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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 OSTI2025

Computer Programs For Analysis Of Thermally Reactive Tracer Tests In Geothermal Reservoirs

The Tracer Analysis Toolbox (TAT) is a stand-alone executable software package that focuses on reservoir monitoring, using changes in concentration of thermally degrading tracers between and injection well and a production well to reflect the temperature-time histories along flow paths through the reservoir. By conducting such tests periodically, the thermal evolution of the flow paths connecting injection wells to production wells can be monitored. Because this approach is sensitive to temperature along the whole path, it can detect changes well before they occur at the distal end of the path (i.e., the production well). Thus, the thermally degrading tracer method provides early detection of thermal decline before it impacts that well. The goal of TAT is to simplify planning of a reactive tracer monitoring campaign and interpretation of results by providing: (1) tracer test planning and analysis tools to define the necessary kinetic parameters, injection concentrations, and other tracer parameters that are suitable for the expected reservoir residence time and temperature, (2) identification of tracers with suitable characteristics (defined by (1)) and (3) a suite of analysis programs to analyze tracer test results.

Plummer, MitchellAaron [Idaho National Laboratory ↗
DOE OSTI2024

Emergency Management of Tomorrow: Emerging Technologies and Concepts

This article for the Domestic Preparedness Journal introduces the Emergency Management of Tomorrow Research Program and its role exploring artificial intelligence for emergency management and emergency operation centers in the future.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

National Cost-Effectiveness of ANSI/ASHRAE/IES Standard 90.1-2022

The purpose of this analysis is to examine the cost-effectiveness of the 2022 edition of ANSI/ASHRAE/IES Standard 90.1, which is developed by the ASHRAE Standard Standing Project Committee (SSPC) 90.1 and is the model energy standard for all commercial buildings and multifamily residential buildings over three floors. PNNL analyzed the cost-effectiveness of changes in Standard 90.1-2022, compared to the previous 90.1-2019 edition, as applied in commercial buildings across the United States. In reviewing proposed changes to Standard 90.1, the SSPC considers the cost-effectiveness of individual changes (addenda). Due to the continuous nature of the development process, however, ASHRAE does not evaluate the entire package of addenda from one edition of the standard to the next, which is of particular interest to adopting state and local governments. Providing states with an analysis of cost-effectiveness facilitates a more comprehensive understanding of the impacts associated with updated model energy codes, informs the state decision-making process and its authorities, and ultimately encourages greater adoption of updated energy codes. This information also informs the development of future editions of Standard 90.1.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Challenges and Opportunities for Basic Efficiency Measures in Low-Income Homes: A Southeast Alaska Case Study

Juneau, Alaska is the state's capital city and has a renewable energy goal to reach 80% renewable energy for the space heating and transportation sectors by 2045. In practical terms, this indicates a need to electrify both sectors, to take advantage of the inexpensive hydropower available from the local electric utility, Alaska Energy Light & Power. In an effort to complement and enable electrification, researchers examined the feasibility to deploy storm windows via a case study of installing storm windows in two local low-income homes. Newer models of storm windows provide an extra layer of insulation over existing windows, while preserving operability and views. They can also improve comfort and reduce noise. Researchers worked with the regional housing authority and a local builder to install the storm windows and replace inoperable windows in the two houses in 2021, in addition to conducting pre- and post-installation air leakage tests, energy monitoring, and occupant interviews. The team encountered several challenges, including a lack of egress windows, energy data from a wide variety of heating systems, extremely leaky homes, and installation issues such as windows that were not square. These results point to several barriers to widespread deployment of storm windows in the area, but also open the door to opportunities to design deployment programs that improve safety as well as efficiency.

