclimatic forcings, watershed template attributes, and antecedent-memory effects in shaping intermittency behavior. The analysis is carried out for three contrasting Pacific Northwest watersheds: Oak Creek (OCW), American River Watershed (ARW), and H.J. Andrews (HJA). Across these testbeds, the package contains ATS-ready watershed inputs, ATS run configuration and selected output files, model-evaluation data products, intermittency-analysis datasets, machine-learning target-feature tables, SHAP outputs, and notebooks used to organize, analyze, and visualize results. At a high level, the package documents a workflow in which ATS provides the physically based simulation backbone and explainable machine learning is used as a post-processing attribution tool. The contents are intended to support interpretation of the manuscript figures and results, provide context for how intermittency metrics were generated at multiple scales, and preserve the key artifacts needed to understand and reuse the analysis workflow. The package contains a high-level directory summary file (`summary.txt`) and four main content folders (1) `evaluation_plots` contains evaluation figures and supporting evaluation datasets; (2) `intermittency_plots` contains intermittency-focused analysis notebook and prepared datasets; (3) `ml-training-and-shap_values_plots` contains ML training inputs, SHAP outputs, and figure-generation notebooks; and (4) `watershed_mesh_and_ats_input` contains ATS model setup materials, forcing inputs, geometry, and selected run files. More specifically, the `evaluation_plots` folder contains the notebook used for ATS evaluation plotting and site-specific evaluation datasets. These include evapotranspiration and water-balance products for three watersheds, as well as an Oak Creek field-measurement discharge file. The `intermittency_plots` folder contains the notebook used for intermittency analysis and the prepared datasets used to analyze intermittent and non-intermittent wetness behavior across the study watersheds. The `ml-training-and-shap_values_plots` folder contains notebooks and outputs for the machine-learning and explainability workflow. This includes the main XGBoost and SHAP notebook(s), a beeswarm plotting notebook, target-feature tables for machine-learning training, SHAP summary tables, and per-sample SHAP value archives. The `watershed_mesh_and_ats_input` folder contains ATS-related watershed inputs and supporting materials. This includes mesh and shape products, ATS-readable LAI and meteorological forcing inputs, selected ATS spinup and transient-run files, and a watershed workflow example notebook. Subdirectories are organized by watershed where applicable.All files are .cpg (codepage files), .csv (comma-separated values), .dbf (database files), .exo (Exodus mesh format), .h5 (HDF5 format), .ipynb (Jupyter notebooks), .pkl (Python pickle), .prj (projection files), .sh (shell scripts), .shp (shapefile geometry), .shx (shapefile index), .txt (text files), or .xml (markup data).

Advanced Terrestrial Simulator↗

A comprehensive and synthetic dataset for global, regional, and national greenhouse gas emissions by sector 1970–2018 with an extension to 2019

