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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Experimental Characterization of Hygrothermal Aging: Competition Between Thermo-Oxidation and Hydrolysis Phenomena

Abstract In this work, we have presented a comparison between effects of accelerated thermo-oxidative, hydrolytic and hygrothermal aging on the mechanical and chemical properties of a polyurethane based (PUB) adhesive. The adhesive is a flexible adhesive which is extensively used in automobile industry as a glass sealant. During service life it gets exposed to the hygrothermal environment and the integrity of matrix interface is most vulnerable. This study focuses on weighing and comparing effects of different aging environments on material behavior; and it shows that hygrothermal aging environment results as a competition between two sub-aging phenomena i.e., thermo-oxidation and hydrolytic aging. Samples were exposed to 0%RH, 80%RH and submerged condition in distilled water. Uni-axial tensile tests, and cross-link density analysis by swelling test were carried out on as-received and aged samples. The aging process was conducted at three different temperatures (60°C, 80°C and 95°C) and for four different exposure durations of 1, 10, 30, and 90 days. This work confirms that the effect of hygrothermal aging is a result of competition between thermo-oxidation and hydrolytic aging environments. The total mechanical and environmental damage incurred by specimens is a collaborative effect of all exposure environments involved i.e., aging time, temperature, oxygen, water and humidity. The results are in agreement with the chemical test outcomes as well.

Shaafaey, Mamoon↗
DOE OSTI2016

NDMAS implementation and data qualification for accident tolerant fuel experiments

In order to meet quality and regulatory requirements associated with the U.S. Department of Energy Accident Tolerant Fuels (ATF) experiments, all data and documentation associated with ATF component fabrication, characterization, traceability, testing and post irradiation examination are being managed using the Nuclear Data Management and Analysis System (NDMAS). NDMAS melds commercial off-the-shelf software to provide the full range of needed functionality. The core component of NDMAS is the SAS Enterprise Business Intelligence software, which provides data manipulation, statistical and graphical capabilities, and delivery of live content to web pages. Content delivery to both Idaho National Laboratory researchers and external users via a web interface is managed using SharePoint, which is access-controlled. Additionally, scripts, macros, and commercial wrappers may be used or written by the NDMAS team to control interfaces between SAS and the structured query language server, where much of the data reside. ATF experiment data and documentation stored in the NDMAS database may be utilized to support Nuclear Regulatory Commission licensing of ATF concepts for commercial Light Water Reactor demonstration. Therefore, Data Qualification Plans are being developed to screen and tag all document and data input for ATR water loop testing, Transient Reactor Testing (TREAT), and post irradiation examination. A project-wide document library has been created in the ATF NDMAS SharePoint Site for general unrestricted document and information access. Restricted libraries have also been created to allow individual customer access to restricted documents. Data from ATR water loop instrumented lead experimentation, TREAT, and post-irradiation examination will be available to program participants on the SharePoint site as they are collected. This offers a unique capability for team collaboration while these tests are being conducted. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Integrating environmental understanding into freshwater floatovoltaic deployment using an effects hierarchy and decision trees

Abstract In an era of looming land scarcity and environmental degradation, the development of low carbon energy systems without adverse impacts on land and land-based resources is a global challenge. ‘Floatovoltaic’ energy systems—comprising floating photovoltaic (PV) panels over water—are an appealing source of low carbon energy as they spare land for other uses and attain greater electricity outputs compared to land-based systems. However, to date little is understood of the impacts of floatovoltaics on the hosting water body. Anticipating changes to water body processes, properties and services owing to floatovoltaic deployment represents a critical knowledge gap that may result in poor societal choices and water body governance. Here, we developed a theoretically-derived hierarchical effects framework for the assessment of floatovoltaic impacts on freshwater water bodies, emphasising ecological interactions. We describe how the presence of floatovoltaic systems may dramatically alter the air-water interface, with subsequent implications for surface meteorology, air-water fluxes and physical, chemical and biological properties of the recipient water body. We apply knowledge from this framework to delineate three response typologies—‘ magnitude’ , those for which the direction and magnitude of effect can be predicted; ‘ direction’ , those for which only the direction of effect can be predicted; and ‘ uncertain’ , those for which the response cannot be predicted—characterised by the relative importance of levels in the effects hierarchy. Illustrative decision trees are developed for an example water body response within each typology, specifically, evaporative water loss, cyanobacterial biomass, and phosphorus release from bed sediments, and implications for ecosystem services, including climate regulation, are discussed. Finally, the potential to use the new understanding of likely ecosystem perturbations to direct floatovoltaic design innovations and identify future research priorities is outlined, showcasing how inter-sectoral collaboration and environmental science can inform and optimise this low carbon, land-sparing renewable energy for ecosystem gains.

