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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Accurate Identification of Deamidation and Citrullination from Global Shotgun Proteomics Data Using a Dual-Search Delta Score Strategy

While proteins with deamidated/citrullinated amino acids play critical roles in the pathogenesis of many human diseases, identifying these modifications in complex biological samples has been an ongoing challenge. Herein we present a method to accurately identify these modifications from shotgun proteomics data from a deep proteome profiling study of human pancreatic islets obtained by laser capture microdissection. All MS/MS spectra were searched against database by MSGF+ twice with or without a +0.9840 Da mass shift on amino acids asparagine, glutamine, and arginine (NQR) as a dynamic modification. Consequently, for each spectrum the resulting two peptide-to-spectrum matches (PSM) with their respective MSGF+ scores were used for Delta Score calculation. It was observed that all PSMs with positive Delta Score values were clustered with mass errors around 0 ppm, while PSMs with negative Delta Score values were distributed nearly equally within the defined mass error range (20 ppm) for database searching. To estimate false discovery rate (FDR), a “pseudo-decoy” approach was applied whether datasets were searched against a database with a “real modification” mass shift (+0.9840 Da) and a “mock modification” mass shift (+1.0227 Da). FDR was controlled to ~2% with a Delta Score filter greater than zero. Manual inspection of spectra showed that PSMs with positive Delta Score value contained deamidated/citrullinated fragments in their MS/MS spectra. Finally, the results demonstrated that in-situ deamidated/citrullinated peptides can be accurately identified from shotgun tissue proteomics data by the Dual-search Delta Score Strategy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Bi-fidelity modeling of uncertain and partially unknown systems using DeepONets

Recent advances in modeling large-scale, complex physical systems have shifted research focuses towards data-driven techniques. However, generating datasets by simulating complex systems can require significant computational resources. Similarly, acquiring experimental datasets can prove difficult. For these systems, often computationally inexpensive, but in general inaccurate models, known as the low-fidelity models, are available. Here in this paper, we propose a bi-fidelity modeling approach for complex physical systems, where we model the discrepancy between the true system's response and a low-fidelity response in the presence of a small training dataset from the true system's response using a deep operator network, a neural network architecture suitable for approximating nonlinear operators. We apply the approach to systems that have parametric uncertainty and are partially unknown. Three numerical examples are used to show the efficacy of the proposed approach to model uncertain and partially unknown physical systems.

MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Characterization of the optical model of the T2K 3D segmented plastic scintillator detector unit cube

The magnetized near detector (ND280) of the T2K long-baseline neutrino oscillation experiment has been recently upgraded aiming to satisfy the requirement of reducing the systematic uncertainty from measuring the neutrino–nucleus interaction cross section, which is the largest systematic uncertainty in the search for leptonic charge-parity symmetry violation. A key component of the upgrade is SuperFGD, a 3D segmented plastic scintillator detector made of approximately 2,000,000 optically-isolated 1 cm 3 cubes. The SuperFGD cube unit shows promising optical performance, including a high light yield of about 40 photoelectrons (p.e.) per channel, a low cube-to-cube crosstalk rate below 3%, and a sub-nanosecond time resolution of 0.96 ns. By combining tracking and stopping power measurements of final state particles, this novel detector enables precise 3D-imaging of GeV neutrino interactions with reduced systematic uncertainties. A detailed Geant4 based optical simulation of the SuperFGD building block, i.e. a plastic scintillating cube read out by three wavelength shifting fibers, has been developed and validated with the different datasets collected in various beam tests. In this manuscript the description of the optical model as well as the comparison with data are reported.

Neutrino oscillations↗
DOE OSTI2022

Climate Leads to Reversed Latitudinal Changes in Chinese Flood Peak Timing

Changes in river floods under a changing climate are of worldwide concerns, but relevant knowledge is limited especially over the East Asia monsoon region. Here we examine changes in flood peak timing based on the most comprehensive flood dataset to date across China during 1961-2017. The temporal shifts of Chinese flood peak timing range from -19.0 days earlier to +14.0 days later per decade. Earlier flood occurrences are mainly observed in northern China, with delayed flood occurrences in the south. The spatial pattern of reversed latitudinal changes in flood timing leads to growing spatial extents of concurrent river floods over China. Soil moisture plays an important role in modulating such changes, despite precipitation determines the climatological mean dates of flood occurrences. Our results highlight a strong climate signal on the changes in flood timing over China, and call for coordinated efforts in alleviating expanding flood hazards related to the changes in flood timing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Utah FORGE: 16B(78)-32 RFS DSS Strain Change Rate vs. Depth During 16A(78)-32 Stimulation