To track progress towards keeping global warming well below 2 °C or even 1.5 °C, as agreed in the Paris Agreement, comprehensive up-to-date and reliable information on anthropogenic emissions and removals of greenhouse gas (GHG) emissions is required. Here we compile a new synthetic dataset on anthropogenic GHG emissions for 1970–2018 with a fast-track extension to 2019. Our dataset is global in coverage and includes CO 2 emissions, CH 4 emissions, N 2 O emissions, as well as those from fluorinated gases (F-gases: HFCs, PFCs, SF 6 , NF 3 ) and provides country and sector details. We build this dataset from the version 6 release of the Emissions Database for Global Atmospheric Research (EDGAR v6) and three bookkeeping models for CO 2 emissions from land use, land-use change, and forestry (LULUCF). We assess the uncertainties of global greenhouse gases at the 90 % confidence interval (5th–95th percentile range) by combining statistical analysis and comparisons of global emissions inventories and top-down atmospheric measurements with an expert judgement informed by the relevant scientific literature. We identify important data gaps for F-gas emissions. The agreement between our bottom-up inventory estimates and top-down atmospheric-based emissions estimates is relatively close for some F-gas species (~ 10 % or less), but estimates can differ by an order of magnitude or more for others. Our aggregated F-gas estimate is about 10 % lower than top-down estimates in recent years. However, emissions from excluded F-gas species such as chlorofluorocarbons (CFCs) or hydrochlorofluorocarbons (HCFCs) are cumulatively larger than the sum of the reported species. Using global warming potential values with a 100-year time horizon from the Sixth Assessment Report by the Intergovernmental Panel on Climate Change (IPCC), global GHG emissions in 2018 amounted to 58 ± 6.1 GtCO 2 eq. consisting of CO 2 from fossil fuel combustion and industry (FFI) 38 ± 3.0 GtCO 2 , CO 2 -LULUCF 5.7 ± 4.0 GtCO 2 , CH 4 10 ± 3.1 GtCO 2 eq., N2O 2.6 ± 1.6 GtCO 2 eq., and F-gases 1.3 ± 0.40 GtCO 2 eq. Initial estimates suggest further growth of 1.3 GtCO 2 eq. in GHG emissions to reach 59 ± 6.6 GtCO 2 eq. by 2019. Our analysis of global trends in anthropogenic GHG emissions over the past 5 decades (1970–2018) highlights a pattern of varied but sustained emissions growth. There is high confidence that global anthropogenic GHG emissions have increased every decade, and emissions growth has been persistent across the different (groups of) gases. There is also high confidence that global anthropogenic GHG emissions levels were higher in 2009–2018 than in any previous decade and that GHG emissions levels grew throughout the most recent decade. While the average annual GHG emissions growth rate slowed between 2009 and 2018 (1.2 % yr –1 ) compared to 2000–2009 (2.4 % yr –1 ), the absolute increase in average annual GHG emissions by decade was never larger than between 2000–2009 and 2009–2018. Our analysis further reveals that there are no global sectors that show sustained reductions in GHG emissions. There are a number of countries that have reduced GHG emissions over the past decade, but these reductions are comparatively modest and outgrown by much larger emissions growth in some developing countries such as China, India, and Indonesia. There is a need to further develop independent, robust, and timely emissions estimates across all gases. As such, tracking progress in climate policy requires substantial investments in independent GHG emissions accounting and monitoring as well as in national and international statistical infrastructures. The data associated with this article (Minx et al., 2021) can be found at https://doi.org/10.5281/zenodo.5566761.

54 ENVIRONMENTAL SCIENCES↗

Morphological changes in the cellulose and lignin components of biomass occur at different stages of steam pretreatment

Morphological changes to the different components of lignocellulosic biomass were observed as they occurred during steam pretreatment by placing a pressure reaction cell in a neutron beam and collecting time-resolved neutron scattering data. Changes to cellulose morphology occurred mainly in the heating phase, whereas changes in lignin morphology occurred mainly in the holding and cooling phases. During the heating stage, water is irreversibly expelled from cellulose microfibrils as the elementary fibrils coalesce. During the holding phase lignin aggregates begin to appear and they increase in size most noticeably during the cooling phase. This experiment demonstrates the unique information that in situ small angle neutron scattering studies of pretreatment can provide. This approach is potentially useful in optimizing the heating, holding and cooling stages of pretreatments to allow the exact size and nature of lignin aggregates to be controlled in order to enhance enzyme accessibility to cellulose and therefore the efficiency of biomass conversion.

