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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data

The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive (QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI for community data and the Python-based software infrastructure that powers automated computation and storage of quantum chemistry (QC) results. The MolSSI-hosted central server provides the computational molecular sciences community a location to freely access tens of millions of QC computations for machine learning, methodology assessment, force-field fitting, and more through a Python interface. Facile, user-friendly mining of the centrally archived quantum chemical data also can be achieved through web applications found at the website. The software infrastructure can be used as a standalone platform to compute, structure, and distribute hundreds of millions of QC computations for individuals or groups of researchers at any scale. The QCArchiveInfrastructure is open-source (BSD-3C), code repositories can be found at github, and releases can be downloaded via PyPI and Conda. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry Data Science > Computer Algorithms and Programming

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Life-Cycle Greenhouse Gas Emissions and Human Health Trade-Offs of Organic Waste Management Strategies

Waste-to-energy systems can play an important role in diverting organic waste from landfills. However, real-world waste management can differ from idealized practices, and emissions driven by microbial communities and complex chemical processes are poorly understood. This study presents a comprehensive life-cycle assessment, using reported and measured data, of competing management alternatives for organic municipal solid waste including landfilling, composting, dry anaerobic digestion (AD) for the production of renewable natural gas (RNG), and dry AD with electricity generation. Landfilling is the most greenhouse gas (GHG)-intensive option, emitting nearly 400 kg CO 2e per tonne of organic waste. Composting raw organics resulted in the lowest GHG emissions, at -41 kg CO 2e per tonne of waste, while upgrading biogas to RNG after dry AD resulted in -36 to -2 kg CO 2e per tonne. Monetizing the results based on social costs of carbon and other air pollutant emissions highlights the importance of ground-level NH3 emissions from composting nitrogen-rich organic waste or post-AD solids. However, better characterization of material-specific NH 3 emissions from landfills and land-application of digestate is essential to fully understand the trade-offs between alternatives.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

A Guide to Nonaqueous Electrochemistry of f-Element Complexes

Electrochemistry is a powerful tool for assessing and understanding the redox chemistry of molecular complexes. Cyclic voltammetry enables the f-element community to study molecules in unusually high or low oxidation states, which potentially pose important broad-scope questions of electronic structure. In the pursuit of boundary-pushing compounds, reactive air- and moisture-sensitive species are often encountered, which can be challenging to characterize, especially when they are chemically incompatible with certain solvents, electrolytes, or electrodes or when their potentials lie outside of common electrochemical windows. Nonaqueous solvents and pseudo reference electrodes complicate many of the standard practices in acquiring high-quality and reproducible electrochemical data. This guide presents a detailed discussion of selecting appropriate cell conditions and referencing and addresses metrics for evaluating electrochemical and chemical reversibility. These methodological approaches have been extended to best practices for the electrochemical analysis of radioactive transuranic complexes.

Electrodes↗
DOE OSTI2026

Microbial inoculants for soil restoration: A Risk-Proportional Stewardship Framework Integrating Strain-Resolved Genomics and Adaptive Governance

Global soil degradation and increasing reliance on chemical inputs threaten agricultural sustainability, driving interest in microbial inoculants as tools for soil restoration. These biological products have the potential to enhance nutrient cycling, improve soil structure, and support plant resilience, but their environmental release raises important safety and stewardship considerations. Here, we propose a risk-proportional framework for the responsible deployment of microbial inoculants grounded in release-based stewardship. The framework integrates genome-resolved strain identification, exclusionary hazard screening, bioassay-based risk triage, ecological testing under realistic conditions, and monitored field deployment. Drawing on evidence from microbial ecology and invasion biology, we highlight how inoculants can alter resident microbial communities, influence ecosystem function, and, in some cases, facilitate gene flow, underscoring the need for risk assessment. We further outline a federated, genome-informed data infrastructure to support traceability, cross-jurisdiction learning, and adaptive management. Together, this approach provides a scalable and scientifically grounded pathway to balance innovation and safety, enabling microbial technologies to contribute to soil restoration and climate-resilient agriculture.

Edlund, Anna [OATH Inc]↗
DOE OSTI2022

GaAs Neutron Response Functions and Radiation Damage Metrics

The radiation effects community needs clear, well-documented, neutron energy-dependent responses that can be used in assessing radiation-induced material damage to GaAs semiconductors and for correlating observed radiation-induced changes in the GaAs electronic properties with computed damage metrics. In support of the objective, this document provides: a) a clearly defined set of relevant neutron response functions for use in dosimetry applications; b) clear mathematical expressions for the defined response functions; and c) updated quantitative values for the energy- dependent response functions that reflect the best current nuclear data and modelling. This document recaps the legacy response functions. It then surveys the latest nuclear data and updates the recommended response function to support current GaAs damage studies. A detailed tabulation for six of the energy-dependent response functions is provided in an Appendix.