Environmental Sciences & Ecology↗
DOE OSTI2021

Expanded Capabilities and Opportunities for Virtual Beamline Code

In the 25 years since LLNL broke ground on the National Ignition Facility (NIF) - a cornerstone of the National Nuclear Security Administration’s Stockpile Stewardship Program - the NIF and Photon Science (NIF&PS) Directorate has steadily pushed the boundaries of laser physics, nonlinear optics, and photonics in service of inertial confinement fusion experiments, and advanced photon sources development. Beyond the 192 beamlines of the primary laser facility with its world-record energy and fusion yields, NIF&PS capabilities have expanded to include chirped-pulse amplification, kilojoule petawatt-class short-pulse systems to generate hard x-ray radiographic probes, high-average power lasers as secondary sources for generation or wake field particle acceleration along directed energy applications, and other scientific pursuits. The Computing Directorate partners with NIF&PS on numerous projects and technologies from diagnostic measurements and high performance control systems to data analysis, information technology infrastructure, and scientific simulation code development. “This strong collaboration enables cutting-edge science, particularly with regard to physics-based modeling and simulation,” says physicist Jean-Michel Di Nicola. One crucial capability for NIF&PS is the Virtual Beamline (VBL) laser simulation code. It can model all the major laser physics and technology involved in the design optimization, commissioning, and operations of advanced laser architectures from tabletop to NIF-scale. VBL provides researchers with high-fidelity models and high-resolution calculations of laser performance predictions—including for the entire NIF laser system, the Advanced Radiographic Capability, parts of the High Repetition-Rate Advanced Petawatt Laser System laser delivered to the Czech Republic, and the Optical Science Laser. After more than two decades of experimentally verified physics and computing enhancements, this unique workhorse code is wrapping up another major milestone: migration from Java to C++ with a flurry of user interface and optimization features, as well as laser physics and high-resolution enhancements thanks to parallel execution on Livermore Computing platforms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

GeoTGo: AI/ML software for development of community geothermal resources

For effective and equitable outcomes in achieving the national goal of net-zero carbon emissions, communities must be not only included, but even lead the implementation of innovative green-energy technologies. Collaborations with communities should happen through informed decision-making, community-centered research and engagement of stakeholders at the local, state, and regional levels. Community-led research and implementation are fundamental to achieving success. These collaborations include rule makers, environmental regulators, clean energy industries, and technology researchers and developers. Unfortunately, many green infrastructure initiatives still adhere to a top-down and expert-driven process of site selection and design without awareness and acknowledgment of public engagement needs. This can lead to costly delays, including lawsuits, and ultimately less than desired or lacking outcomes as well as missed opportunities1. Geothermal, like many new technologies whose social and economic impacts are not fully understood, often cause disproportionately high adverse effects on disadvantaged communities. These effects can be related to human health, environmental, climate, and other cumulative impacts, as well as the accompanying economic challenges of these impacts. We are focusing our work on the needs of the New Mexico Native American Pueblos and Tribes (NMP&T). To address these needs, we are developing a novel web-based interactive software and user friendly interface called GeoTGO (https://geotgo.com) that provides everything that is needed for communities to better understand and develop their geothermal resources. We will bridge the gap between technology advancements and community needs by facilitating the interactions between the geothermal industry, regulators, stakeholders, and end-users. GeoTGO will merge data, software (including data analysis, text mining, artificial intelligence, and modeling tools), knowledge, expertise, and experience to provide fast processing and dissemination of the latest information about cutting-edge geothermal technologies to users and communities. More information about the project is available at https://envitrace.com/projects/geotgo.html.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

The Accelerator Neutrino Neutron InteractionExperiment: Design, Construction and Preparationfor First Physics

This thesis covers work performed for the Accelerator Neutrino Neutron Interaction Experiment (ANNIE) between 2015 and 2020. ANNIE is a beamline neutrino experiment located at the Fermi National Accelerator Laboratory in Chicago. Its primary physics goals are the measurement of neutrino interaction cross-sections on oxygen, and a measurement of the multiplicity of final state neutrons from these interactions, both as functions of final state kinematics. In order to achieve these goals ANNIE will be pioneering the use of Large Area Picosecond Photodetectors and the use of gadolinium doping to enhance neutron visibility in a water Cherenkov detector. Over the time period of this thesis the ANNIE detector was constructed, an initial 'Phase I' background run was completed, the detector was decommissioned and then substantially upgraded in preparation for the main 'Phase II' physics run. At the time of writing ANNIE is being re-commissioned, with Phase II data taking anticipated to begin in 2021. During this time I spent 21/2 years on-site contributing to almost all aspects of hardware work, while performing software development for the simulation and analysis frameworks. As my first software task I developed Monte Carlo simulations of the detector response, based on the WCSim framework. While thismore » framework provided a starting point for the tank simulation significant modifications were required to implement the complete ANNIE detector system. This included a rewrite of the geometry, along with modifications to the photosensor definitions, hit collections, digitization, triggering, input and output interfaces, etc. To take advantage of improved modelling of neutrons in Geant4.10 the physics lists were also reimplemented in the new version format. As part of this work I determined performance metrics based on the output files, calculating kinematic acceptance, detector efficiency and expected event rates. My contributions on reconstruction focused primarily on the MRD, for which I implemented two track reconstruction algorithms, specialised for high and low energy muons. The high energy algorithm achieves >90% efficiency for tracks with at least 8 hits, and is robust against dead paddles and unrelated hits. The low energy algorithm performs a search in combination with tank information to provide sensitivity down to a single MRD hit. Early data handling work for the Phase I background run included writing the code for handling TDC hits and performing studies on neutron detection without the requirement of multi-hit coincidence. As the collaboration moved to a new framework for the Phase II analysis I performed a substantial amount of work to develop the codebase, implementing tools to perform tasks such as file IO, data parsing, waveform processing, event building, timestamp alignment, time clustering, hit residual calculation, event visualisation etc. I helped develop the python API for integrating multi-language tools, and ported the framework into a Singularity container to provide a self-contained environment that…« less

