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At least 469 records · Page 26

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Influence of substitution pattern on the dynamics of internal conversion and intersystem crossing in thiopyridone isomers

We report a combined experimental and theoretical investigation of the ultrafast internal conversion (IC) and intersystem crossing (ISC) dynamics of two thiopyridone (TP) isomers in solution. Our study used ultrafast transient X-ray absorption spectroscopy (XAS) at the sulfur K-edge, in conjunction with electronic excited state surface hopping molecular dynamics and simulations of the excited state XAS, to investigate the impact of the functional group substitution pattern and solvent on the dynamics of IC and ISC. The combination of the localized X-ray probe and the simulation results enables, in part, the differentiation between ππ* and nπ* character excited states, as well as singlet and triplet states. Access to nπ* character excitations has particular value since they often prove challenging to assess with optical spectroscopy. For 2-TP, the photoexcited S 2 (ππ*) state rapidly undergoes IC to the S 1 (nπ*) state below the instrument response time, followed by ISC to the T 1 (ππ*) state on a timescale of 600 fs in acetonitrile. For 4-TP, the timescale of S 2 to S 1 IC increases to 330 fs and the timescale of ISC increases to more than 10 ps. The differences between isomers are rationalized by considering the key role of the, nπ* intermediates in mediating the intersystem crossing of these systems. Varying the substitution pattern of the molecule can stabilize or destabilize these intermediates leading to the increase in ISC rate in the ortho isomer as compared to the para isomer, while changing the solvent from acetonitrile to water had minimal effect on the electronic excited state relaxation mechanism.

Garratt, Douglas [SLAC National Accelerator Labora↗

DOE OSTI2014

Influence of substrate quality on structural properties of AlGaN/GaN superlattices grown by molecular beam epitaxy

Short-period AlGaN/GaN superlattices were established as versatile test structures to investigate the structural properties of molecular beam epitaxy (MBE)-grown GaN and AlGaN layers and their dependence on the GaN substrate quality. X-ray diffractometry data of the investigated superlattices allow access to relevant structural parameters such as aluminum mole fraction and layer thicknesses. The occurrence of theoretically predicted intense high-order satellite peaks and pronounced interface fringes in the diffraction pattern reflects abrupt interfaces and perfect 2-dimensional growth resulting in smooth surfaces. The data unambiguously demonstrate that the structural quality of the MBE grown layers is limited by the structural properties of the GaN substrate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Damsel: A Data Model Storage Library for Exascale Science

Computational science applications have been described as having one of seven motifs (the “seven dwarfs”), each having a particular pattern of computation and communication. From a storage and I/O perspective, these applications can also be grouped into a number of data model motifs describing the way data is organized and accessed during simulation, analysis, and visualization. Major storage data models developed in the 1990s, such as Network Common Data Format (netCDF) and Hierarchical Data Format (HDF) projects, created support for more complex data models. Development of both netCDF and HDF5 was influenced by multi-dimensional dataset storage requirements, but their access models and formats were designed with sequential storage in mind (e.g., a POSIX I/O model). Although these and other high-level I/O libraries have had a beneficial impact on large parallel applications, they do not always attain a high percentage of peak I/O performance due to fundamental design limitations, and they do not address the full range of current and future computational science data models. The goal of this project is to enable exascale computational science applications to interact conveniently and efficiently with storage through abstractions that match their data models. The project consists of three major activities: (1) identifying major data model motifs in computational science applications and developing representative benchmarks; (2) developing a data model storage library, called Damsel, that supports these motifs, provides efficient storage data layouts, incorporates optimizations to enable exascale operation, and is tolerant to failures; and (3) productizing Damsel and working with computational scientists to encourage adoption of this library by the scientific community. The product of this project, Damsel library, is openly available for download from http://cucis.ece.northwestern.edu/projects/DAMSEL. Several case studies and application programming interface reference are also available to assist new users to learn to use the library.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1982