This dataset contains strain change rate versus depth data acquired using a Rayleigh frequency shift (RFS) distributed strain sensing (DSS) system during hydraulic stimulation of well 16A(78)-32 at the Utah FORGE site in April 2024. The data were collected from an optical fiber installed in the annulus of production well 16B(78)-32, approximately 300 feet from the injection well. The dataset includes tabulated strain data and an explanation of the methodology used to generate the frac log, which integrates strain change rate signals over selected time windows to identify fracture events.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

Fuzzy Simplicial Networks: A Topology-Inspired Model to Improve Task Generalization in Few-shot Learning

Deep learning has shown great success in settings with massive amounts of data but has struggled when data is limited. Few-shot learning algorithms, which seek to address this limitation, are designed to generalize well to new tasks with limited data. Typically, models are evaluated on unseen classes and datasets that are defined by the same fundamental task as they are trained for (e.g. category membership). One can also ask how well a model can generalize to fundamentally different tasks within a fixed dataset (for example: moving from category membership to tasks that involve detecting object orientation or quantity). To formalize this kind of shift we define a notion of “independence of tasks” and identify three new sets of labels for established computer vision datasets that test a model's ability to generalize to tasks which draw on orthogonal attributes in the data. We use these datasets to investigate the failure modes of metric-based few-shot models. Based on our findings, we introduce a new few-shot model called Fuzzy Simplicial Networks (FSN) which leverages a construction from topology to more flexibly represent each class from limited data. In particular, FSN models can not only form multiple representations for a given class but can also begin to capture the low-dimensional structure which characterizes class manifolds in the encoded space of deep networks. We show that FSN outperforms state-of-the-art models on the challenging tasks we introduce in this paper while remaining competitive on standard few-shot benchmarks.

deep learning↗
DOE OSTI2021

Shifts in hydroclimatology of US megaregions in response to climate change

Most of the population and economic growth in the United States occurs in megaregions as the clustered metropolitan areas, whereas climate change may amplify negative impacts on water and natural resources. This study assesses shifts in regional hydroclimatology of fourteen US megaregions in response to climate change over the 21st century. Hydroclimatic projections were simulated using the Variable Infiltration Capacity (VIC) model driven by three downscaled climate models from the Multivariate Adaptive Constructed Analogs (MACA) dataset to cover driest to wettest future conditions in the conterminous United States (CONUS). Shifts in the regional hydroclimatolgy and basin characteristics of US megaregions were represented as a combination of changes in the aridity and evaporative indices using the Budyko framework and Fu's equation. Changes in the climate types of US megaregions were estimated using the Fine Gaussian Support Vector Machine (SVM) method. The results indicate that Los Angeles, San Diego, and San Francisco are more likely to experience less arid conditions with some shifts from Continental to Temperate climate type while the hydroclimatology of Houston may become drier with some shifts from Temperate to Continental climate type. Additionally, water yield is likely to decrease in Seattle. Change in the hydroclimatology of Denver and Phoenix highly depends on the selected climate model. However, the basin characteristics of Phoenix have the highest sensitivity to climate change. Overall, the hydroclimatic conditions of Los Angeles, San Diego, Phoenix, Denver, and Houston have the highest sensitivity to climate change. Understanding of future shifts in hydroclimatology of megaregions can help decision-makers to attenuate negative consequences by implementing appropriate adaptation strategies, particularly in the water-scare megaregions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Gap-filled methane and carbon dioxide fluxes across two ecosystem states at the US-OWC AmeriFlux site (2015−2016, 2020−2022)

This dataset contains gap-filled measurements of methane flux (FCH4), net ecosystem CO2 exchange (NEE) partitioned into gross primary productivity (GPP) and ecosystem respiration (RE), as well as latent heat flux (LE) from a Great Lakes coastal freshwater wetland at the US-OWC AmeriFlux site. The dataset covers the peak growing seasons (June−September) of 2015−2016, dominated by Typha spp., and 2020−2022, characterized by floating-leaved species (lotus and water lily). These data were generated to investigate how rising water levels and vegetation shifts influence CH4 and CO2 fluxes across two distinct ecosystem states in this wetland. The dataset, provided in CSV format, includes half-hourly gap-filled flux data from June to September for 2015, 2016, 2020, 2021, and 2022. The gap-filled data refers to measurements where missing values due to instrument issues or quality control were filled using artificial neural networks (ANNs).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Understanding and Leveraging the I/O Patterns of Emerging Machine Learning Analytics