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Proliferated Resilient Economical Half-Meter Aperture Space Telescopes (PREEMPT)

The PREEMPT LDRD was motivated by a major national need for better space-based imaging systems that are both high performing and affordable for the US Government. Current optical payloads for intelligence, surveillance and reconnaissance (ISR) and space domain awareness (SDA) missions can cost hundreds of millions of dollars and take years to develop, which makes it difficult to build the large constellations required for persistent, world-wide coverage. To address this, the team aimed to advance a different kind of large-aperture (>25 cm) telescope, called a monolithic telescope, in which key optical surfaces are built into a single piece of fused silica. This design greatly reduces payload and spacecraft complexity, the need for precision focus actuators, improves mechanical and thermal robustness, and lowers cost when compared with traditional Cassegrain telescopes that rely on many precisely aligned components. The project focused on five primary thrusts. The first thrust was to advance the concept of a V10, 25 cm, monolithic telescope forward from optical design to flight-ready stage. This was accomplished in partnership with Optimax, who delivered the first test unit in the early stages of the LDRD. The team developed several technologies necessary for this optic to be integrated into a flight demonstration. These include carbon fiber housings, highly detailed structural and thermal models and stress-reducing elastic averaging Hirth groove designs. These technologies resulted in a successful maturation of the optic, which is now slated to fly in late 2026/early 2027 for a demonstration mission. The second thrust was to advance the manufacturability of these optics. In collaboration with NIF’s optical manufacturing shop, we reduced polishing time from 480 hours to 65 hours through the implementation of optimized processes and new tools. The NIF team utilized a conceptual V8 (18 cm) optic to demonstrate this optimization, though it can be applied to the rest of the monolithic optic portfolio. Third, the team developed the first conceptual V20 (50 cm) payload, which is slated to be the next generation of LLNL optical payload systems. A set of structural, dynamic and thermal simulations were performed to identify potential challenges in the future development of this payload. Early-stage simulations suggest the payload is feasible, though thermal management will be the key focus area to maintain optimal performance. Fourth, a non-linear model of Viton was developed, to further enhance the reliability of our structural and dynamic models for future payloads. Viton acts as the primary interface material between the optic and its housing. Lastly, the team focused on successfully displaying the feasibility of using additively manufactured metal composites for optical space payloads. The team successfully demonstrated layer by layer deposition of Al-SiC composites, which have highly tunable structural and coefficient of thermal expansion (CTE) properties. These are crucial for optical payloads because CTE mismatch is one of the causes for degraded optical performance for telescopes in orbit. Overall, the work showed that monolithic telescopes could become a practical, lower-cost path to high-resolution space imaging for both national security and scientific missions.

42 ENGINEERING↗
DOE OSTI2024

Extending Rucio with modern cloud storage support

Rucio is a software framework designed to facilitate scientific collaborations in efficiently organising, managing, and accessing extensive volumes of data through customizable policies. The framework enables data distribution across globally distributed locations and heterogeneous data centres, integrating various storage and network technologies into a unified federated entity. Rucio offers advanced features like distributed data recovery and adaptive replication, and it exhibits high scalability, modularity, and extensibility. Originally developed to meet the requirements of the high-energy physics experiment ATLAS, Rucio has been continuously expanded to support LHC experiments and diverse scientific communities. Recent R&D projects within these communities have evaluated the integration of both private and commercially-provided cloud storage systems, leading to the development of additional functionalities for seamless integration within Rucio. Furthermore, the underlying systems, FTS and GFAL/Davix, have been extended to cater to specific use cases. This contribution focuses on the technical aspects of this work, particularly the challenges encountered in building a generic interface for self-hosted cloud storage, such as MinIO or CEPH S3 Gateway, and established providers like Google Cloud Storage and Amazon Simple Storage Service. Additionally, the integration of decentralised clouds like SEAL is explored. Key aspects, including authentication and authorisation, direct and remote access, throughput and cost estimation, are highlighted, along with shared experiences in daily operations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Policy, Permit, Perform: Using City Benchmarking Data and Building Construction Permit History to Identify Energy Performance Improvements