cold climate↗
DOE OSTI2026

Dataset of U.S. School Bus Depots

A large body of public health literature describes how undesirable or dangerous facilities, such as truck depots and industrial plants, located in or near communities can lead to health harms. Research also describes the high levels of traffic-related air and noise pollution that is linked to health harms and may be disproportionately distributed near many schools. Therefore, a primary use case for this dataset is to analyze the location of school bus depots and to create an evidence base that would better enable the work of community members, advocates, and other stakeholders toward improving air quality and public health. Other possible uses for this school bus depot dataset include electricity grid planning and reliability, given recent momentum toward school bus electrification. This dataset was created using an object-based approach with remote sensing data. The primary source of aerial imagery was the National Agriculture Imagery Program (NAIP) dataset. NAIP imagery was analyzed to locate individual school buses based on their color and size, and then classified clusters of school buses as potential depots, which were then verified visually. The resulting dataset contains 11,309 depots across the 48 contiguous U.S. states and Washington, D.C. Fifty-one percent (5,730 depots) are at schools, defined as being 350 meters or less from the nearest school. The accuracy of the dataset was assessed by comparing it with independent reference datasets containing 506 depots from the records of two school transportation companies. We found good agreement, with an omission error rate of 15.2% (77 depots). This dataset represents one of the only remote sensing projects to conduct object detection using data at the sub-meter to 1-meter resolution for a continental-scale application.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Port Technical Assistance Program: A Proposed Initiative to Support U.S. Ports Through Energy Innovation

This document highlights the crucial importance of the maritime sector within the United States (U.S.) economy, serving as a key node for trade and global goods transportation. U.S. ports are currently grappling with challenges posed by rising shipping demands, the health impacts of diesel fuel reliance, and the technology adoptions of global trade partners due to increasing environmental regulations. This document proposes forming a technical assistance program, led by Pacific Northwest National Laboratory (PNNL), to help U.S. ports transition to sustainable energy solutions that not only improve environmental and community outcomes, but also enhance resilience to unexpected weather events and reduce pressure on local utilities. Coordinated by PNNL, this initiative would offer a web-based platform of consolidated resources and tools for comprehensive strategic planning and cost-benefit analysis. It also seeks to establish a collaborative network between ports and national laboratories to facilitate the sharing of best practices. The document suggests that optimizing resource allocation and providing tailored support could be achieved through strategic categorization of ports within this network, with relevant attributes and examples detailed in the report. The anticipated benefits of such a program could include increased efficiency and cost savings in port operations and the advancement of scientific innovation via alternative energy research. Also, it could enhance economic growth and competitiveness in international trade by enabling ports to meet shipping demands and develop resilient critical infrastructure through informed, long-term strategies.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Upgrading Fermilab’s accelerator control system with ACORN

The Fermilab Accelerator Complex is the largest national user facility in the Office of High Energy Physics (DOE/HEP) program and the only national user facility operating at Fermilab. Fermilab serves as the host to the Long Baseline Neutrino Facility/Deep Underground Neutrino Experiment (LBNF/DUNE), the laboratory’s flagship project for neutrino science that is under construction. LBNF/DUNE will be powered by megawatt beams from an upgraded accelerator, the Proton Improvement Plan II (PIP-II) that will replace the laboratory’s aging linear accelerator with a new one based on superconducting radio-frequency cavities. The Accelerator Controls Operations Research Network (ACORN) Project will support LBNF/DUNE and PIP-II by modernizing the accelerator control system. The project is at the conceptual design phase and looking to achieve Critical Decision 1 (CD-1) later this year. The scope and structure of the project will be presented, along with an overview of how that has changed in the past year. Current design and technology choices will be shared. Specific challenges facing the project will be addressed, along with current thinking on solutions.

