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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 37 records · Page 2

Software stewardship and advancement of a high-performance computing scientific application: QMCPACK

Here, we provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion of continuous integration (CI) targeting CPUs, using GitHub Actions own runners, and NVIDIA and AMD GPUs used in pre-exascale systems, (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Docker containers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the stewardship and advancement of community HPC codes to enable scientific discovery at scale.

97 MATHEMATICS AND COMPUTING↗

Reference-free structural variant detection in microbiomes via long-read co-assembly graphs

Motivation: The study of bacterial genome dynamics is vital for understanding the mechanisms underlying microbial adaptation, growth, and their impact on host phenotype. Structural variants (SVs), genomic alterations of 50 base pairs or more, play a pivotal role in driving evolutionary processes and maintaining genomic heterogeneity within bacterial populations. While SV detection in isolate genomes is relatively straightforward, metagenomes present broader challenges due to the absence of clear reference genomes and the presence of mixed strains. In response, our proposed method rhea, forgoes reference genomes and metagenome-assembled genomes (MAGs) by encompassing all metagenomic samples in a series (time or other metric) into a single co-assembly graph. The log fold change in graph coverage between successive samples is then calculated to call SVs that are thriving or declining. Results: We show rhea to outperform existing methods for SV and horizontal gene transfer (HGT) detection in two simulated mock metagenomes, particularly as the simulated reads diverge from reference genomes and an increase in strain diversity is incorporated. We additionally demonstrate use cases for rhea on series metagenomic data of environmental and fermented food microbiomes to detect specific sequence alterations between successive time and temperature samples, suggesting host advantage. Our approach leverages previous work in assembly graph structural and coverage patterns to provide versatility in studying SVs across diverse and poorly characterized microbial communities for more comprehensive insights into microbial gene flux.

59 BASIC BIOLOGICAL SCIENCES↗

Software engineering to sustain a high-performance computing scientific application: QMCPACK

We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum MonteCarlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i) strategic expansion ofcontinuous integration (CI) targeting CPU, using GitHub Actions runners, and graphics processing units (GPU) in pre-exascalesystems, using self-hosted hardware; (ii) incremental reduction of memory leaks using sanitizers, (iii) incorporation of Dockercontainers for CI and reproducibility, and (iv) refactoring efforts to improve maintainability, testing coverage, and memory lifetime management. We quantify the value of these improvements by providing metrics to illustrate the shift towards a predictive, rather than reactive, sustainable maintenance approach. Our goal, in documenting the impact of these efforts on QMCPACK, is to contribute to the body of knowledge on the importance of research software engineering (RSE) for the sustainability of community HPC codes and scientific discovery at scale.

Godoy, William↗

Flux Seasonality Metrics Database: A companion dataset for FLUXNET annual product

This dataset include standardized phenological transition dates, and derived season lengths of active, dormant and transition seasons of ecosystem carbon and energy fluxes, as reported in FLUXNET. Such metrics are unique in that they characterize the seasonal dynamics of these fluxes in their own terms rather than in reference to traditional phenology indicators that mostly relate to vegetation structural characteristics. The Flux Seasonality Metrics Database (FSMD) generated 17 standardized seasonality metrics for 4 different fluxes including gross primary productivity (GPP), ecosystem respiration (RE), latent heat (LE) and sensible heat (H) reported in FLUXNET2015 Dataset for about 200 sites and 1500 site-years of data globally. Each metric is reported as an estimate and a confidence interval, which is a function of data coverage and flux variability. We anticipate that the FSMD will facilitate new model validation exercises, and stimulate new research in global change and Earth science disciplines where land-atmosphere exchange dynamics play a central role.