The City of Portland (City) and Multnomah County 2015 Climate Action Plan targets a 40 percent reduction in carbon emissions below 1990 levels by 2030. To reach this goal, the plan includes a key objective to reduce the total energy use of existing buildings by 25 percent. Buildings are responsible for one-half of carbon emissions in Portland, Oregon, U.S., and improving their performance is critical to achieving the City’s climate goals. As part of its climate action planning, the City passed an ordinance on April 22, 2015, requiring commercial buildings 20,000 ft2 and larger to benchmark and disclose annual energy performance metrics through ENERGY STAR® Portfolio Manager® (ESPM), including greenhouse gas emissions, building energy use intensity (EUI) and ENERGY STAR scores. Twenty-five cities in the U.S. have adopted similar policies requiring energy benchmarking. These policies are generating a treasure trove of data about the drivers of building performance, but practitioners are only beginning to link benchmarking data to other datasets to produce actionable insight into improving building performance. In 2016, the City received a financial assistance award from the U.S. Department of Energy (DOE) through the Cities Leading through Energy Analysis and Planning project (Award Number DE-0007737). Portland’s project evaluated the application of the DOE Building Energy Asset Score Tool and rating system developed by Pacific Northwest National Laboratory (PNNL) to commercial buildings that report to the City. The City used building construction permit history to develop Asset Scores for a set of office buildings that reported energy performance for 2015 – the first year the City mandated energy benchmarking and reporting for commercial buildings 50,000 ft2 and larger. The primary project objective was to link energy benchmarking data and commercial building permit data to analyze commercial buildings systems that present the best, specific opportunities to improve energy performance. Integrating these datasets from two City departments, the Bureau of Development Services and the Bureau of Planning and Sustainability, could expand Portland’s use of analytics to inform climate policy decisions and strategic targeting of financial incentives for building owners and managers who are best positioned to improve the performance of their buildings. The project began with the commercial benchmarking data received for 340 commercial buildings that submitted calendar year 2015 energy reports. The City retained Research Into Action and Energy 350 (RIA team) to evaluate this self-reported benchmarking data. Based on a survey of 53 building managers, the RIA team found that most respondents used the City’s compliance tools, including a How-to Guide and Help Desk, and found access to utility data to be straightforward. However, almost one-third of the respondents encountered challenges when estimating the gross floor area (GFA), and some experienced confusion regarding the input of property use types and details into ESPM. Based on the RIA team’s recommendations, the City refined its How-to Guide, created online answers to frequently asked questions, and hosted office hour sessions to help building managers accurately characterize their building’s physical characteristics and operations in ESPM. Concurrently with the RIA team’s evaluation, the City worked with PNNL to estimate DOE Asset Score Preview (Preview) scores for 181 of the 340 commercial buildings that submitted ESPM reports to the City. Asset Score Tool is a web-based tool developed by PNNL for DOE to evaluate and rate the as-built energy efficiency of a building. Asset Score Tool’s full analysis capability runs a detailed energy model based on building geometry, age, envelope, lighting and mechanical systems using standard operating assumptions to give the building a score, similar to a miles per gallon rating for a car. Preview, a simplified deployment of the full Asset Score Tool, provides a preliminary score range using only seven data points, six of which are readily available in the ESPM benchmarking data. Analysis of the combined Preview scores and the operational ESPM scores identified buildings with a high potential for energy improvements through either retro-commissioning and retuning of existing operations or capital investments into building systems. The City contracted Whole Building Solutions (WBS) to mine building permit history and develop full Asset Scores for a subset of 26 office buildings that were eligible for both ENERGY STAR scores and Asset Scores. WBS researched permits and building plans to identify mechanical, lighting and envelope systems and other building characteristics necessary to complete Asset Scores. This historical data was recorded using the web-based Asset Score Tool, which evaluates the as designed energy efficiency of existing buildings. Much of this City information was available online after 2010; however, WBS had to search through microfiche files and the City’s database to obtain permit and plan history prior to 2010. Although building geometry, mechanical system type and basic envelope information was consistently identifiable, WBS found permit data gaps that prevented complete and accurate Asset Scores for most of the office buildings. If the City decides to develop Asset Scores based on building permit information in the future, WBS recommended requiring lighting plans, control diagrams and as-built drawings that reflect how the buildings are actually constructed. In addition, WBS recommended uploading plans and permits from microfiche storage into a more comprehensive, searchable database consistent with the City’s current online permit information. To identify the actual lighting types, WBS and City staff conducted site visits of all 26 office buildings. As part of managing the flow of ESPM and Asset Score data for the project, Earth Advantage, a sub-recipient of the Cities-LEAP award, created a DOE Standard Energy Efficiency Data (SEED) (USDOE 2018) instance for the City and used Asset Score’s Application Programming Interface (API) (Asset Score 2018) capabilities to develop two new features in the SEED Platform™: (1) automated Asset Score Preview ranges calculated based on benchmarking data and the City’s estimate of number of building floors; and (2) storage of full Asset Score information. Leveraging the construction permit history and site visit information for the 26 office buildings, The Cadmus Group (Cadmus) analyzed benchmarking data and Asset Score information to identify opportunities and drivers to improve performance. Correlation and regression analysis of the combined dataset was completed to determine whether building operations or specific systems – mechanical, lighting or envelope – present the best opportunities to improve energy performance. The central outcome of this project was Cadmus’ detailed analysis of the richer dataset that was created by combining the City of Portland’s commercial building permit activity and building-specific energy performance information based on metrics from ESPM and Asset Score Tool. Some of their findings collaborate with well-known facts, such as buildings with less efficient lighting systems are good targets for efficiency improvements through lighting upgrades. This analysis also helped identify that individual heating, ventilation, and air conditioning (HVAC) equipment efficiency does not necessarily correlate with building performance. However, overall HVAC system performance, as measured with the Total System Performance Ratio (TSPR) metric, is a better indicator of building performance (Goel et al. 2014). As a metric, TSPR considers whole system performance that includes equipment efficiency and system controls, such as resets for static pressure and chilled water setpoints, which can be more effective and financially feasible options for improving building performance. Given the high cost associated with envelope retrofits, opportunities to upgrade envelope insulation are likely to be limited. However, buildings with single-pane and non-thermal break windows are good candidates for window replacements, such as upgrading to double-pane windows with thermal breaks. This research project determined that developing Asset Scores based on site visits is preferable to mining City building permit data. In addition, the use of benchmarking data to develop Asset Score Preview Scores is recommended as a first step in engaging building managers to develop full Asset Scores. Asset Score Tool outputs can help building managers quickly identify opportunities for improvement and then work with the utility incentive administrator and energy service providers to develop their retrofit plan. Where full Asset Scores are available, analysis using a quadrant matrix with ENERGY STAR scores is recommended to identify buildings that present the best opportunities for operational-behavioral improvements versus ones with opportunities for upgrades to physical building systems. This workflow and the tools will help cities, utility incentive administrators, building portfolio managers and energy service providers develop energy programs and strategies for screening and analysis of buildings with the greatest energy savings potential. This report describes the project approach and research results to inform future coordination of ESPM and Asset Score data, including the use of benchmarking data to generate Preview scores. Given better awareness of energy performance, building managers can make more informed decisions to reduce energy consumption and carbon emissions. With cities, states and jurisdictions adopting benchmarking and auditing ordinances, there are substantial amounts of data submitted to cities that could be used to inform investments in energy efficiency.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2015