Roehrig, Christian [Fermilab]↗
DOE OSTI2025

Optimization for Bioenergy Systems

The Sustainable Aviation Fuel (SAF) Grand Challenge (Langholtz, 2024 ) seeks to generate 35 billion gallons of SAF each year by 2050, with corn stover, an agricultural byproduct, playing a key role as a feedstock. This study develops an optimization framework to enhance the quality and quantity of corn stover while ensuring economic and environmental viability. Using the Decision Support System for Agrotechnology Transfer (DSSAT) crop model, we simulate the effects of cover crops on rotation yield, soil moisture balance, and nitrogen cycling across diverse climates and soils. The model outputs, including yield data and soil quality changes, inform a Mixed-Integer Linear Programming (MILP) optimization model. This model aims to maximize economic and environmental returns by incorporating production costs, direct and indirect income, and environmental incentives. The optimization model evaluates 280 agriculture management plans composed of various crop management strategies, including corn stover removal rates, cover crop adoption, and fertilization practices. It seeks to identify the optimal combination of crop and tillage decisions for each subfield, maximizing profits while enhancing soil carbon sequestration and reducing greenhouse gas emissions. Outputs include detailed subfield locations, optimal management plans, and profits per hectare and per acre, allowing for comparison with literature values on farm profits. This study provides a robust optimization framework supporting the SAF Grand Challenge by proposing economically viable and environmentally sustainable strategies for corn stover utilization. The findings highlight corn stover's potential as a sustainable feedstock for SAF production, offering practical solutions to enhance its quality and quantity while maintaining soil health. Idaho is used as a case study to demonstrate the framework's applicability and effectiveness in real-world scenarios. Langholtz, M. H., Davis, M., Hellwinckel, C., De La Torre Ugarte, D., Efroymson, R., Jacobson, R., Milbrandt, A., Coleman, A., Davis, R., Kline, K. L., Badgett, A., Curran, S., Schmidt, E., Theiss, T., Fried, J., English, B., Lambert, L., Cook, H., Field, J., ... Walker, L. (2024). 2023 Billion-Ton Report: An Assessment of U.S. Renewable Carbon Resources. https://doi.org/10.2172/2441098 DSSAT Foundation. (2025). Decision Support System for Agrotechnology Transfer (DSSAT). Retrieved from https://dssat.net/

09 - BIOMASS FUELS↗
DOE OSTI2025

Electric Grid Security (EGS) FY24 Annual Report

Sandia’s Electric Grid Security program advances a national vision of a secure, resilient, and affordable electric system for all users. Our achievements reflect a strategic approach combining technology development; modeling, simulation, and data analytics; and partnered demonstrations and outreach to further the adoption of advanced grid and storage technologies. Our FY24 efforts leverage the strengths of our partnerships—spanning Sandia’s core science and technology competencies as well as external technology leaders—to develop the solutions today which enable the grid of tomorrow. Key accomplishments in this report that support our strategy span our technical program areas and include: • The advancement of energy storage technologies, including creation of a national Long Duration Energy Storage Consortium; • Applications of artificial intelligence and machine learning to enhanced grid operations and planning; • Development of solid-state power conversion technologies and a new medium-voltage research lab; • New technologies to assess wildfire vulnerabilities and mitigate potential impacts; • Advanced applications of new cybersecurity technologies with industry partners; • Contributions to understanding the impacts of electromagnetic pulses and geomagnetic disturbances on grid components; and • Digital twin development for hybrid microgrids with multiple generators, storage, and loads.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