Bubble domain technology for spacecraft onboard memory

Bubble device technologies for spacecraft onboard memory offer improved reliability and memory functional characteristics. Recent advances include Permalloy gap devices (commercially available) whose improved performance and higher density are attributable to an asymmetric chevron pattern. Secondly, an order of magnitude increase in density at less power than the Permalloy technology is possible with the ion implant technology. A third technology, the self-structured current access system, offers another order of magnitude improvement in density and data rate, and is being studied. Capacity estimates for Permalloy gap, ion implant, and self-structured current access systems are, respectively, 10 to the 8th, 10 to the 9th, and 10 to the 10th bits, and power per unit data rate efficiencies are 140, 60, and 2 W/Mbps. A flexible modular organization system, compatible with all of these device technologies, is analyzed, and, as the system is contained in a bubble, relatively simple retrofitting is foreseen.

Hayes, P. J.↗

NASA NTRS2014

Aggregation Tool to Create Curated Data albums to Support Disaster Recovery and Response

Despite advances in science and technology of prediction and simulation of natural hazards, losses incurred due to natural disasters keep growing every year. Natural disasters cause more economic losses as compared to anthropogenic disasters. Economic losses due to natural hazards are estimated to be around $6-$10 billion dollars annually for the U.S. and this number keeps increasing every year. This increase has been attributed to population growth and migration to more hazard prone locations such as coasts. As this trend continues, in concert with shifts in weather patterns caused by climate change, it is anticipated that losses associated with natural disasters will keep growing substantially. One of challenges disaster response and recovery analysts face is to quickly find, access and utilize a vast variety of relevant geospatial data collected by different federal agencies such as DoD, NASA, NOAA, EPA, USGS etc. Some examples of these data sets include high spatio-temporal resolution multi/hyperspectral satellite imagery, model prediction outputs from weather models, latest radar scans, measurements from an array of sensor networks such as Integrated Ocean Observing System etc. More often analysts may be familiar with limited, but specific datasets and are often unaware of or unfamiliar with a large quantity of other useful resources. Finding airborne or satellite data useful to a natural disaster event often requires a time consuming search through web pages and data archives. Additional information related to damages, deaths, and injuries requires extensive online searches for news reports and official report summaries. An analyst must also sift through vast amounts of potentially useful digital information captured by the general public such as geo-tagged photos, videos and real time damage updates within twitter feeds. Collecting and aggregating these information fragments can provide useful information in assessing damage in real time and help direct recovery efforts. The search process for the analyst could be made much more efficient and productive if a tool could go beyond a typical search engine and provide not just links to web sites but actual links to specific data relevant to the natural disaster, parse unstructured reports for useful information nuggets, as well as gather other related reports, summaries, news stories, and images. This presentation will describe a semantic aggregation tool developed to address similar problem for Earth Science researchers. This tool provides automated curation, and creates "Data Albums" to support case studies. The generated "Data Albums" are compiled collections of information related to a specific science topic or event, containing links to relevant data files (granules) from different instruments; tools and services for visualization and analysis; information about the event contained in news reports, and images or videos to supplement research analysis. An ontology-based relevancy-ranking algorithm drives the curation of relevant data sets for a given event. This tool is now being used to generate a catalog of Hurricane Case Studies at Global Hydrology Resource Center (GHRC), one of NASA's Distribute Active Archive Centers. Another instance of the Data Albums tool is currently being created in collaboration with NASA/MSFC's SPoRT Center, which conducts research on unique NASA products and capabilities that can be transitioned to the operational community to solve forecast problems. This new instance focuses on severe weather to support SPoRT researchers in their model evaluation studies

Ramachandran, Rahul↗

DOE OSTI2025

Leveraging large language models to automate the identification of healthcare access barriers for veterans