36 MATERIALS SCIENCE↗
DOE OSTI2025

STARFIRE – Science and Technology Accelerated Research for Fusion Innovation and Reactor Engineering progress report

The STARFIRE hub leverages foundational science and technology (S&T) research and integrated plant modeling tools to advance Inertial Fusion Energy (IFE). S&T breakthroughs achieved in each thrust are incorporated into an integrated modeling tool to assess and prioritize remaining gaps to bridge for IFE to become viable. Scientific highlights span high-gain target design, diode-pumped solid-state lasers, and innovative target manufacturing. Key highlights include the investigation of shock propagation through various foam structures among other limiting factors of compression of IFE target, exploration of novel 3D printing techniques such as light-sheet additive manufacturing for 2-photon polymerization foams, and diode-pumped solid-state laser architectures required for several IFE approaches. In addition, the STARFIRE team has established two public-private working groups to address laser diode supply chain issues and test advanced laser diode configurations. Finally, a lite version of the integrated modeling tool has been developed to facilitate outreach and engage with private companies. STARFIRE’s management structure has been designed to ensure agile resource allocation, robust performance assessment, and alignment with the broader fusion energy mission. STARFIRE’s breakthroughs are disseminated to the community via reports, presentations, and publications, while agreements with private companies are set in place to protect proprietary information.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Ending the Energy-Poverty Nexus: An Ethical Imperative for Just Transitions

Arguments for a just transition are integral to debates about climate change and the drive to create a carbon-neutral economy. There are currently two broad approaches rooted in ethics and justice for framing just energy transitions. The first can be described as internal to the transition and emphasizes the anticipation, assessment, and redressing of harms created by the transition itself and the inclusion in transition governance of groups or communities potentially harmed by its disruptions. In this article, we propose a second approach to ethics and justice in an energy transition, which we describe as systemic or societal in scope. This approach complements attention to the proximate dynamics and impacts of the transition process with a focus on the distant societal and economic outcomes the transition brings into being and how they compare to conditions prior to the transition. It poses the question: do the transformative social, economic, and technological changes wrought by energy systems create more just societies and economies, or do they instead reinforce or recreate long-standing injustices and inequalities? We illustrate this approach with an assessment of one of the most significant existing forms of energy injustice: the energy-poverty nexus. We argue that the energy-poverty nexus reflects configurations of socio-energy systems that create complex, extractive feedbacks between energy insecurity and economic insecurity and, over time, reinforce or exacerbate poverty. We further argue that just energy transitions should work to disentangle these configurations and re-design them so as to create generative rather than extractive feedbacks, thus ending the energy-poverty nexus and creating long-term outcomes that are more just, equitable, and fair.

14 SOLAR ENERGY↗
DOE OSTI2024

Identifying Disadvantaged Communities in the United States: An Energy-Oriented Mapping Tool that Aggregates Environmental and Socioeconomic Burdens

This paper defines a policy-relevant nationwide composite index to identify communities disproportionately impacted by environmental, energy, and climate injustices in the United States. We review existing vulnerability indicators and indices to assess the tradeoffs of different design parameters, including variable selection, geographic unit, dimensionality reduction, weighting, and aggregation methods. From this methodological review, we create the first nationwide, census tract-level index of cumulative burden that includes energy-relevant indicators alongside climate, social, environmental, and economic indicators, and is flexible to the inclusion of additional data sources. We provide a summary of the sources of inputs used to develop a definition for "disadvantaged communities" that can be used to prioritize energy investments. We discuss use-cases for this index including the implementation of the Justice40 Initiative, which calls for 40% of certain federal clean energy benefits to flow to disadvantaged communities in the United States. We use our results to examine historic allocations of federal energy investments and show that communities that we identify as disadvantaged received about 37% fewer funds per capita than non-disadvantaged communities.