HDG-1 Experiment Irradiation Monitoring Data Qualification Final Report

SUMMARY The U.S. Department of Energy (DOE) Advanced Reactor Technologies (ART) Graphite Research and Development (GRD) Program is conducting a series of six experiments to quantify the effects of irradiation on nuclear-grade graphite. This report documents the qualification of irradiation monitoring data for the fifth experiment, High Dose Graphite-1 (HDG-1). Qualified monitoring data are required by the ART program to support the design and licensing of the first high-temperature reactor (HTR) nuclear plant. Data are classified as Qualified if they meet the usage requirements described in the experiment planning and quality assurance (QA) documents, Failed if they do not meet those requirements and provide no usable information, or Trend if they do not fully meet all requirements but still provide useful information subject to an assessment of how any deficiencies may affect a particular use of the data. HDG-1 irradiation began with Advanced Test Reactor (ATR) Cycle 168B on August 24, 2020, and concluded after Cycle 173C on January 27, 2025. The HDG-1 capsule was removed from the reactor core twice—during core internal change (CIC) Cycle 170A and powered axial locator mechanism (PALM) Cycle 172A—to prevent overheating of the graphite specimens during high-power PALM cycles. The capsule was therefore irradiated during a total of seven normal ATR cycles: 168B, 169A, 171A, 171B, 173A, 173B, and 173C. Irradiation monitoring data evaluated in this report include thermocouple (TC) temperature, gas flow rate, gas moisture, gas pressure, specimen load, and graphite stack displacement. Temperature. A total of 14,508,065 TC temperature records were captured. Of these, 13,901,785 (95.8%) are Qualified and 606,280 (4.2%) are Failed. The principal source of failed temperature data was the instrument failure of TC-9 (Zone 2) on June 24, 2024, and TC-10 (Zone 1) on July 5, 2024, near the end of Cycle 173A, which resulted in 595,554 Failed readings. An additional 379 missing values and 10,347 slightly negative values from TC-13 during ATR outages are also Failed. Neither TC-9 nor TC-10 was used as a temperature-control TC, and their failures did not compromise capsule condition monitoring. Correlation analysis of all 13 TCs found no evidence of virtual junction formation. Control chart analysis revealed clear downward drift of approximately 80°C for TC-6 (Zone 3) relative to other stable TCs, and possible downward drift of approximately 60°C for TC-13 relative to the Zone 5 control TC (TC-1), though TC-13 remained consistent with the Zone 2 control TC (TC-12). Gas flow. A total of 20,088,090 gas flow rate records were captured. Of these, 19,941,463 (99.3%) are Qualified and 146,627 (0.7%) are Failed due to missing values. All argon, helium, and total gas flow data were within expected ranges throughout the irradiation. Gas moisture. A total of 1,116,005 outlet gas moisture values were captured. Of these, 1,101,421 (98.7%) are Qualified and 14,584 (1.3%) are Failed, comprising 14,556 out-of-range values and 28 missing values. The out-of-range moisture values exceeded 22,000 ppmv for approximately 1 week at the beginning of Cycle 173A, when accumulated moisture evaporated after the capsule was retrieved from water storage during PALM Cycle 172A and reinserted into the east flux trap. Moisture levels returned to below 25 ppmv for the remaining three cycles, and the transient high-moisture event did not affect the integrity of specimen irradiation. Gas pressure. A total of 7,812,035 gas pressure values were captured. Of these, 6,642,048 (85.0%) are Qualified and 1,169,987 (15.0%) outlet pressure values are Failed, comprising 718,537 zero outlet pressure values due to sensor failure from Cycle 168B through Cycle 171B, 54,550 missing values, and 396,900 too-low outlet pressure values, ranging from 1.1 to 1.6 psia after sensor replacement during Cycle 173A. Load. A total of 6,696,030 load values were captured. Of these, 6,694,580 (99.98%) are Qualified and 1,450 (0.02%) are Failed due to missing values. Applied loads to the six specimen stacks were stable throughout the irradiation. Stack displacement. A total of 6,696,030 displacement values were captured. Of these, 5,713,297 (85.32%) are Qualified and 3,781 (0.06%) are Failed due to missing values. Stack displacement increased consistently throughout the irradiation, reaching approximately 3.08 in. for Channels 5 and 6 by the end of irradiation. 978,952 (14.62%) substantially elevated displacements observed for Channel 6 beginning in Cycle 171A and for Channel 5 beginning in Cycle 173A are assigned Trend status. Raising pressure. A total of 1,115,999 raising pressure values were captured. Of these, 1,115,430 (99.95%) are Qualified and 569 (0.05%) are Failed due to missing values. Ram pressure. A total of 6,696,030 ram pressure values were captured. Of these, 6,692,249 (99.95%) are Qualified and 3,484 (0.05%) are Failed due to missing values. Stack raising was perf

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Advanced Fuels Campaign Execution Plan