Objective: To develop and evaluate an automated system for identifying healthcare barriers focusing on transportation issues in veterans’ clinical notes using large language models (LLMs) and to assess the impact of different prompting strategies on classification performance and explanation consistency. Methods: We developed a hybrid system combining pattern matching for templated notes with LLM analysis for free-text notes. Using 2000 manually annotated clinical notes, we compared four prompting strategies (dual-role short, dual-role long, analysis-first, analysis-only) across Mistral-7B and Llama-3.1 models. We evaluated classification performance using standard metrics and assessed explanation consistency through embedding similarity analysis. Results: The analysis-first strategy achieved superior performance, with Mistral-7B reaching an F1 score of 0.914, outperforming traditional machine learning approaches (GBM: 0.786, BERT: 0.811). LLMs demonstrated higher explanation consistency within models (mean cosine similarity 0.887–0.908) compared to cross-model similarities (0.767–0.872). Pattern matching successfully handled 6.7% of templated notes deterministically. Mistral-7B showed greater internal consistency but higher abstention rates compared to Llama-3.1. Conclusion: Requiring LLMs to analyze evidence before classification improves both accuracy and explanation consistency for identifying transportation barriers in clinical notes. This approach enables automated barrier detection at scale while providing clinically relevant explanations, supporting both population-level healthcare planning and individual patient care decisions.

Healthcare access barriers↗

DOE OSTI2024

Riverine dissolved organic matter transformations increase with watershed area, water residence time, and Damköhler numbers in nested watersheds

Abstract Quantifying the relative influence of factors and processes controlling riverine ecosystem function is essential to predicting future conditions under global change. Dissolved organic matter (DOM) is a fundamental component of riverine ecosystems that fuels microbial food webs, influences nutrient and light availability, and represents a significant carbon flux globally. The heterogeneous nature of DOM molecular composition and its propensity for interaction (i.e., functional diversity) can characterize riverine ecosystem function across spatiotemporal scales. To investigate fundamental drivers of DOM diversity, we collected seasonal water samples from 42 nested locations within five watersheds spanning multiple watershed sizes (~ 5 to 30,000 km 2 ) across the United States. Patterns in DOM molecular richness, aromaticity, relative abundance of N-containing formulas, and putative biochemical transformations derived from high-resolution mass spectrometry were assessed across gradients of explanatory variables associated with watershed characteristics (e.g., watershed area, water residence time, land cover). We found that putative biochemical transformations were more strongly related to explanatory variables across watersheds than common bulk DOM parameters and that watershed area, surface water residence time and derived Damköhler numbers representing DOM reactivity timescales were strong predictors of DOM diversity. The data also indicate that catchment-specific land cover factors can significantly influence DOM diversity in diverging directions. Overall, the results highlight the importance of considering water residence time and land cover when interpreting longitudinal patterns in DOM chemistry and the continued challenge of identifying generalizable drivers that are transferable across watershed and regional scales for application in Earth system models. This work also introduces a Findable Accessible Interoperable Reusable (FAIR) dataset (> 300 samples) to the community for future syntheses.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

A historical and comparative review of 50 years of root data collection in Puerto Rico

Fine roots play an important role in plant nutrition, as well as in carbon, water, and nutrient cycling. Fine roots account for a third of terrestrial net primary production (NPP), and inclusion of their structure and function in global carbon models should improve predictions of ecosystem responses to climate change. However, studies focusing on underground plant components are much less frequent than those on aboveground structure. This is more marked in the tropics, where one-third of the planet's terrestrial NPP is produced. Some tropical forests have been more represented in the literature than others, as demonstrated in the collective studies in Puerto Rico. This Caribbean island's biodiversity, frequency of natural disturbances, ease of access to forests, and long-term plots have created an ideal place for the study of tropical ecological processes. This review of the literature emphasizes 50 years of root research and patterns revealed around Puerto Rico. The data in this review were compiled from scientific publications, conference reports, symposiums, and raw data shared by some researches. Emergent patterns include the shallow distribution of fine roots, the great variation in root biomass among different forest types, little variation in root phosphorus concentrations, the slow recovery of root biomass after Hurricane Hugo, and the fact that most data on roots come from the wet tropical Luquillo Experimental Forest, causing other habitat types to be underrepresented. This review also shows the gaps in knowledge about fine roots in the island's ecosystems, which should be used to promote and guide future studies. Abstract in Spanish is available with online material.