cumulative burden↗
DOE OSTI2021

Modeling SARS-CoV-2 proteins in the CASP-commons experiment

Critical Assessment of Structure Prediction (CASP) is an organization aimed at advancing the state of the art in computing protein structure from sequence. In the spring of 2020, CASP launched a community project to compute the structures of the most structurally challenging proteins coded for in the SARS-CoV-2 genome. Forty-seven research groups submitted over 3000 three-dimensional models and 700 sets of accuracy estimates on 10 proteins. The resulting models were released to the public. CASP community members also worked together to provide estimates of local and global accuracy and identify structure-based domain boundaries for some proteins. Subsequently, two of these structures (ORF3a and ORF8) have been solved experimentally, allowing assessment of both model quality and the accuracy estimates. Models from the AlphaFold2 group were found to have good agreement with the experimental structures, with main chain GDT_TS accuracy scores ranging from 63 (a correct topology) to 87 (competitive with experiment).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Clinical Natural Language Processing for Radiation Oncology: A Review and Practical Primer

Natural language processing (NLP), which aims to convert human language into expressions that can be analyzed by computers, is one of the most rapidly developing and widely used technologies in the field of artificial intelligence. Natural language processing algorithms convert unstructured free text data into structured data that can be extracted and analyzed at scale. In medicine, this unlocking of the rich, expressive data within clinical free text in electronic medical records will help untap the full potential of big data for research and clinical purposes. Recent major NLP algorithmic advances have significantly improved the performance of these algorithms, leading to a surge in academic and industry interest in developing tools to automate information extraction and phenotyping from clinical texts. Thus, these technologies are poised to transform medical research and alter clinical practices in the future. Radiation oncology stands to benefit from NLP algorithms if they are appropriately developed and deployed, as they may enable advances such as automated inclusion of radiation therapy details into cancer registries, discovery of novel insights about cancer care, and improved patient data curation and presentation at the point of care. However, challenges remain before the full value of NLP is realized, such as the plethora of jargon specific to radiation oncology, nonstandard nomenclature, a lack of publicly available labeled data for model development, and interoperability limitations between radiation oncology data silos. Successful development and implementation of high quality and high value NLP models for radiation oncology will require close collaboration between computer scientists and the radiation oncology community. Here, we present a primer on artificial intelligence algorithms in general and NLP algorithms in particular; provide guidance on how to assess the performance of such algorithms; review prior research on NLP algorithms for oncology; and describe future avenues for NLP in radiation oncology research and clinics.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2023

Environmental and Social Justice Considerations in a Circular Economy

A consideration of environmental justice (EJ) and social justice (SJ) is critical to minimize the impacts of technology deployment on local communities. SJ and EJ impacts occur in specific geographic locations but can cover a wide range of effects (e.g., air pollution, access to clean water, jobs, wages, and education), making it challenging to determine which metrics are appropriate to evaluate and which data are required for qualitative or quantitative analysis. This issue is only exacerbated when the technology in question is at an early technology readiness level (TRL) without community specific data. Here, we present a framework for evaluating the human health, local environment, and job implications of processes that are at early to middle TRLs. Using a case study on enzymatic polyethylene terephthalate (PET) recycling (middle TRL), we demonstrate how to qualitatively and quantitatively assess these EJ and SJ metrics for a circular economy context and how to communicate the results in a manner beneficial to both researchers and local communities.

circular economy↗
DOE OSTI2025

A roadmap to understanding and anticipating microbial gene transfer in soil communities

Engineered microbes are being programmed using synthetic DNA for applications in soil to overcome global challenges related to climate change, energy, food security, and pollution. However, we cannot yet predict gene transfer processes in soil to assess the frequency of unintentional transfer of engineered DNA to environmental microbes when applying synthetic biology technologies at scale. This challenge exists because of the complex and heterogeneous characteristics of soils, which contribute to the fitness and transport of cells and the exchange of genetic material within communities. Here, we describe knowledge gaps about gene transfer across soil microbiomes. Here, we propose strategies to improve our understanding of gene transfer across soil communities, highlight the need to benchmark the performance of biocontainment measures in situ, and discuss responsibly engaging community stakeholders. We highlight opportunities to address knowledge gaps, such as creating a set of soil standards for studying gene transfer across diverse soil types and measuring gene transfer host range across microbiomes using emerging technologies. By comparing gene transfer rates, host range, and persistence of engineered microbes across different soils, we posit that community-scale, environment-specific models can be built that anticipate biotechnology risks. Such studies will enable the design of safer biotechnologies that allow us to realize the benefits of synthetic biology and mitigate risks associated with the release of such technologies.

bioccontainment↗
DOE OSTI2021

Floor and ceiling effects in the EORTC QLQ-C30 Physical Functioning subscale among patients with advanced or metastatic breast cancer