The Advanced Fuels Campaign (AFC) Execution Plan outlines the strategy, mission, scope, near-term and long-term goals, structure, and organization associated with nuclear fuels and materials research, development, and demonstration activities within the Department of Energy’s (DOE) Nuclear Fuel Cycle and Supply Chain (NFCSC) program. NFCSC has been given responsibility to identify and mature advanced fuel technologies for the DOE using a science-based approach, focused on developing a fundamental understanding of nuclear fuels and materials to drive development of integrated nuclear fuel and materials technology. This science-based approach combines theory, experiments, and multiscale modeling and simulation to achieve a predictive understanding of relevant behaviors ranging from fuel fabrication processes (and their resulting fuel microstructures) through fuel/cladding performance under irradiation (in contrast to more empirical, observation-based approaches frequently used in fuel performance modeling and fuel qualification). The traditional scope of AFC includes the evaluation and development of multiple fuel forms to support two fuel cycle options: once-through and full recycle. The word “fuel” is used generically to include conventional fuels, transmutation targets, and any associated cladding or duct materials. The once-through fuel cycle addresses advanced light water reactor fuels with enhanced performance, extended burnup, and reduced waste generation. In fiscal year (FY) 2012, AFC’s scope expanded to include research, development, and demonstration (RD&D) for light water reactor (LWR) fuels with enhanced accident tolerance. Fuel fabrication activities include the development of innovative methods to enhance process efficiencies, reduce waste, and improve control over as-fabricated fuel microstructural properties to achieve desired in-reactor performance. Using modern modeling and simulation approaches, the objective is to predict fresh fuel properties given the feedstock characteristics and fabrication process parameters. The performance-related activities include small-scale, in-reactor, and out-of-reactor phenomenological testing (distinct from, but synergistic with, integral prototypic testing) and extensive, quantitative characterization (focusing on characterization of fuel and cladding materials at the scale of microstructure) both before and after testing. Larger-scale, prototypic experiments are conducted in concert with phenomenological testing to drive a Fuel Development and Qualification program, incorporating a fundamental understanding of fuel behavior performance characteristics. Then, using the tools developed under the productive science-based approach, fuels will be optimized to meet specific performance requirements, thereby minimizing the need to repeatedly perform large-scale, integral experiments over a wide parametric range as a means of experimental exploration. Two significant initiatives are underway within AFC. First, a gap analysis completed in early FY 2019 identified critical irradiation testing needs that are lacking within the national light water reactor (LWR) fuels testbed since the shutdown of the Halden Reactor in 2018. The identified gaps are for instrumented, prototypic testing of LWR fuels, especially under boiling water reactor conditions, ramp conditions, and conditions leading to fuel failure; these needs exist for supporting current LWR fuels and their possible extension to higher burnups, but are especially urgent relative to near-term development and qualification of accident-tolerant fuels. Recommendations that resulted from the Halden Gap Analysis focused on enhancements at Advanced Test Reactor (ATR) and Transient Reactor Test Facility (TREAT) to fill gaps in testing capabilities relative to these needs. Second, a concerted effort to develop and demonstrate a systematic approach to accelerating the development, testing, and qualification of new fuel systems has been initiated. This is highlighted by a test strategy that combines the considerable advances in multiscale, mechanistic fuel modeling of recent years with a MiniFuel separate effects test program in the High Flux Isotope Reactor (HFIR) and a Fission Accelerated Steady-state Testing (FAST) semi-integral accelerated test program in ATR. This approach is being tested/demonstrated using the metallic fuel system, but if successful it is expected to be extensible to multiple fuel types and diverse applications. This document includes an overview of the NFCSC program, a definition of science-based development of nuclear fuels, near-term goals for Advanced LWR fuels (ALFs), and longer-term goals for Advanced Reactor Fuels (ARFs) RD&D. This includes the activities that will be conducted to achieve success toward the grand challenge, as well as the goals and milestones to be achieved over the next few decades of research and development. Long-term goals are based on the DOE Office of Nuclear Energ