tropics↗

DOE OSTI2022

Light-Level Geolocation of the LANL Population of Western Bluebirds

Options for tracking and reconstructing animal movement are increasingly accessible due to rapidly decreasing costs, smaller sizes, and a proliferation of analytical inference techniques (Rutz and Hays, 2009; Wikelski et al., 2007). A wide variety of options exists for determining movement patterns of animals—from high-resolution pinpoint ARGOS satellite tags to time-consuming and logistically challenging radio telemetry. One option, light-level geolocation, offers small, affordable devices with long battery lives known as global location sensors (GLS), making them ideal for gathering preliminary migratory data. Geolocation works by inferring patterns of animal movement from light-level transitions between day and night (Hill and Braun, 2001). The recent advances in tracking technologies allow biologists to zoom in on migratory behavior, delineating heretofore-unidentified intraspecific migratory behavior (Delmore et al., 2012). The ubiquity of migratory divides (populations within a species that exhibit different migratory patterns) remains largely unknown, but their existence can lead to favorable demographic metrics (e.g., genetic diversity) in conservation contexts (Møller et al., 2011) and necessitate the development of population-specific conservation plans (Delmore et al., 2012). Delimiting the populations within a species that migrate and the extent of their migrations relative to individuals that remain resident across a species’ range has important evolutionary, ecological, and conservation implications. Within this context, Los Alamos National Laboratory (LANL) biologists have leveraged the local Avian Nestbox Network (ANN; Fair and Myers, 2002) to evaluate the migratory behaviors of a common local bird species, the Western Bluebird (Sialia mexicana).

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Addressing the split incentive challenge for rooftop solar PV and battery energy storage in multifamily rental buildings (CRADA 638 Final Report)

This project advances the understanding of how roof solar PV systems and battery energy storage systems (BESS) can be effectively deployed in multifamily residential buildings, a sector that has historically faced barriers due to misaligned incentives between landlords and tenants. By leveraging high-resolution building stock data and simulation tools, the research demonstrates how energy consumption patterns vary across building types, climates, and occupant characteristics, and how these variations influence the optimal sizing and operation of distributed energy resources. A key contribution is the development of a publicly accessible, web-based tool named RESIDE (Residential Energy Systems & Infrastructure Data Evaluation) that allows users to explore building energy use and evaluate solar and battery configurations without requiring specialized expertise. This significantly lowers the barrier to entry for stakeholders such as property owners, utilities, and policymakers. From a technical perspective, the project shows that integrating rooftop solar PV with battery energy storage can substantially reduce electricity costs and peak demand through strategies such as energy arbitrage and peak shaving. The modeling framework incorporates real-world constraints, including time-of-use electricity pricing and battery degradation, providing realistic and actionable insights. Economically, the results indicate that properly sized systems can deliver meaningful cost savings, improving the feasibility of energy investments in multifamily housing. More broadly, the project benefits the public by supporting the transition to affordable and reliable energy, particularly in rental multifamily housing where adoption has traditionally lagged.

14 SOLAR ENERGY↗

NASA NTRS2016

A New Look at Data Usage by Using Metadata Attributes as Indicators of Data Quality

This study reviews the key metrics (users, distributed volume, and files) in multiple ways to gain an understanding of the significance of the metadata. Characterizing the usability of data by key metadata elements, such as discipline and study area, will assist in understanding how the user needs have evolved over time. The data usage pattern based on product level provides insight into the level of data quality. In addition, the data metrics by various services, such as the Open-source Project for a Network Data Access Protocol (OPeNDAP) and subsets, address how these services have extended the usage of data. Over-all, this study presents the usage of data and metadata by metrics analyses, which may assist data centers in better supporting the needs of the users.