EDF industrial strategy for the management of radioactive waste - 15204

In France, EDF is in charge of electronuclear power operation since the sixties and consequently has to manage radioactive waste. Radioactive waste management is based on the control of each industrial step, taking into account the classification by activity level and radioactive half life. The main steps are to limit waste quantities at the generation stage, sort out non-rad and recoverable items from the waste, recycle, treat and package the radioactive waste as soon as it is generated, limit the use of interim storage, prepare and achieve as soon as reasonably practicable conditioning and disposal. EDF aims to empower operators in charge of NPP operating and of decommissioning and to centralize interfaces with the stakeholders in order to pool management routes and to guarantee the consistency of our industrial policy. The French regulatory framework for the management of radioactive waste and material is set by the French 2006 planning Act, in line with the European Directive. The legal framework structures interactions between EDF and the regulatory bodies (Nuclear Safety Authority, General Directorate for Energy and Climate), the French National Radioactive Waste Management Agency (ANDRA) and other waste producer (mainly AREVA Company and CEA). Regarding short lived waste, management routes are in current operation for the large majority of this waste generated both by power plants in service and during decommissioning. EDF is working on new management route for metallic materials knowing the future evolution of deposits is the field of large refit and decommissioning activities. Regarding long lived waste, disposal development represents a major stake for EDF. EDF contributes to design studies of the geological disposal center and collaborates with ANDRA for the acceptance of future national waste disposal. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Large Language Models (LLMs) for Energy Systems Research