54 ENVIRONMENTAL SCIENCES↗

Aerodynamic Sensitivity of a Novel Data-Driven Airfoil Shape Representation Framework

We explore the aerodynamic implications of a novel data-driven separable shape tensor framework used to represent discrete airfoil shapes. In this study, we construct a data-driven parameter space defined by separable shape tensors and informed by tens of thousands of distinct airfoils. We use this design space to generate new airfoil designs to study parametric sensitivities with respect to various aerodynamic responses. We use a HAM2D RANS solver to approximate the lift, drag, and moment coefficients for the generated airfoils at two different angles-of-attack. We analyze the robustness and sensitivities of using the separable shape tensor design space by examining the coverage of the aerodynamic response space, uncovering low-dimensional polynomial ridge approximations, and computing various sensitivity metrics. The results show that the data-driven design space produce significant variation in target aerodynamic quantities and facilitate highly accurate approximations (R^2 > 0.96) of one- and two-dimensional structures in each aerodynamic response. This further reduces the effective dimension to enable simplified design and optimization tasks.

aerodynamics↗

Riverine organic matter functional diversity increases with catchment size

A large amount of dissolved organic matter (DOM) is transported to the ocean from terrestrial inputs each year (~0.95 Pg C per year) and undergoes a series of abiotic and biotic reactions, causing a significant release of CO 2 . Combined, these reactions result in variable DOM characteristics (e.g., nominal oxidation state of carbon, double-bond equivalents, chemodiversity) which have demonstrated impacts on biogeochemistry and ecosystem function. Despite this importance, however, comparatively few studies focus on the drivers for DOM chemodiversity along a riverine continuum. Here, we characterized DOM within samples collected from a stream network in the Yakima River Basin using ultrahigh-resolution mass spectrometry (i.e., FTICR-MS). To link DOM chemistry to potential function, we identified putative biochemical transformations within each sample. We also used various molecular characteristics (e.g., thermodynamic favorability, degradability) to calculate a series of functional diversity metrics. We observed that the diversity of biochemical transformations increased with increasing upstream catchment area and landcover. This increase was also connected to expanding functional diversity of the molecular formula. This pattern suggests that as molecular formulas become more diverse in thermodynamics or degradability, there is increased opportunity for biochemical transformations, potentially creating a self-reinforcing cycle where transformations in turn increase diversity and diversity increase transformations. We also observed that these patterns are, in part, connected to landcover whereby the occurrence of many landcover types (e.g., agriculture, urban, forest, shrub) could expand DOM functional diversity. For example, we observed that a novel functional diversity metric measuring similarity to common freshwater molecular formulas (i.e., carboxyl-rich alicyclic molecules) was significantly related to urban coverage. These results show that DOM diversity does not decrease along stream networks, as predicted by a common conceptual model known as the River Continuum Concept, but rather are influenced by the thermodynamic and degradation potential of molecular formula within the DOM, as well as landcover patterns.

54 ENVIRONMENTAL SCIENCES↗

Characterizing Peatland Microtopography Using Gradient and Microform-Based Approaches

Abstract Peatlands represent an important component of the global carbon cycle, storing 180–621 Gt of carbon (C). Small-scale spatial variations in elevation, frequently referred to as microtopography, influence ecological processes associated with the peatland C cycle, including Sphagnum photosynthesis and methane flux. Microtopography can be characterized with measures of topographic variability and by using conceptual classes (microforms) linked to function: most commonly hummocks and hollows. However, the criteria used to define these conceptual classes are often poorly described, if at all, and vary between studies. Such inconsistencies compel development of explicit quantitative methods to classify microforms. Furthermore, gradient-based characterizations that describe spatial variability without the use of microforms are lacking in the literature. Therefore, the objectives of this study were to (1) calculate peatland microtopographical elevation gradients and measures of spatial variability, (2) develop three microform classification methods intended for specific purposes, and (3) evaluate and contrast classification methods. Our results suggest that at spatial scales much larger than microforms, elevation distributions are unimodal and are well approximated with parametric probability density functions. Results from classifications were variable between methods and years and exhibited significant differences in mean hollow areal coverages of a raised ombrotrophic bog. Our results suggest that the conceptualization and classification of microforms can significantly influence microtopographic structural metrics. The three explicit methods for microform classification described here may be used and built upon for future applications.