09 BIOMASS FUELS↗

Results from the third Galaxy Serpent tabletop exercise demonstrating the utility of nuclear forensics libraries in support of an investigation

Galaxy Serpent is a virtual, web-based international ongoing series of tabletop exercises designed to mature the concept of National Nuclear Forensics Libraries (NNFL) and illustrate their utility in answering investigative questions or providing investigative leads as part of an investigation involving nuclear or other radioactive material (R/N) out of regulatory control (MORC). Two prior versions of the exercise have been conducted; the first utilizing surrogate data for spent nuclear fuel as the material of interest, and the second using synthetic sealed radioactive source data. Teams participating in the recently concluded third version of the exercise were provided with synthetic uranium ore concentrate (UOC) data mimicking actual data characteristics (e.g. trace element concentrations), which was used to compile a model NNFL. Teams decided how to organize and interpret the data they were provided, dealt with real world features such as missing data, and assessed discriminating attributes. Next, a hypothetical scenario involving three UOC samples found out of regulatory control was provided, and each team had to assess the self-consistency of the individual sources in the unknown data, and employ their model NNFL as a comparative assessment instrument to determine whether the three UOC materials in question were consistent with any of the types of materials in their library. In conclusion, the design of the exercise, methodologies utilized by participating teams, and aggregate results of the exercise will be presented, along with challenges encountered and benefits realized.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

UCH-L1 inhibition aggravates mossy fiber sprouting in the pentylenetetrazole kindling model

Highlights: • UCH-L1 mainly locates in cytomembrane and cytoplasm of neuron, while rarely located in gliocyte. • UCH-L1 is increased in PTZ-induced epilepsy rats and co-relates with tau protein. • Inhibition of UCH-L1 aggravates the severity of seizures, the accumulation of hyperphosphorylated tau and MSF. Mossy fiber sprouting (MFS) is a pathological phenomenon that is commonly observed in epilepsy, and plentiful data reveal that abnormal phosphorylated modification of tau protein plays a critical role in MSF by the regulation of microtubule dynamics and axonal transport. Ubiquitin C-terminal hydrolase L1 (UCH-L1), a proteasomal deubiquitinating enzyme, has been proved to be associated with tau aggregation through mediating degradation of ubiquitinated and hyperphosphorylated tau. Thus, this study aimed to determine the expression of UCH-L1 in the rat hippocampus during the pentylenetetrazole (PTZ)-induced process and to demonstrate the possible correlation with MFS in epileptogenesis. Seizures were established by intraperitoneal injection of PTZ and LDN-57444 was used to inhibit the hydrolase activity of UCH-L1. We used western blot, immunofluorescence, immunoprecipitation, and timm staining to detect phosphorylated modification of tau and MSF. The results presented that LDN-57444 induced the deteriorated severity of seizures, increased phosphorylation of tau and increased distribution of Timm granules in both the supragranular region of the dentate gyrus (DG) and the stratum pyramidale of CA3 subfield. Our results suggest that UCH-L1 may be associated with hippocampal MSF followed the epileptogenesis through mediating phosphorylation of tau. UCH-L1 may be a potential and novel therapeutic target to limit epileptogenesis.

60 APPLIED LIFE SCIENCES↗

Effects of alloying elements on the elastic properties of bcc Ti-X alloys from first-principles calculations

Titanium alloys are great implant materials due to their mechanical properties and biocompatibility. However, a large difference in Young’s modulus between bone (~10–40 GPa) and common implant mate-rials (ie. Ti-6Al-4V alloy ~ 110 GPa) leads to stress shielding and possible implant failure. Here, the present work predicts the single crystal elastic stiffness coefficients (c ij ’s) for five binary systems with the body centered cubic lattice of Ti-X (X = Mo, Nb, Ta, Zr, Sn) using first-principles calculations based on Density Functional Theory. In addition, the polycrystalline aggregate properties of bulk modulus, shear modulus, Young’s modulus, and Poisson ratio are calculated. It is shown that the lower Young’s modulus of these Ti-alloys stems from the unstable bcc Ti with a negative value of (c 11 –c 12 ). The data gathered from these efforts are compared with available experimental and other first-principles results in the literature, which set a foundation to design biocompatible Ti alloys for desired elastic properties.