The integration of Large Language Models (LLMs) in energy systems research promises transformative results, as demonstrated in this work, particularly in the realms of information retrieval and legal document analysis. We have developed a chat-based interface, specifically designed to query an extensive corpus of technical reports from the National Renewable Energy Laboratory (NREL). This interface capitalizes on the natural language processing capabilities of LLMs, providing future consumers of NREL research with a user-friendly platform to access and extract valuable information from technical documents, thus enhancing the dissemination of research to the public. In addition to information retrieval, we have employed LLMs to extract renewable energy siting ordinances from a variety of legal documents, a task traditionally driven by significant human labor. This automated extraction not only supports the ongoing development of the high-impact NREL siting ordinance database but also ensures the database's accuracy and comprehensiveness. Crucially, we have augmented the performance of LLMs through the integration of a decision tree framework, resulting in a substantial improvement in extraction accuracy. Comparative analysis with manual efforts has shown that this approach not only rivals but also significantly surpasses human accuracy, heralding increased reliability in legal document analysis for energy systems research. To democratize access to these advancements and foster collaborative research, we introduce the "Energy Language Model" (ELM), an open-source software package. ELM encapsulates the methodologies and tools developed in this work, providing researchers and practitioners with a robust toolkit to conduct similar analyses within their respective domains. Through these contributions, this work underscores the immense potential of LLMs in revolutionizing energy systems research, improving accuracy, efficiency, and accessibility in the field.

automation↗
DOE OSTI2018

DES science portal: Computing photometric redshifts

We present the Dark Energy Survey (DES) Science Portal, an integratedweb-based data interface designed to facilitate scientific analysis. Wedemonstrate how the Portal can provide a reliable environment to accesscomplete data sets, provide validation algorithms and metrics in the case ofmultiple methods and training configurations, and maintain the provenancebetween the different steps of a complex calculation, while ensuringreproducibility of the results. We use the estimation of DES photometricredshifts (photo-$z$s) as an example. A significant challenge facingphotometric surveys for cosmological purposes, such as DES, is the need toproduce reliable redshift estimates. The choice between competing algorithmsand configurations and the maintenance of an up-to-date spectroscopic databaseto build training sets, for example, are complex tasks when dealing with largeamounts of data that are regularly updated and constantly growing. We show howthe DES Science Portal can be used to train and validate several photo-$z$algorithms using the DES first year (Y1A1) data. The photo-$z$s estimated inthe Portal are used to feed the creation of catalogs for scientific workflows.While the DES collaboration is still developing techniques to obtain precisephoto-$z$s, having a structured framework like the one presented here iscritical for the systematic vetting of DES algorithmic improvements and theconsistent production of photo-$z$s in future DES releases.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Generating An Advanced Cross-section Library For HTGR Pebble Bed Depletion Calculations Using Reduced-Order Model Generation Techniques

For code development, Advanced Reactor Technologies - Gas Cooled Reactors Program (ART-GCR) rely on a collaboration with the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, but the cross sections generation and the methodology definition is part of this program area goals. Based on previous studies in FY23, the size of microscopic cross section libraries increases rapidly with the number of tabulations, requiring significant amount of memory and drastically slowing down the Griffin calculations when evaluating cross sections via the multivariate linear interpolation approach. Rising to these challenges, this work investigates constructing Reduced-order Models (ROMs) for the multi-group microscopic cross sections to accelerate the cross section evaluation in Griffin. A database of multigroup cross sections is first collected considering all possible parameters that a designer could change for optimization. Down-selection of the ROM techniques afterward shows Deep Neural Network (DNN) as the best candidate when jointly consider memory efficiency, predictive accuracy, computational cost, scalability, flexibility and ease of implementation of the algorithms in comparison to the multidimensional interpolation. This work develops a specific interface that enables the cross section predictions using pre-trained DNN models into Griffin leveraging the existing ROM capabilities. DNNs have been trained for all isotopes for use in Griffin. Preliminary Griffin testing shows that DNNs exhibit exceptional predictive accuracy and the use of DNNs provides orders of magnitude improvement in memory efficiency compared to conventional interpolation techniques. With such ROM techniques, it holds great promise to further increase the fidelity of the Pebble Bed Reactor (PBR) simulation by increasing the number of tabulations/state variables during cross section evaluation, while maintaining the computational cost affordable in Griffin.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Mechanisms of interfacial reactivity in near surface and extreme environments