54 ENVIRONMENTAL SCIENCES↗

Relationships Between Mesoscale Convective System Properties and Midlevel Dynamic Perturbations

Abstract Past studies implicate dynamic anomalies operating on subsynoptic scales as a possible initiation source of summertime (July–August) mesoscale convective systems (MCSs) in the central United States during northwesterly flow regimes. To improve our understanding of warm season MCSs occurring over a variety of flow regimes, we track midlevel (600 hPa) vorticity perturbations (“MPs”) as 2D objects comprising wavelengths of 500–2,500 km over the central US from May–August of 2004–2021. We perform statistical analysis of relationships between metrics of MP objects (e.g., duration, size, intensity, and origin) and high‐resolution MCS precipitation characteristics (e.g., duration, total rainfall, rain coverage area, and motion) that occur while collocated with or in the absence of MPs to discern predictive capability of background dynamic features on storm precipitation potential. Although the majority of MPs collocated with MCS initiation occur during July–August, a significant number (40%) occur between May and June. Northwesterly flow MPs comprise a relative minority of our events, suggesting that MPs can affect MCSs across a variety of warm season flow regimes. MPs affecting MCSs initiated primarily over the high plains near the central Rockies. Only approximately 20% of tracked MCS initiation events were collocated with MPs, but these storms produced ∼25% greater lifetime rainfall and coverage area, and ∼29% more stratiform rain than non‐MP‐induced MCSs. In general, larger and more vigorous MPs resulted in more hydrologically impactful MCSs. The most directly attributable benefit to MCS initiation was from MP‐enhanced background vertical motion and thermodynamic instability (e.g., increased CAPE).

54 ENVIRONMENTAL SCIENCES↗

Hydrological connectivity: a review and emerging strategies for integrating measurement, modeling, and management

This review synthesizes methods for measuring, modeling, and managing hydrologic connectivity, offering pathways to improve practices and address environmental challenges (e.g., climate change) and sustainability. As a key driver of water movement and nutrient cycling, hydrologic connectivity influences flood mitigation, water quality regulation, and biodiversity conservation. However, traditional field-based methods (e.g., dye tracing), indirect measurements (e.g., runoff analysis), and remote sensing techniques (e.g., InSAR) often struggle to capture the complexity of catchment-scale interactions. Similarly, modeling approaches—including process-based and percolation theory-based models, graph theory, and entropy-based metrics—face limitations in fully representing these interconnected processes. Both modeling and measurement techniques are constrained by inadequate spatial and temporal coverage, high data demands, computational complexity, and difficulties in representing subsurface connectivity. Subsequently, we critique current management practices that prioritize isolated variables (e.g., streamflow, sediment transport) over system-wide strategies and emphasize the need for adaptive, connectivity-based approaches in water resource planning and restoration. Moving forward, we highlight the importance of interdisciplinary collaboration, technological innovations (e.g., AI-driven modeling, real-time monitoring), and integrated frameworks to improve connectivity measurement, modeling, and adaptive management to restore fragmented hydrologic networks. This integrated approach sets the stage for transformative water resource management, fostering proactive policy development and stakeholder engagement.

Dwivedi, Dipankar↗

ET-AL: Entropy-targeted active learning for bias mitigation in materials data

Growing materials data and data-driven informatics drastically promote the discovery and design of materials. While there are significant advancements in data-driven models, the quality of data resources is less studied despite its huge impact on model performance. In this work, we focus on data bias arising from uneven coverage of materials families in existing knowledge. Observing different diversities among crystal systems in common materials databases, we propose an information entropy-based metric for measuring this bias. To mitigate the bias, we develop an entropy-targeted active learning (ET-AL) framework, which guides the acquisition of new data to improve the diversity of underrepresented crystal systems. We demonstrate the capability of ET-AL for bias mitigation and the resulting improvement in downstream machine learning models. This approach is broadly applicable to data-driven materials discovery, including autonomous data acquisition and dataset trimming to reduce bias, as well as data-driven informatics in other scientific domains.