36 MATERIALS SCIENCE↗

Reversible nano-structuring of SrCrO3-δ through oxidization and reduction at low temperatures

Oxygen vacancies are often present in complex oxides as point defects and their effect on the electronic properties of the oxides is typically uniform and isotropic. Exploiting oxygen deficiency in order to generate controllably, novel structures and functional properties remains a challenging goal. We show that epitaxial strontium chromite films can be transformed, reversibly and at low temperature, from the cubic metallic perovskite SrCrO3-δ to the rhombohedral semiconducting SrCrO2.8. Oxygen vacancies aggregate and give rise to ordered arrays of {111}-oriented SrO2 planes interleaved between layers of tetrahedrally-coordinated Cr4+ and separated by ~1 nm. First-principle calculations provide insight into the origin of the stability of such nanostructures and, consistent with the experimental data, predict that the barrier for oxide ion diffusion along these quasi-2D nanostructures is ~5 times lower than that in the cubic SrCrO3-δ – a property of considerable importance in, for example, solid oxide fuel cells.

Environmental Molecular Sciences Laboratory↗

Top-down analysis of protein samples by de novo sequencing techniques

MOTIVATION: Recent technological advances have made high-resolution mass spectrometers affordable to many laboratories, thus boosting rapid development of top-down mass spectrometry, and implying a need in efficient methods for analyzing this kind of data. RESULTS: We describe a method for analysis of protein samples from top-down tandem mass spectrometry data, which capitalizes on de novo sequencing of fragments of the proteins present in the sample. Our algorithm takes as input a set of de novo amino acid strings derived from the given mass spectra using the recently proposed Twister approach, and combines them into aggregated strings endowed with offsets. The former typically constitute accurate sequence fragments of sufficiently well-represented proteins from the sample being analyzed, while the latter indicate their location in the protein sequence, and also bear information on post-translational modifications and fragmentation patterns.

59 BASIC BIOLOGICAL SCIENCES↗

Canopy Structure Exhibits Linear and Nonlinear Links to Biome‐Level Maximum Light Use Efficiency

Maximum light use efficiency (ε max ) represents a plant's capacity to convert light into carbon during photosynthesis. Although prior studies have explored ε max variations between sunlit and shaded leaves or its temporal ties to canopy structure, the spatial relationship between biome-level ε max (ε biome ) and biome structure remains poorly understood. We analysed data from 320 eddy covariance sites (~855 site-years) with satellite-derived near-infrared reflectance of vegetation (NIRv) and leaf area index (LAI). We introduced NIRvN (NIRv/LAI) to isolate architectural effects from leaf quantity. Site-level ε max was calculated and aggregated by biome to derive ε biome . Results show ε biome rises nonlinearly with NIRv and LAI, saturating at high LAI, with crops and tropical evergreen forests deviating from this trend. Conversely, ε biome decreases linearly with increasing NIRvN, indicating that biomes with greater NIR scattering efficiency exhibit lower ε biome . These results enhance understanding of structural influences on carbon uptake across global biomes.

54 ENVIRONMENTAL SCIENCES↗

Solar Buyer's Markets: Unlocking Lower Photovoltaic and Battery Prices on Online Quote Platforms

In an online quote platform, a solar PV customer provides information about their home and desired system characteristics to a quote 'aggregator,' who conveys this information to a network of installers. Interested installers submit bids to the online quote platform, where the customer can then compare bids in a common format. In this report, we analyze the effects of quote platform use on PV prices using data from the Pick My Solar platform. The results of the our study corroborate results from a previous study based on a different quote platform, indicating that quote platforms are associated with reduced PV prices. By opting to use quote platforms rather than directly soliciting quotes from installers, PV customers might save roughly 20 cents/W - 40 cents/W, which is equivalent to 1,000-2,000 dollars in savings for a typical 5-kW residential PV system. For the first time, we also explore battery prices on quote platforms, and find evidence that quote platforms are associated with reduced battery prices. Despite the savings potential, only about 3 percent of residential PV sales currently occur through online platforms - though many more customers use platforms without adopting PV, and some customers may use platforms to learn about PV prices before accepting a quote received directly from an installer. Continued growth of platform use could yield PV price reductions for at least two reasons. First, it could push the average PV price point toward lower platform prices. Second, it could produce spillover effects by forcing reductions in quotes obtained outside of platforms. For instance, national-scale installers - which have not historically bid on quote platforms - may begin to offer lower prices if greater numbers of prospective customers begin to use the platforms.