The scientific community is currently experiencing unprecedented amounts of data generated by cutting-edge science facilities. Soon facilities will be producing up to 1 PB/s which will force scientist to use more autonomous techniques to learn from the data. The adoption of machine learning methods, like deep learning techniques, in large-scale workflows comes with a shift in the workflow’s computational and I/O patterns. These changes often include iterative processes and model architecture searches, in which datasets are analyzed multiple times in different formats with different model configurations in order to find accurate, reliable and efficient learning models. This shift in behavior brings changes in I/O patterns at the application level as well at the system level. These changes also bring new challenges for the HPC I/O teams, since these patterns contain more complex I/O workloads. In this paper we discuss the I/O patterns experienced by emerging analytical codes that rely on machine learning algorithms and highlight the challenges in designing efficient I/O transfers for such workflows. We comment on how to leverage the data access patterns in order to fetch in a more efficient way the required input data in the format and order given by the needs of the application and how to optimize the data path between collaborative processes. We will motivate our work and show performance gains with a study case of medical applications.

Gainaru, Ana↗
DOE OSTI2024

Expansion of high-latitude deciduous forests driven by interactions between climate warming and fire: Modeling Archive

This Modeling Archive is in support of an NGEE Arctic publication. More information in the related references. The dataset is a model (ecosys) output used in a study that examined the potential future shifts in high-latitude vegetation types (PFTs) driven by changes in 21st century climate and fire. The study highlights the importance of mechanistically representing differences in plant functional traits on current and possible 21st century trajectories of Alaskan PFTs. This dataset package includes 13 files in pdf, csv, and nc formats.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Climate regime shift and forest loss amplify fire in Amazonian forests

Frequent Amazonian fires over the last decade have raised the alarm about the fate of the Earth's most biodiverse forest. The increased fire frequency has been attributed to altered hydrological cycles. However, observations over the past few decades have demonstrated hydrological changes that may have opposing impacts on fire, including higher basin-wide precipitation and increased drought frequency and severity. Here, we use multiple satellite observations and climate reanalysis datasets to demonstrate compelling evidence of increased fire susceptibility in response to climate regime shifts across Amazonia. In this work, we show that accumulated forest loss since 2000 warmed and dried the lower atmosphere, which reduced moisture recycling and resulted in increased drought extent and severity, and subsequent fire. Extremely dry and wet events accompanied with hot days have been more frequent in Amazonia due to climate shift and forest loss. Simultaneously, intensified water vapor transport from the tropical Pacific and Atlantic increased high-altitude atmospheric humidity and heavy rainfall events, but those events did not alleviate severe and long-lasting droughts. Amazonia fire risk is most significant in the southeastern region where tropical savannas undergo long seasonally dry periods. We also find that fires have been expanding through the wet-dry transition season and northward to savanna-forest transition and tropical seasonal forest regions in response to increased forest loss at the "Arc of Deforestation." Tropical forests, which have adapted to historically moist conditions, are less resilient and easily tip into an alternative state. Our results imply forest conservation and fire protection options to reduce the stress from positive feedback between forest loss, climate change, and fire.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Recent streamflow trends across permafrost basins of North America: Datasets

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. We looked at recent changes in streamflow over 1976-2021 in watersheds affected by varying degrees of permafrost coverage to characterize trends and drivers for a range of watersheds across North America. Data sets are described in detail in the paper associated with this data set, Bennett et al. 2023, Front. Water - Water and Critical Zone, DOI: 10.3389/frwa.2023.1099660.These data contain CSV files of the streamflow, climate, and land surface characteristics for several sites located across the high latitude regions of North America. Both observed and reanalysis data products are provided. These files can be opened using Excel or a text editor, or they can be read, and analyzed in software tools such as Python or R. A brief description of the files is below, and more details can be found in the Methods section.rabpro_stats_north_select_74_55m.csv - This file describes the observed gages used in the analysis.GF31_23_metadat.csv - This file describes the 23 permafrost systems. Columns are as described in rabpro_stats_north_select_74_55m.csv above, with rabpro_id, the id used for the timeseries file mapping in GF31_23_time_series.csv.GF31_23_time_series.csv - This file contains the time series data for the stations described in GF31_23_metadat.csv.GF31_random_reaches_1583.csv - This file describes the 1583 randomly selected permafrost-dominant sites for machine learning analysis.era5_GF31_monthly_vars_random_reaches_1583.csv - This file contains the monthly ERA5 land data for the 1583 randomly selected permafrost-dominant sites.observed.zip: USGS and Hydat station data for the 74 gages analyzed in this study. Monthly, seasonal, and annual streamflow observations for minimum streamflow, mean streamflow, and maximum streamflow. Units are m3/sec. 1975-2022.streamflow_daily_GF31_infilled_1979_2022.csv - infilled daily streamflow data (infilled using GloFAS v 3.1) for 55 gages. Units are m3/sec. 1979-2022.glofas_23.zip - Glofas v3.1 file for the 23 permafrost-dominant gages in the study. Monthly, seasonal, and annual streamflow observations for minimum streamflow, mean streamflow, and maximum streamflow. Units are m3/sec. 1979-2021.glofas_1583.zip - Glofas v3.1 file for the 1583 randomly selected permafrost-dominant gages in the study. Monthly, seasonal, and annual streamflow observations for minimum streamflow, mean streamflow, and maximum streamflow. Units are m3/sec. 1979-2021.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Development of a Genome-Scale Metabolic Model of Clostridium thermocellum and Its Applications for Integration of Multi-Omics Datasets and Computational Strain Design