36 MATERIALS SCIENCE↗

Recent streamflow trends across permafrost basins of North America

Introduction Climate change impacts, including changing temperatures, precipitation, and vegetation, are widely anticipated to cause major shifts to the permafrost with resulting impacts to hydro-ecosystems across the high latitudes of the globe. However, it is challenging to examine streamflow shifts in these regions owing to a paucity of data, discontinuity of records, and other issues related to data consistency and accuracy. Methods Recent trends for long-term periods (1990–2021, 1976–2021) in observed minimum, mean, and maximum seasonal and annual streamflow were analyzed for a range of watersheds across North America affected by varying degrees of permafrost coverage. Results Streamflow trend analysis revealed that areas affected by permafrost are changing variably over the periods in terms of maximum, mean, and minimum seasonal and annual streamflow. These changes indicate a significant shift occurring in the most recent 46 years towards increasing mean streamflow for the dominant (> 50%) permafrost systems. Meanwhile, minimum streamflow increases for all permafrost-dominant systems and many of the other permafrost-affected systems across the seasons and annual periods considered, with the greatest number of significant changes in streamflow over other metrics. Maximum streamflow is shifting variably with significant increases in the permafrost-dominant systems in winter and fall over longer time periods of analysis. Our analysis suggests that streamflow trends are driven by climate (precipitation, followed by temperature), while variables such as permafrost coverage only appear important in the most recent 32-year period. Discussion The increases in streamflow trends observed in this study are reflective of deepening active layers and thawing permafrost, indicating that the entire hydrograph is undergoing change within permafrost-dominant streamflow systems as the Arctic moves towards a warmer future under climate change. Despite the many challenges to understanding changing streamflow in cold regions, there are new products and datasets in development that are increasingly allowing researchers to better understand the patterns of change in Arctic and subarctic systems affected by permafrost, offering a range of new tools, which, along with continued observational records, may help in improved understanding of changing Arctic streamflow patterns.

54 ENVIRONMENTAL SCIENCES↗

Evaluating Supply Prioritization Strategies for Risk-Informed Decision Making in an Arbitrary Gas Network

Supply disruptions and infrastructure failures in natural gas networks present critical challenges to energy reliability and risk-informed planning. This study evaluates two supply prioritization strategies, Maximum Delivery Prioritization (MDP) and Demand-Based Prioritization (DBP), within an arbitrary natural gas network under conditions of supply shortage. Model performance under both strategies is assessed in response to node and edge failure using demand satisfaction metrics, system-wide and localized dependency scores, and geographic information system (GIS)-based spatial analysis. Results show that DBP better preserves supply for high-demand nodes, while MDP offers broader coverage. The underlying network topology plays a critical role in shaping prioritization outcomes. Integrated GIS visualization enhances the interpretability of vulnerability assessments, revealing structurally critical components and localized vulnerabilities. The proposed framework supports scalable, data-driven decision-making for infrastructure planners and engineers, enabling improved disruption recovery and efficiency in constrained natural gas networks. These insights contribute to the development of more robust energy systems capable of withstanding stress and disruptions.

Peterson, Steven [ORNL] (ORCID:0000000287672998)↗

An ecologically-constrained deep learning model for tropical leaf phenology monitoring using PlanetScope satellites

In tropical forests, leaf phenology signals leaf-on/off status and exhibits considerable variability across scales from a single tree-crown to the entire forest ecosystem. Such phenology signals importantly regulate large-scale biogeochemical cycles and regional climate. PlanetScope CubeSats data with a 3-m resolution and near-daily global coverage provide an unprecedented opportunity to monitor both fine- and ecosystem-scale phenology variability along large environmental gradients. However, a scalable method that accurately characterizes leaf phenology from PlanetScope with biophysically meaningful metrics remains lacking. Here we developed an index-guided, ecologically constrained autoencoder (IG-ECAE) method to automatically derive a deciduousness metric (i.e. percentage of tree canopies with leaf-off status within an image pixel) from PlanetScope. The IG-ECAE first estimated the reflectance spectra of leafy/leafless canopies based on their spectral indices characteristics, then used the derived reflectance spectra to guide an autoencoder deep learning method with additional ecological constraints to refine the reflectance spectra, and finally used linear spectral unmixing to estimate the relative abundance of leafless canopies (or deciduousness) per PlanetScope image pixel. We tested the IG-ECAE method at 16 tropical forest sites spanning multiple continents and a large precipitation gradient (1470-2819 mm year -1 ). Among these sites, we evaluated the PlanetScope-derived deciduousness with corresponding measures derived from WorldView-2 (n=9 sites) and local phenocams (n=9 sites). Our results show that PlanetScope-derived deciduousness agrees: 1) with that derived from WorldView-2 at the patch level (90m×90m) with r 2 =0.89 across all sites; and 2) with that derived from phenocams to quantify ecosystem-scale seasonality with r 2 ranging from 0.62-0.96. These results demonstrate the effectiveness and scalability of IG-ECAE in characterizing the wide variability in deciduousness across scales from pixels to forest ecosystems, and from a single date to the full annual cycle, indicating the potential for using high-resolution satellites to track the large-scale phenological patterns and response of tropical forests to climate change.