metadata↗

NASA NTRS2016

Web Map Apps using NASA's Earth Observing Fleet

Through the miracle of open web mapping services for satellite imagery, a garden of new applications has sprouted to monitor the planet across a variety of domains. The Global Imagery Browse Services (GIBS) provide free and open access to full resolution imagery captured by NASAs Earth observing fleet. Spanning 15+ years and running through as recently as a few hours ago, GIBS aims to provide a general-purpose window into NASA's vast archive of the planet. While the vast nature of this archive can be daunting, many domain-specific applications have been built to meet the needs of their respective communities. This presentation will demonstrate a diverse set of these new applications which can take planetarium visitors into (virtual) orbit, guide fire resource managers to hotspots, help anglers find their next catch, illustrate global air quality patterns to local regulators, and even spur a friendly competition to find clouds which are shaped the most like cats. We hope this garden will continue to grow and will illustrate upcoming upgrades to GIBS which may open new pathways for development. data visualization, web services, open access

data visualization↗

DOE OSTI2014

Reduced dimension rovibrational variational calculations of the S{sub 1} state of C{sub 2}H{sub 2}. II. The S{sub 1} rovibrational manifold and the effects of isomerization

Reduced dimension variational calculations have been performed for the rovibrational level structure of the S{sub 1} state of acetylene. The state exhibits an unusually complicated level structure, for various reasons. First, the potential energy surface has two accessible conformers, trans and cis. The cis conformer lies about 2700 cm{sup −1} above the trans, and the barrier to cis-trans isomerization lies about 5000 cm{sup −1} above the trans minimum. The trans vibrations ν{sub 4} (torsion) and ν{sub 6} (asym. bend) interact very strongly by Darling-Dennison and Coriolis resonances, such that their combination levels and overtones form polyads with unexpected structures. Both conformers exhibit very large x{sub 36} cross-anharmonicity since the pathway to isomerization is a combination of ν{sub 6} and ν{sub 3} (sym. bend). Near the isomerization barrier, the vibrational levels show an even-odd K-staggering of their rotational levels as a result of quantum mechanical tunneling through the barrier. The present calculations address all of these complications, and reproduce the observed K-structures of the bending and C–C stretching levels with good qualitative accuracy. It is expected that they will assist with the assignment of the irregular patterns near the isomerization barrier.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Intersecting heuristic adaptive strategies, building design and energy saving intentions when facing discomfort environment: A cross-country analysis

Occupants' adaptive strategies play an important role in the energy consumption of office buildings. Previous research has mostly focused on the adaptive strategies triggered by occupants' indoor discomfort; however, it is crucial to understand if specific adaptive strategies are linked to occupants' energy-saving intentions. This study explores the relationships among employees’ heuristic decision-making in their first choice of adaptive strategies (technological solutions or personal adjustments) when facing extreme discomfort conditions, and their energy-saving intentions, then links these patterns with building design, workplace contextual factors, and demographics. A cross-sectional survey was collected among university employees from China, Brazil, Italy, Poland, Switzerland, and the US. Our results demonstrated that the accessibility to indoor environmental controls (IECs) and office type are the significant factors for adaptive strategies. There was a positive relationship between the number of IEC features and the percentage of employees choosing a technological solution. When feeling too hot, occupants in private offices are more likely to adopt a technological solution, whereas occupants in cubicles are more likely to choose a personal adjustment. Occupants with energy-saving intentions are less likely to choose thermostat adjustments or use portable devices as adaptive strategies than their counterparts. Lastly, the cluster analysis suggests females were more likely to use adaptive strategies for energy-saving purposes than males. The majority of occupants would turn on/off lighting to save energy. The study provides the contributions in the connection between the heuristic decision-making process and energy-saving intentions and recommendations on design strategies for building architects, engineers, and managers.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Evaluating the role of green infrastructure features in post-disaster recovery – Case Study of Beaumont, Texas after tropical storm imelda