14 SOLAR ENERGY↗

Status and Trends in the U.S. Voluntary Green Power Market (2021 Data)

This data book provides certain data behind figures and tables found in the NREL presentation "Status and Trends in the Voluntary Market (2021 Data)." These data reflect estimates based on the best available data. Excluded Data This data book excludes data for certain figures using confidential survey data or purchased data for which NREL does not own the rights. In particular, renewable energy certificate (REC) price data are not included in this data book Rounding: Some estimates may be slightly inconsistent across tabs due to estimate rounding Citation for the data: E. O'Shaughnessy and J. Heeter. 2022. Status and Trends in the Voluntary Market. Golden, CO: NREL. For more information: contact Jenny Heeter (jenny.heeter@nrel.gov). For more information on voluntary green power markets see NREL's resources at https://www.nrel.gov/analysis/green-power.html. Acronyms CCA Community choice aggregation MWh Megawatt hour PPA Power purchase agreement RECs Renewable energy certificate

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

A Modularized Urban Scale Building Energy Modeling Framework Designed with An Open Mind

In recent years, physics-based building energy modeling (BEM) has started being used to evaluate the performance of buildings in the context of connected communities and on an urban scale to study their aggregated energy use, interactions, and impacts on the energy supply infrastructure and environment. The development of urban-scale BEM solutions needs extensive effort. Existing attempts tend to focus on different aspects of BEM on an urban scale, such as collecting as-built building data from different information sources, integrating geometry modeling with geographic information systems (GISs), representing operational and occupancy profiles, automating workflow, processing and visualizing the results, and conducting large-scale simulations. Urban-scale BEM development would benefit from multi-disciplinary research areas and from an open platform to adopt advancements on data sources and tools. For these purposes, this research proposes a modularized bottom-up model creation and simulation framework that is built on the state-of-the-art BEM tools and can accommodate different building stock data. This framework uses a standardized schema to describe building design and operational characteristics, and it can be instantiated from different building survey datasets with heterogeneous structures. The paper demonstrates how thousands of surveyed buildings from the 2012 U.S. Energy Information Administration’s Commercial Buildings Energy Consumption Survey (CBECS) were one-to-one converted to EnergyPlus models through the schema and the model generation process, then simulated with distributed computing, and their results are summarized.

Lei, Xuechen↗

Synthetic Soil Aggregates: Bioprinted Habitats for High-Throughput Microbial Metaphenomics

The dynamics of microbial processes are difficult to study in natural soil, owing to the small spatial scales on which microorganisms operate and to the opacity and chemical complexity of the soil habitat. To circumvent these challenges, we have created a 3D-bioprinted habitat that mimics aspects of natural soil aggregates while providing a chemically defined and translucent alternative culturing method for soil microorganisms. Our Synthetic Soil Aggregates (SSAs) retain the porosity, permeability, and patchy resource distribution of natural soil aggregates—parameters that are expected to influence emergent microbial community interactions. We demonstrate the printability and viability of several different microorganisms within SSAs and show how the SSAs can be integrated into a multi-omics workflow for single SSA resolution genomics, metabolomics, proteomics, lipidomics, and biogeochemical assays. We study the impact of the structured habitat on the distribution of a model co-culture microbial community and find that it is significantly different from the spatial organization of the same community in liquid culture, indicating a potential for SSAs to reproduce naturally occurring emergent community phenotypes. The SSAs have the potential as a tool to help researchers quantify microbial scale processes in situ and achieve high-resolution data from the interplay between environmental properties and microbial ecology.

59 BASIC BIOLOGICAL SCIENCES↗