54 ENVIRONMENTAL SCIENCES↗

Robust global detection of forced changes in mean and extreme precipitation despite observational disagreement on the magnitude of change

Detection and attribution (D&A) of forced precipitation change are challenging due to internal variability, limited spatial, and temporal coverage of observational records and model uncertainty. These factors result in a low signal-to-noise ratio of potential regional and even global trends. Here, we use a statistical method – ridge regression – to create physically interpretable fingerprints for the detection of forced changes in mean and extreme precipitation with a high signal-to-noise ratio. The fingerprints are constructed using Coupled Model Intercomparison Project phase 6 (CMIP6) multi-model output masked to match coverage of three gridded precipitation observational datasets – GHCNDEX, HadEX3, and GPCC – and are then applied to these observational datasets to assess the degree of forced change detectable in the real-world climate in the period 1951–2020. We show that the signature of forced change is detected in all three observational datasets for global metrics of mean and extreme precipitation. Forced changes are still detectable from changes in the spatial patterns of precipitation even if the global mean trend is removed from the data. This shows the detection of forced change in mean and extreme precipitation beyond a global mean trend is robust and increases confidence in the detection method's power as well as in climate models' ability to capture the relevant processes that contribute to large-scale patterns of change. We also find, however, that detectability depends on the observational dataset used. Not only coverage differences but also observational uncertainty contribute to dataset disagreement, exemplified by the times of emergence of forced change from internal variability ranging from 1998 to 2004 among datasets. Furthermore, different choices for the period over which the forced trend is computed result in different levels of agreement between observations and model projections. These sensitivities may explain apparent contradictions in recent studies on whether models under- or overestimate the observed forced increase in mean and extreme precipitation. Lastly, the detection fingerprints are found to rely primarily on the signal in the extratropical Northern Hemisphere, which is at least partly due to observational coverage but potentially also due to the presence of a more robust signal in the Northern Hemisphere in general.

54 ENVIRONMENTAL SCIENCES↗

A map of roadmaps for zero and low energy and carbon buildings worldwide

Formulation of targets and establishing which factors in different contexts will achieve these targets are critical to successful decarbonization of the building sector. To contribute to this, we have performed an evidence map of roadmaps for zero and low energy and carbon buildings (ZLECB) worldwide, including a list and classification of documents in an on-line geographical map, a description of gaps, and a narrative review of the knowledge gluts. We have retrieved 1219 scientific documents from Scopus, extracted metadata from 274 documents, and identified 117 roadmaps, policies or plans from 27 countries worldwide. We find that there is a coverage bias towards more developed regions. The identified scientific studies are mostly recommendations to policy makers, different types of case studies, and demonstration projects. The geographical inequalities found in the coverage of the scientific literature are even more extreme in the coverage of the roadmaps. These underexplored world regions represent an area for further investigation and increased research/policy attention. Our review of the more substantial amount of literature and roadmaps for developed regions shows differences in target metrics and enforcement mechanisms but that all regions dedicate some efforts at national and local levels. Roadmaps generally focus more on new and public buildings than existing buildings, despite the fact that the latter are naturally larger in number and total floor area, and perform less energy efficiently. A combination of efficiency, technical upgrades, and renewable generation is generally proposed in the roadmaps, with behavioral measures only reflected in the use of information and communication technologies, and minimal focus being placed on lifecycle perspectives. We conclude that insufficient progress is being made in the implementation of ZLECB. More work is needed to couple the existing climate goals, with realistic, enforceable policies to make the carbon savings a reality for different contexts and stakeholders worldwide.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Attention-based convolutional capsules for evapotranspiration estimation at scale