The local water structure surrounding ions in aqueous solutions greatly affects their chemical properties such as reaction rates, ion association, and proton and electron transport. These properties result in the behavior of ions in natural aqueous environments. For example ore transport is facilitated by chloride ion pair formation and the reaction of ions in an interface is strongly dependent on the dehydration of the ion hydration shell. We are developing the use of high-­resolution XAFS observations and 1st principles based MD-­XAFS analysis (spectra simulated using 1st principle methods with no adjustable parameters, AIMD) to interpret the solution properties of strongly interacting aqueous solutes under arbitrary pressure and temperature conditions. In the 1st principle MD-­XAFS method density functional theory (DFT) based MD simulations(Car and Parrinello, 1985) are used to generate a large ensemble of structural snap shots of the hydration region. These are then used to generate scattering intensities. I emphasize three points about this novel approach to analyzing XAFS data. 1st: As illustrated in Figure 1, the level of agreement between the calculated and observed intensities is considerably higher than has been obtained by any XAFS analysis to date (note 2nd shell region, R> 2 Å). 2nd: This result was obtained from a parameter free simulation with no fitting of the interaction potentials to any data. This supports the use of these methods for more difficult environments and more complex solutes (polyions). 3rd: New information about the shell structure (Figure 1) is now available because of this more detailed agreement. We note also that both multiple scattering and second shell features are well represented in the analysis. As far as we know this is the 1st analysis of second shell structure and multiple scattering. Excellent agreement has been obtained for most of the third row metal ions: Ca 2+ , Zn 2+ , Cu 2+ , Ni 2+ , Co 2+ , Mn 2+ , Fe 3+ , Cr 3+ . Calculations on these systems are demanding because of their open electronic shells, and high ionic charge. Principal Investigator: Professor John Weare (University of California, San Diego) The prediction of the interactions of geochemical fluids with minerals, nanoparticles, and colloids under extreme near surface conditions of temperature (T) and pressure (P) is a grand challenge research need in geosciences (U.S. DOE 2007, Basic Research Needs for Geosciences: Facilitating the 21st Energy Systems.). To evaluate the impact of these processes on energy production and management strategies it is necessary to have a high level of understanding of the interaction between complex natural fluids and mineral formations. This program emphasizes 1st principle parameter free simulations of complex chemical processes in solutions, in the mineral phase, and in the interfaces between these phases The development of new computational tools (with emphasis on oxide materials and reaction dynamics) tailored to treat wide range of conditions and time scales experienced in such geochemical applications is has been developed. Because of the sensitivity of the interaction in these systems to electronic structure and local bonding environments, and of the need to describe bond breaking/formation, our simulations are based on interactions calculated at the electronic structure level (ab-initio molecular dynamics, AIMD). The progress in the computational aspects of program may be summarized in terms of the following themes (objectives); Development of efficient parameter free dynamical simulation technology based on 1st principles force and energy calculations especially adapted for geochemical applications (e.g., mineral, interfaces and aqueous solutions) (continuing program); Calculation of the dynamics of water structure of in the surface-water interface of transition metal oxides and oxihydroxides; and Development of improved (beyond DFT+GGA) electronic structure calculations for minerals and the interface region that more accurately calculate electron correlation, spin density, and localization. The focus of the program is also on the iron oxide and oxihydroxide minerals and Fe 2+ (aq)/Fe 3+ (cr) oxidation in the mineral solution interface region. These methods included the development of model Hamilitonian methods that can be solved to near convergence for single site models (DMFT) and many-body perturbation methods (MP2, GW); Development of time decomposition methods to extend time scales of molecular dynamics (MD) simulations and support the use of high complexity electronic structure calculations (MP2, CCSD(T)) of forces for use in dynamical simulations where very high chemical accuracy is required (microsolvated reactions in absorbed surface layers); and The development of a new linear scaling finite element solver for eigenvalue problem that supports solution of quantum problems with unusual potential and boundary values. Application progress of the above new simulation technology to problems of geochemical interests includes; The prediction of metal oxide surface structure and the reduction/oxidation of Fe 3+ (cr)/Fe 2+ (aq) in metal oxide (hematite, goethite)/solution interfaces. Result: water interacts strongly with the 001 Hematite surface; interaction of water with the 100 goethite is weak; The study of ion solvation and the composition of ion hydration shells under extreme conditions (focus on Fe 3+/2+ , Al 3+ and Mg 2+ and their hydroxide speciation). Result: Ion association in water solutions can be calculated from 1st principle methods. Efficient sampling of the free energy requires more development; The continued development of new high resolution analysis of XAFS scattering of disordered systems (particularly Al, Mg) and of XANES calculations for aqueous ions. Result: EXAFS spectra can be calculated to high accuracy with DFT level dynamic simulations; The exploration of electron localization and electron transport in metal oxides (highly correlated materials). Result: Proper description of electron localization requires levels of calculation beyond DFT; and Localization of electrons in DFT type Hamiltonians was studied. Result: For very Dirac high exchange new solutions (New unphysical bifrucations) to the eigenvalue problem are found. The program was highly collaborative involving faculty and students in mathematics, physics and computer science departments as well as coworkers at the Pacific Northwest National Laboratories (PNNL). The students in this program had the opportunity to develop skills in the development of methods, the implementation of method on high performance parallel computers and the application of these methods to problem in geochemical science. Much of the software that was developed was incorporated in the NWchem software package maintained by PNNL.