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

East Tennessee Technology Park Biological Monitoring and Abatement Program 2024 Calendar Year Report

The East Tennessee Technology Park (ETTP) Biological Monitoring and Abatement Program (BMAP) consists of three tasks that reflect different but complementary approaches to evaluating the ecological integrity of waters near ETTP. These tasks include (1) bioaccumulation monitoring of fish and clams, (2) benthic macroinvertebrate species richness and density monitoring, and (3) fish community monitoring. The sampling and analysis requirements for the ETTP BMAP in calendar year 2024, covering in part both FY 2024 and FY 2025, are outlined in the respective FY sampling and analysis plans (UCOR 2023, 2024). Sampled water bodies and locations for the ETTP BMAP are shown in Figures 1 and 2. This ETTP BMAP report presents the CY 2024 results and provides context with results from previous years. The report also includes Oak Ridge National Laboratory (ORNL)–generated biological monitoring data collected for other US Department of Energy programs, including the UCOR Water Resources Restoration Program (WRRP) off-site fish bioaccumulation data (UCOR 2023) and select Y-12 National Security Complex (Y-12) BMAP fish bioaccumulation data. Historical data collected for the ETTP BMAP and other programs in the nearby Poplar Creek and Clinch River are provided where appropriate. This progress report provides an update on the biological monitoring activities supporting the ETTP UCOR Environmental Compliance organization, which sponsors the ETTP BMAP. In addition to this internal reporting, ETTP BMAP results are provided in the annual remediation effectiveness reports and the annual site environmental reports, both of which are publicly available. BMAP data are also available to the public via the Oak Ridge Environmental Information System (https://ucor.com/oak-ridge-environmental-information-system-oreis/).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Fuel Fabrication Specification Impact Analysis for NBSR LEU Conversion

As part of a national initiative to enhance nuclear security and reduce proliferation risks, significant efforts have been undertaken by the National Nuclear Security Administration Material Management and Minimization Office of Reactor Conversion Program to convert U.S. high performance research reactors (USHPRRs) from the use of highly enriched uranium (HEU) to low-enriched uranium (LEU), including the National Bureau of Standards Reactor (NBSR). The current plan is to procure LEU fuel assemblies from commercial fabricators according to fuel specifications tailored for each USHPRR. The analysis conducted at Brookhaven National Laboratory was part of an effort to identify the sources of uncertainty in the fuel specifications that may impact the performance of the NBSR core after its conversion and, in particular, to assess the range of acceptable tolerance limits from the perspective of core safety and reactor performance. Using the stochastic neutronics code MCNP 6.2, the variations in important NBSR neutronics characteristics were analyzed as a function of the specification parameters independently and in combination. The important NBSR specification parameters analyzed were the fuel isotopic composition, the amount of impurity content in cladding, the fuel plate thickness, and the fuel element 235U mass loading. The range of variation of each specification parameter was based on the technical specification limit or available as-fabricated assay data and uncertainties. The NBSR neutronics characteristics selected for analysis were the reactor reactivity characteristics at equilibrium and the equilibrium fuel cycle length. Results show that with variations in the fabrication parameters of the as-fabricated U-10Mo fuel within the specification limitations, the excess reactivity of the NBSR LEU core remains well below the 15% Δk/k technical specification limit, and the shutdown margin is always significantly greater than the required 0.68% Δk/k. This ensures that the NBSR can be operated safely and reliably shut down for all analyzed cases within the specified fabrication limits after the LEU conversion. In the prototypic case, the fuel cycle length was 1.5 days longer than the targeted 38.5 days. In a credible worst-case scenario, where all low-reactivity parameters were combined, the fuel cycle length was reduced to 35.5 days, which is still considered manageable for reactor operations. Variations in cycle length are primarily driven by changes in 235U loading, with other parameters having secondary effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

ORNL Infrastructure: Status Update on BEA Research Reactor Cask Planning Activities Completed During FY 2025