Evapotranspiration (ET) measures the amount of water lost from the Earth's surface to the atmosphere and is an integral metric for both agricultural and environmental sciences. Understanding and quantifying ET is critical for achieving effective management of freshwater and irrigation systems. However, current ET estimation models suffer from a trade-off between accuracy and spatial coverage. In this study, we introduce our model Quench, a neural network architecture that achieves highly-accurate ET estimates over large continuous spatial extents. Quench uses our novel Attention-Based Convolutional Capsule for its neural network layers to identify areas of focus and efficiently extract ET information from satellite imagery. Benchmarks that profile our model's performance show substantive improvements in accuracy, with up to 128% increase in accuracy compared to traditional convolutional-based and process-based models. Finally, Quench also demonstrates consistent model performance over high geospatial variability and a diverse array of regions, seasons, climates, and vegetations.

54 ENVIRONMENTAL SCIENCES↗

A new primer set for Clade I nosZ that recovers genes from a broader range of taxa

Denitrification is an important global N cycle process. The gene encoding NosZ that converts nitrous oxide (N 2 O) to N 2 has been widely used as a biomarker to study denitrifying communities. However, conventional PCR primers target a limited range of the genetically diverse Clade I nosZ, and the amplicons are too long for sequencing on current NGS platforms. To address these issues, here we developed a new PCR primer set that amplifies a 355-bp region of Clade I nosZ and captures broader taxonomic coverage than conventional primers in in silico tests. When compared with the widely used nosZF_nosZR_Rich_2003 set using the same soil samples and the same sequencing depth, the new set retrieved genes from four times more unique species, with consistently higher general diversity-based metrics. The new primer set performed well with different sequencing platforms (Ion Torrent and Illumina), and among a wide variety of soils from polar to tropical, desert to agricultural, and surface to a very low biomass subsoil, with significant differences in denitrifying community diversity and composition. This new primer set for Clade I together with the primers recently reported for Clade II by Chee-Sanford et al. provides a more comprehensive assessment of denitrifier gene hosts, their ecological patterns, and the degree of novelty in retrieved gene sequences.

59 BASIC BIOLOGICAL SCIENCES↗

Accuracy, Bias, and Improvements in Mapping Crops and Cropland across the United States Using the USDA Cropland Data Layer

The U.S. Department of Agriculture’s (USDA) Cropland Data Layer (CDL) is a 30 m resolution crop-specific land cover map produced annually to assess crops and cropland area across the conterminous United States. Despite its prominent use and value for monitoring agricultural land use/land cover (LULC), there remains substantial uncertainty surrounding the CDLs’ performance, particularly in applications measuring LULC at national scales, within aggregated classes, or changes across years. To fill this gap, we used state- and land cover class-specific accuracy statistics from the USDA from 2008 to 2016 to comprehensively characterize the performance of the CDL across space and time. We estimated nationwide area-weighted accuracies for the CDL for specific crops as well as for the aggregated classes of cropland and non-cropland. We also derived and reported new metrics of superclass accuracy and within-domain error rates, which help to quantify and differentiate the efficacy of mapping aggregated land use classes (e.g., cropland) among constituent subclasses (i.e., specific crops). We show that aggregate classes embody drastically higher accuracies, such that the CDL correctly identifies cropland from the user’s perspective 97% of the time or greater for all years since nationwide coverage began in 2008. We also quantified the mapping biases of specific crops throughout time and used these data to generate independent bias-adjusted crop area estimates, which may complement other USDA survey- and census-based crop statistics. Our overall findings demonstrate that the CDLs provide highly accurate annual measures of crops and cropland areas, and when used appropriately, are an indispensable tool for monitoring changes to agricultural landscapes.

54 ENVIRONMENTAL SCIENCES↗