The European Organization for Research and Treatment of Cancer (EORTC) Quality of Life Questionnaire Core 30 Physical Functioning subscale is a widely used patient-reported outcome measure that quantifies cancer patients' physical functioning. Strong floor/ceiling effects can affect a scale's sensitivity to change. The aim of this study was to characterize floor/ceiling effects of the physical functioning domain in patients with advanced/metastatic breast cancer enrolled in commercial clinical trials and a community-based trial. The clinical trial cohort comprised patients from 5 registrational trials submitted to the Food and Drug Administration for review (2010-2017). The community cohort comprised a subgroup of patients from the Alliance Patient Reported Outcomes to Enhance Cancer Treatment (PRO-TECT) trial. The distribution of patient responses to Physical Functioning items and the summed score were assessed at the baseline and 3-month follow-up for both cohorts. Descriptive statistics were used to determine floor/ceiling effects at the item and scale levels. The clinical trial cohort and the community cohort consisted of 2407 and 178 patients, respectively. Twenty-four percent or more of the respondents reported “not at all” for having trouble/needing help with each Physical Functioning item across both cohorts and measurement time points. Fourteen to twenty percent of the patients scored perfectly (100 of 100) on the Physical Functioning subscale summary measure (where higher scores indicated better physical functioning) across both cohorts and time points. Minor floor effects and notable ceiling effects were found at the item and scale levels of the Physical Functioning subscale, regardless of cohort, and this creates some uncertainty about its ability to detect changes in physical functioning among high-functioning patients. In conclusion, investigators may consider adding additional high-functioning items from the EORTC's item library to more accurately describe the impact of anticancer treatment on patients' physical functioning.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Where to cool off: a geospatial framework for placement of cooling centers

Indoor cooling is essential to reduce heat stress and increase passive survivability during heatwaves. Although air conditioning (AC) is recommended for maintaining indoor thermal comfort, low- and medium-income households in the U.S. often do not own an AC and/or limit AC usage to reduce energy consumption and associated costs, thereby risking their health and safety. With the frequency and intensity of heatwaves increasing, cooling centers are considered an appropriate alternative to indoor cooling and a possible mitigation strategy to prevent adverse health impacts of heat exposure. However, these centers are limited in numbers and not always accessible. This requires (i) developing a geospatial framework using physical and social factors for optimal siting of cooling centers to meet future needs and (ii) ranking of existing and potential cooling centers (schools, libraries, religious institutions) based on their accessibility among vulnerable populations and proximity to healthcare facilities. We developed and deployed a geospatial framework based on the Multi-criteria Decision Analysis approach in five U.S. cities (Los Angeles (LA), Phoenix, Austin, Atlanta, Miami) to evaluate the effectiveness of the framework in ranking cooling centers based on accessibility and population coverage. The results revealed that (i) access to cooling centers varies across cities and 32.2–50.7% of centers are within walking distance of the most vulnerable populations, (ii) vulnerable populations exposed to Urban Heat Island (UHI) effects are more likely to experience energy burden, and (iii) about 21.2–49.4% of population with high energy burden have access to these centers. Considering that more cooling centers are needed to assist energy burdened households alleviate heat exposure impacts, the framework developed herein could be adapted to incorporate other factors (e.g. health impacts, policies) to assess site suitability of existing shelters, identify potential sites for new cooling centers, and geo-target communities where energy efficient emerging technologies could be deployed to reduce heat stress.

58 GEOSCIENCES↗
DOE OSTI2024

2024 OES-Environmental 2024 State of the Science Report, Chapter 3: Marine Renewable Energy: Stressor-Receptor Interactions

Determining the potential effects of marine renewable energy (MRE) development on the ocean requires consideration of how each component of a tidal, wave, riverine, or other MRE system might affect marine animals, habitats that support marine communities, or processes that make up essential oceanographic and ecological systems. Researchers around the world have been assessing the potential effects of MRE deployments and operations using a variety of instruments, models, analytical methods, and approaches. The most common approach, and the one followed throughout this report, is the framework of stressor-receptor interactions (Boehlert & Gill 2010), where stressors are the components of an MRE device and associated system that may cause stress, injury, or death to a marine animal, habitat, or ecosystem. The receptors are the species, their habitats, and the oceanographic and ecological processes that support them.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

Using iterative random forest to find geospatial environmental and Sociodemographic predictors of suicide attempts