Solving environmental and social challenges such as climate change requires a shift from our current non-renewable manufacturing model to a sustainable bioeconomy. To lower carbon emissions in the production of fuels and chemicals, plant biomass feedstocks can replace petroleum using microorganisms as biocatalysts. The anaerobic thermophile Clostridium thermocellum is a promising bacterium for bioconversion due to its capability to efficiently degrade lignocellulosic biomass. However, the complex metabolism of C. thermocellum is not fully understood, hindering metabolic engineering to achieve high titers, rates, and yields of targeted molecules. In this study, we developed an updated genome-scale metabolic model of C. thermocellum that accounts for recent metabolic findings, has improved prediction accuracy, and is standard-conformant to ensure easy reproducibility. We illustrated two applications of the developed model. We first formulated a multi-omics integration protocol and used it to understand redox metabolism and potential bottlenecks in biofuel (e.g., ethanol) production in C. thermocellum. Second, we used the metabolic model to design modular cells for efficient production of alcohols and esters with broad applications as flavors, fragrances, solvents, and fuels. The proposed designs not only feature intuitive push-and-pull metabolic engineering strategies, but also present novel manipulations around important central metabolic branch-points. We anticipate the developed genome-scale metabolic model will provide a useful tool for system analysis of C. thermocellum metabolism to fundamentally understand its physiology and guide metabolic engineering strategies to rapidly generate modular production strains for effective biosynthesis of biofuels and biochemicals from lignocellulosic biomass.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Streamflow in the United States: Characteristics, trends, regime shifts, and extremes

Long-term streamflow observations contain essential information for understanding hydrological changes and managing water resources. A continental-scale dataset or analysis of temporal streamflow change is still lacking across hydrologic gauges in the Conterminous United States (CONUS). Here, we compiled 70 years of streamflow records from 1951 to 2021 at ~ 8000 hydrologic stations across the CONUS and characterized temporal trends, regime shifts, and extreme events using a Bayesian time series analysis algorithm. We found that the occurrences of sudden streamflow changes (e.g., regime shifts and extreme events) have been increasing with time across the CONUS. In addition, we derived 181 streamflow indicators that are valuable for hydrological and biological applications, such as the duration and frequency of high or low streamflow events. The Mississippi River Basin, especially the middle and lower parts, was a hot spot of high-frequency high-flow events. Overall, we anticipate the dataset generated here offers valuable information for understanding and quantifying changes in water resources across the CONUS.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Equipping Neural Network Surrogates with Uncertainty for Propagation in Physical Systems

Coarse-grained or filtered models typically rely on closure models to account for unresolved scales. For instance, large eddy simulation for modeling turbulent fluid flows explicitly resolves the largest scales, but requires modeling closure terms to account for the sub-filter scales. With the vast amount of data available from high-fidelity simulations, there are unique opportunities to leverage data-driven modeling techniques to formulate expressive and flexible closure models. Despite their flexibility, data-driven models struggle in domain shift settings, i.e. when deployed in configurations not captured in the training dataset. In particular, the efficacy of neural network surrogates is difficult to assess a priori due to the deterministic, point-estimate nature of predictions. In high-consequence applications, such models require reliable uncertainty estimates in the data-informed and out-of-distribution regimes. To quantify uncertainties in both regimes, we employ Bayesian neural networks which are able to capture both epistemic and aleatoric uncertainties. We will discuss challenges associated with the training and evaluation of these networks. Furthermore, we will discuss uncertainty embedding strategies to enable efficient sampling and propagation of uncertainty through high-fidelity simulations.