While green infrastructure (GI) can provide multiple environmental benefits, its role in post-disaster economic and social recovery remains relatively underexplored. This article investigates whether different characteristics of GI, such as size, shape, connectivity, and amenities, affect the resilience of local businesses following Tropical Storm Imelda in Beaumont, Texas. The study utilizes SafeGraph mobility data to analyze foot traffic patterns to local businesses before, during, and after the disaster. FRAGSTATS indices measure GI characteristics (e.g., area, shape index, fractal dimension, proximity) while park features such as sports facilities, playgrounds, water features, and accessibility are cataloged through manual observation. Ordinary Least Squares regression models assess the relationship between park characteristics and post-recovery business performance, controlling for demographic variables including income, race, and poverty levels. Results indicate that certain GI attributes significantly enhance business recovery. Points of interest within walking distance (0.5 miles) of parks demonstrated better post-recovery status compared to those beyond this range. Specifically, parks with larger areas (p < 0.01) and more complex shapes measured by fractal dimension index (p < 0.01) had the strongest positive impact on surrounding businesses' recovery. Interestingly, playgrounds showed a negative correlation with recovery (p < 0.05), likely due to flood damage rendering them unusable during the immediate recovery period. Social vulnerability factors, including higher poverty rates and minority populations, negatively affected recovery outcomes despite park proximity.

Economic resilience↗

DOE OSTI2024

Quantum-parallel vectorized data encodings and computations on trapped-ion and transmon QPUs

Compact data representations in quantum systems are crucial for the development of quantum algorithms for data analysis. In this study, we present two innovative data encoding techniques, known as QCrank and QBArt, which exhibit significant quantum parallelism via uniformly controlled rotation gates. The QCrank method encodes a series of real-valued data as rotations on data qubits, resulting in increased storage capacity. On the other hand, QBArt directly incorporates a binary representation of the data within the computational basis, requiring fewer quantum measurements and enabling well-established arithmetic operations on binary data. We showcase various applications of the proposed encoding methods for various data types. Notably, we demonstrate quantum algorithms for tasks such as DNA pattern matching, Hamming weight computation, complex value conjugation, and the retrieval of a binary image with 384 pixels, all executed on the Quantinuum trapped-ion QPU. Furthermore, we employ several cloud-accessible QPUs, including those from IBMQ and IonQ, to conduct supplementary benchmarking experiments.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Mid-infrared intersubband polaritons in dispersive metal-insulator-metal resonators

We demonstrate room-temperature strong coupling between a mid-infrared (λ = 9.9 μm) intersubband transition and the fundamental cavity mode of a metal-insulator-metal resonator. Patterning of the resonator surface enables surface-coupling of the radiation and introduces an energy dispersion which can be probed with angle-resolved reflectivity. In particular, the polaritonic dispersion presents an accessible energy minimum at k = 0 where—potentially—polaritons can accumulate. We also show that it is possible to maximize the coupling of photons into the polaritonic states and—simultaneously—to engineer the position of the minimum Rabi splitting at a desired value of the in-plane wavevector. This can be precisely accomplished via a simple post-processing technique. The results are confirmed using the temporal coupled mode theory formalism and their significance in the context of the strong critical coupling concept is highlighted.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

pvOps: a Python package for empirical analysis of photovoltaic field data

The purpose of pvOps is to support empirical evaluations of data collected in the field related to the operations and maintenance (O&M) of photovoltaic (PV) power plants. pvOps presently contains modules that address the diversity of field data, including text-based maintenance logs, current-voltage (IV) curves, and timeseries of production information. The package functions leverage machine learning, visualization, and other techniques to enable cleaning, processing, and fusion of these datasets. These capabilities are intended to facilitate easier evaluation of field patterns and extraction of relevant insights to support reliability-related decision-making for PV sites. The open-source code, examples, and instructions for installing the package through PyPI can be accessed through the GitHub repository.

14 SOLAR ENERGY↗