Despite a recent global decrease in suicide rates, death by suicide has increased in the United States. It is therefore imperative to identify the risk factors associated with suicide attempts to combat this growing epidemic. In this study, we aim to identify potential risk factors of suicide attempt using geospatial features in an Artificial intelligence framework. We use iterative Random Forest, an explainable artificial intelligence method, to predict suicide attempts using data from the Million Veteran Program. This cohort incorporated 405,540 patients with 391,409 controls and 14,131 attempts. Our predictive model incorporates multiple climatic features at ZIP-code-level geospatial resolution. We additionally consider demographic features from the American Community Survey as well as the number of firearms and alcohol vendors per 10,000 people to assess the contributions of proximal environment, access to means, and restraint decrease to suicide attempts. In total 1,784 features were included in the predictive model. Our results show that geographic areas with higher concentrations of married males living with spouses are predictive of lower rates of suicide attempts, whereas geographic areas where males are more likely to live alone and to rent housing are predictive of higher rates of suicide attempts. We also identified climatic features that were associated with suicide attempt risk by age group. Additionally, we observed that firearms and alcohol vendors were associated with increased risk for suicide attempts irrespective of the age group examined, but that their effects were small in comparison to the top features. Taken together, our findings highlight the importance of social determinants and environmental factors in understanding suicide risk among veterans.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Comparative Performance of Low Global Warming Potential (GWP) Refrigerants as Replacement for R-410A in a Regular 2-Speed Heat Pump for Sustainable Cooling

Heat pumps are currently being developed to reduce the energy footprint for residential and commercial building space conditioning and water heating loads in cold climates. To mitigate the nocuous impact of greenhouse gas emissions on the environment, and to create a carbon-neutral building stock, alternate lower-GWP refrigerants must also replace the predominant use of R-410A, without re-engineering the mechanical hardware. In this paper, we analyze the performance of lower-GWP alternative refrigerants (R-32, R-452B, R-454B, and R-466A) relative to the conventional R-410A and draw conclusions on the relative performances to meet cooling loads. The simulations are accomplished using the heat pump design model, a well-known, public-domain design tool with a free web interface and downloadable desktop version to support public use and the HVAC R&D community. The contributions contain detailed, hardware-based heat exchanger and system analyses to provide a comprehensive assessment. The results of the simulation are scrutinized from the first (capacity and energy efficiency) and second laws (exergy analysis) to identify sources of systemic inefficiency, the root cause of lost work. This rigorous approach provides an exhaustive analysis of alternate lower-GWP refrigerants to replace R-410A using the same hardware. The results have practical value in engineering heat pumps in an economy that is compelled to alter by the consequences and uncertainties of climate change, to reduce its anthropogenic carbon footprint.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Phyllosphere exudates select for distinct microbiome members in sorghum epicuticular wax and aerial root mucilage

Phyllosphere exudates create specialized microhabitats that shape microbial community diversity. We explored the microbiome associated with two sorghum phyllosphere exudates, the epicuticular wax and aerial root mucilage. We assessed the microbiome associated with the wax from sorghum plants over two growth stages, and the root mucilage additionally from nitrogen-fertilized and non-fertilized plants. In parallel, we isolated and characterized hundreds of bacteria from wax and mucilage, and integrated data from cultivation-independent and cultivation-dependent approaches to gain insights into exudate diversity and bacterial phenotypes. We found that Sphingomonadaceae and Rhizobiaceae families were the major taxa in the wax regardless of water availability and plant developmental stage to plants. The cultivation-independent mucilage-associated bacterial microbiome contained Erwiniaceae, Flavobacteriaceae, Rhizobiaceae, Pseudomonadaceae, Sphingomonadaceae, and its structure was strongly influenced by sorghum development but only modestly influenced by fertilization. In contrast, the fungal community structure of mucilage was strongly affected by the year of sampling but not by fertilization or plant developmental stage, suggesting a decoupling of fungal-bacterial dynamics in the mucilage. Our bacterial isolate collection from wax and mucilage had several isolates that matched 100% to detected amplicon sequence variants, and were enriched on media that selected for phenotypes including phosphate solubilization, putative diazotrophy, resistance to desiccation, capability to grow on methanol as a carbon source, and ability to grow in the presence of linalool and β-caryophyllene (terpenes in sorghum wax). This work expands our understanding of the microbiome of phyllosphere exudates and supports our long-term goal to translate microbiome research to support sorghum cultivation.

59 BASIC BIOLOGICAL SCIENCES↗