This report documents Oak Ridge National Laboratory’s (ORNL’s) FY 2025 progress toward establishing readiness to use the Battelle Energy Alliance (BEA) Research Reactor (BRR) shipping cask in support of the Nuclear Science User Facilities (NSUF). The BRR cask will provide a new shared infrastructure capability for transporting irradiated fuels and materials between ORNL and Idaho National Laboratory (INL), thereby supporting NSUF’s mission of enabling user access to advanced nuclear research facilities. In FY 2025, ORNL advanced the regulatory, contractual, safety review, and planning activities necessary to qualify its facilities and staff for BRR cask handling. Although loaded shipments were delayed due to fabrication lead times for Orano Federal Services LLC’s internal basket hardware, the program progressed to the point where an empty cask dry run is scheduled for October 2025. This dry run represents a critical step in demonstrating ORNL’s ability to receive, handle, and return the BRR cask.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Fundamental Studies of the Vibrational, Electronic, and Photophysical Properties of Tetrapyrrolic Architectures

The ability to capture and utilize light in the near-ultraviolet (NUV), visible and near-infrared (NIR-I and NIR-II) spectral regions (i.e., 320–400, 400–700, 700–1000, 1000–1700 nm) is essential for any solar-energy conversion scheme. Nature employs chlorophylls and bacteriochlorophylls in light-harvesting architectures to absorb light in the blue and red/NIR regions. Accessory pigments (carotenoids, bilins) augment absorption of the (bacterio)chlorophylls in the green region. The harvested energy is funneled to a reaction center protein, where charge separation occurs. Subsequent migration of the electron and the hole stabilizes and stores the energy from light via redox chemistry. The long-term objective of the Bocian/Holten&Kirmaier/Lindsey research program under this DOE grant has been to develop tetrapyrrole-based molecular architectures that absorb sunlight, funnel energy and separate charge with high efficiency. Integral to the program has been iterative cycles of design, synthesis and characterization that provided deep insights into the relationships between chemical composition, electronic structure, and key static and dynamic properties (vibrational, redox, photophysical, energy/charge transfer) of tetrapyrrolic systems. Such architectures included monomers, dyads, larger arrays, and complexes with accessory components. The objective was to develop molecular designs and guiding principles to enhance current and future energy-conversion schemes. Molecular arrays targeted to address one or more fundamental questions concerning light harvesting and energy/charge transfer were constructed from analogues of the naturally occurring hemes, chlorophylls and bacteriochlorophylls. Diverse, tunable synthetic building blocks were prepared that spanned the three respective tetrapyrrole families, which are the porphyrins, chlorins and bacteriochlorins. Thus, the research focused on porphyrins as well as synthetic surrogates for chlorophylls (chlorins, 13 1 -oxophorbines and chlorin-imides) and bacteriochlorophylls (bacteriochlorins, bacterio-13 1 -oxophorbines and bacteriochlorin-imides), generically termed hydroporphyrins. Although the three tetrapyrrole classes (porphyrins, chlorins and bacteriochlorins) absorb light strongly in the violet-blue spectral region, the long-wavelength absorption band typically lies in the green-orange, red, and NIR regions, respectively, with increasing intensity. Understanding the spectra, electronic structure, and energy/charge-transfer properties of such tetrapyrrolic macrocycles is of central importance for the rational design of molecular architectures for solar-energy conversion. Our integrated program of molecular design and synthesis coupled with a variety of spectroscopic, electrochemical, and computational studies have probed from first principles how structural and electronic properties of tetrapyrrolic macrocycles dictate spectral properties as well as the rates of ground-state hole/electron transfer and excited-state energy flow in multicomponent architectures. Individual molecules and multicomponent architectures were designed to test ideas of fundamental importance, often requiring the development of new synthetic methodology. The members of the collaborative team had almost daily discussions by phone and/or e-mail concerning design of molecules, flow of compounds between the labs, planning of physical characterization studies, discussing results and analysis and integrating into design of next generation architectures, and the preparation of manuscripts. Furthermore, students and postdocs in the different labs routinely communicated with one another to facilitate the advancement of the research activities. In short, a highly integrated and collaborative research program was well established among the groups. The research effort involved molecular design and synthesis of synthetic molecular architectures by the Lindsey group integrated with physicochemical and photophysical characterization by the Bocian group and the Holten&Kirmaier group (Figure 2). The Bocian group carried out electrochemical, electron paramagnetic resonance (EPR), resonance Raman (RR), and Fourier-transform infrared (FT-IR) studies, as well as density functional theory (DFT) calculations and the time-dependent extension (TDDFT) to gain insight into excited-state properties. The Holten&Kirmaier group carried out static and time-resolved absorption and fluorescence spectroscopy studies and simulated absorption spectra using molecular orbital (MO) energies from DFT as input to the four-orbital model to complement the TDDFT calculations. The combined measurements provided understanding of the vibrational/electronic properties of the individual molecules and the changes that occur upon incorporation into multicomponent architectures. This information underpinned elucidating the mechanisms and timescales of ground-state hole/electron transfer and excited-state energy and charge transfer.