58 GEOSCIENCES↗
DOE OSTI2018

Development of a Solar Heat and Power Co-Generation System Final Report CRADA No. TC02152.0

This was a collaborative effort between Lawrence Livermore National Security, LLC as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Tassajara Technologies, Inc. (TTI), to develop, fabricate and demonstrate a Solar Heat and Power Co-generation System. The technical objectives of this CRADA were to engineer, design and build a prototype Solar Thermal Process Heat and Power Demonstration System that would be suitable for use at the Arc of Hilo food processing facility. This would be accomplished in two phases. The first phase would entail the building of a prototype at Tassajara facilities. Base design parameters, including the subsystem interactions that would produce reliable performance at the lowest cost per watt of energy generated with the desired balance of power and heat to meet the requirements of the designated food processing applications from Arc of Hilo, would be provided by LLNL. The data and design development would be integrated into the second phase engine prototype and solar thermal system that would be built and delivered, with interface requirements to the Miko Building.

14 SOLAR ENERGY↗
DOE OSTI2021

Development of a Solar Heat and Power Co-Generation System. Final Report, CRADA No. TC02152.0

Final Report, CRADA No. TC02152.0. Date Technical Work Ended: October 28, 2013. This was a collaborative effort between Lawrence Livermore National Security, LLC as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Tassajara Technologies, Inc. (TTI), to develop, fabricate and demonstrate a Solar Heat and Power Co-generation System. The technical objectives of this CRADA were to engineer, design and build a prototype Solar Thermal Process Heat and Power Demonstration System that would be suitable for use at the Arc of Hilo food processing facility. This would be accomplished in two phases. The first phase would entail the building of a prototype at Tassajara facilities. Base design parameters, including the subsystem interactions that would produce reliable performance at the lowest cost per watt of energy generated with the desired balance of power and heat to meet the requirements of the designated food processing applications from Arc of Hilo, would be provided by LLNL. The data and design development would be integrated into the second phase engine prototype and solar thermal system that would be built and delivered, with interface requirements to the Miko Building. This project was originally designated as an eight (8) month project. However, it was ultimately extended by an additional thirty-five (35) months, for total project duration of forty-three (43) months.

14 SOLAR ENERGY↗
DOE OSTI2021

Development of a Solar Heat and Power Co-Generation System. Final CRADA Report

Final Report CRADA No. TC02152.0 Date Technical Work Ended: October 28, 2013. This was a collaborative effort between Lawrence Livermore National Security, LLC as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Tassajara Technologies, Inc. (TTI), to develop, fabricate and demonstrate a Solar Heat and Power Co-generation System. The technical objectives of this CRADA were to engineer, design and build a prototype Solar Thermal Process Heat and Power Demonstration System that would be suitable for use at the Arc of Hilo food processing facility. This would be accomplished in two phases. The first phase would entail the building of a prototype at Tassajara facilities. Base design parameters, including the subsystem interactions that would produce reliable performance at the lowest cost per watt of energy generated with the desired balance of power and heat to meet the requirements of the designated food processing applications from Arc of Hilo, would be provided by LLNL. The data and design development would be integrated into the second phase engine prototype and solar thermal system that would be built and delivered, with interface requirements to the Miko Building.

14 SOLAR ENERGY↗
DOE OSTI2015

A unified initiative to harness Earth's microbiomes

Despite their centrality to life on Earth, we know little about how microbes interact with each other, their hosts, or their environment. Although DNA sequencing technologies have enabled a new view of the ubiquity and diversity of microorganisms, this has mainly yielded snapshots that shed limited light on microbial functions or community dynamics. Given that nearly every habitat and organism hosts a diverse constellation of microorganisms—its “microbiome”—such knowledge could transform our understanding of the world and launch innovations in agriculture, energy, health, the environment, and more (see the photo). Here, we propose an interdisciplinary Unified Microbiome Initiative (UMI) to discover and advance tools to understand and harness the capabilities of Earth's microbial ecosystems. The impacts of oceans and soil microbes on atmospheric CO 2 are critical for understanding climate change. By manipulating interactions at the root-soil-microbe interface, we may reduce agricultural pesticide, fertilizer, and water use enrich marginal land and rehabilitate degraded soils. Microbes can degrade plant cell walls (for biofuels), and synthesize myriad small molecules for new bioproducts, including antibiotics. Restoring normal human microbial ecosystems can save lives [e.g., fecal microbiome transplantation for Clostridium difficile infections]. Rational management of microbial communities in and around us has implications for asthma, diabetes, obesity, infectious diseases, psychiatric illnesses, and other afflictions. The human microbiome is a target and a source for new drugs and an essential tool for precision medicine. The National Science Foundation's Microbial Observatories, the U.S. Department of Energy's Genomic Sciences program, the National Institutes of Health's Human Microbiome Project, and other efforts in the United States and abroad have served as critical first steps in revealing the diversity of microbes and their communities. However, we lack many tools required to advance beyond descriptive approaches to studies that enable a mechanistic, predictive, and actionable understanding of global microbiome processes. Developing these tools requires new collaborations between physical, life, and biomedical sciences; engineering; and other disciplines.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