Bayesian neural networks↗
DOE OSTI2025

Using multiple high-resolution datasets to benchmark the energy exascale earth system model (E3SM) for renewable resource assessment

The United States is accelerating its shift toward a renewable energy system. However, renewable resources, which harness energy from the Earth system, are susceptible to both present-day climate variability and future climate change. For example, variations in regional climate can alter renewable energy production patterns and site viability. The use of high-resolution climate model projections can therefore facilitate and may be critical to long-term planning of renewable energy investments. However, climate models must first be validated for renewable resource assessment. This research employs multiple high-spatiotemporal-resolution datasets to assess the capability of the Department of Energy’s (DOE) Energy Exascale Earth System Model version 2 North American Regionally Refined Model (E3SMv2-NARRM) for predicting multi-year climatological values of solar and wind energy capacity factors in the continental U.S., with a focus on regional and seasonal variability. Present-day E3SMv2-NARRM simulations are compared with reported utility-scale production data obtained from the Energy Information Administration (EIA). In addition, E3SMv2-NARRM data are evaluated against non-climate benchmark models from the National Renewable Energy Laboratory, including the Wind Integration National Dataset Toolkit and the National Solar Radiation Database (NSRDB), as well as three wind energy datasets from PLUSWIND. Our analysis indicates that solar capacity factors from E3SM closely match those from the NSRDB dataset. However, both datasets tend to overestimate values by 10% in comparison to EIA data. Furthermore, biases in wind capacity factors within E3SM are notably pronounced in the West Coast regions, where the seasonal cycle diverges from EIA data.

Energy forecasting, Capacity factor, Renewable ene↗
DOE OSTI2022

Machine Learning Modeling Pipeline for Extracting Nuclear Proliferation Events of Interest from Open Data Sources (U)

In FY2020, the Savannah River National Laboratory (SRNL) and the Sanghani Center for Artificial Intelligence and Data Analytics at Virginia Polytechnic Institute and State University entered a collaboration funded by Department of Energy’s (DOE) Office of Defense Nuclear Nonproliferation Research and Development. The project’s mission was to take the first steps toward developing a demonstration prototype system that uses multiple machine learning and data analytics methods on largescale open data sources to identify new, developing, and/or undeclared nuclear programs. Given the SRNL team’s on-site perspective of events culminating in the DOE’s decision to pursue the Savannah River Plutonium Processing Facility (SRPPF), the team targeted the identification of events and indicators in retrospective datasets that pointed to the activity of “fissile core fabrication at the Savannah River Site” prior to the official announcement in May of 2018. A preliminary modeling pipeline was developed in FY20 that showed the datasets contained adequate signal for continuation of efforts. In FY21, a modular demonstration prototype modeling pipeline has continued in development for two text-based data sources: a broad internet archive (Webhose Ltd.) and a decahose Twitter database (i.e., a global sampling of one in every ten Tweets). The techniques that have been developed rely on graph theory and anomaly detection to identify contextual shifts in key words and phrases at various points in time such that indicators of events of interest could be identified and subsequently, events could be extracted from the corpuses. The foundational concept behind the approaches is that contextual shifts in key words and phrases can act as indicators of events of interest. Both datasets have proven successful in extracting events of interest related to pit production at the Savannah River Site prior to the official announcement. In addition, the pipelines have generated a wide range of events broadly summarized as: the awarding of DOE contracts at major sites, DOE investments in various programs, accidents at DOE national laboratories, speculations about the fate of pit production in the DOE complex, domestic and international shipments and receipts of nuclear materials at DOE sites, termination of non-proliferation agreements with Russia, termination of MOX, new weapons development approvals/testing, nuclear posture reviews, major DOE cleanup/production milestones, political opinions, and nuclear watch groups’ opinions, among many others.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Deep transfer operator learning for partial differential equations under conditional shift

Transfer learning enables the transfer of knowledge gained while learning to perform one task (source) to a related but different task (target), hence addressing the expense of data acquisition and labelling, potential computational power limitations and dataset distribution mismatches. Here, we propose a new transfer learning framework for task-specific learning (functional regression in partial differential equations) under conditional shift based on the deep operator network (DeepONet). Task-specific operator learning is accomplished by fine-tuning task-specific layers of the target DeepONet using a hybrid loss function that allows for the matching of individual target samples while also preserving the global properties of the conditional distribution of the target data. Inspired by conditional embedding operator theory, we minimize the statistical distance between labelled target data and the surrogate prediction on unlabelled target data by embedding conditional distributions onto a reproducing kernel Hilbert space. We demonstrate the advantages of our approach for various transfer learning scenarios involving nonlinear partial differential equations under diverse conditions due to shifts in the geometric domain and model dynamics. Our transfer learning framework enables fast and efficient learning of heterogeneous tasks despite considerable differences between the source and target domains.

42 ENGINEERING↗