14 SOLAR ENERGY↗
DOE OSTI2024

Quantum Theory, Quantum Materials, Quantum Computing

The Sanibel Symposium series is renowned amongst materials theorists, quantum chemists, and condensed matter physicists as meetings driving progress on theory, mod eling, and simulation of materials and their molecular and nano-scale constituents. The Symposia are highly unusual (perhaps unique) in their priority emphasis on theory and computation, in having no parallel sessions, in cultivating well-attended Hot-Topic contributed oral sessions, and accessible poster sessions. These provide highly visible, influential platforms for cross-fertilization among specialist investigators, hence are strong contributors to the advance of quantum information sciences (QIS) research of strategic importance to the Office of Basic Energy Sciences (BES). As part of a five-year plan to highlight QIS challenges and opportunities and foster progress on them, each of the pre ceding three Sanibel Symposia had a thematic focus, Quantum Theory, Quantum Materi als, Quantum Computing, as a major program component. Emphasis was on quantum materials and their molecular constituents. The award for 2024 was for year four of that sustained thematic focus.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Package Testing Program Process for Validation and Verification of Software

The purpose of this document is to define the process for validation and verification (V&V) of software used to test the thermal data acquisition equipment in the Oak Ridge National Laboratory (ORNL) Package Testing Program (PTP) as part of the testing configuration(s). This process adheres to all applicable ORNL Standards Based Management System requirements and correlates with the PTP Quality Management System and the Software Quality Assurance Plan.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Reported Energy and Cost Savings from the DOE ESPC IDIQ Program: FY 2024

Energy Savings Performance Contracts (ESPCs)are a contractual mechanism that allow a federal agency to procure energy savings and facility improvements without upfront capital costs to reduce costs and resiliency. ESPCs are covered under FAR Part 23.2, and 42 USC § 8287. Section 8287(a)(2)(A) of Title 42 of the U.S. Code requires that each energy savings performance contract (ESPC) undergo an annual energy audit, resulting in a separate audit report for every project. The objective of the present report is to compile and analyze all annual ESPC audit reports issued between October 1, 2023, and September 30, 2024, for projects awarded under Generations 1, 2, and 3 of DOE’s ESPC IDIQ contracts. During this period, 205 measurement and verification (M&V) reports were produced for 200 projects; the total number of reports exceeds the number of projects because some projects generated more than one report(for example, a few projects measure savings twice per year and produce two audit reports annually, each covering a different six-month period). By aggregating the results from these individual audits, the report determines the portfolio-wide realization rate of energy and cost savings for all active ESPC projects awarded under DOE’s IDIQ program. For all 205audit reports, sufficient information was available to compare project-level estimated, reported, and guaranteed cost savings. Reported cost savings accounted for ESCO verified savings per each project’s M&V plan. The total reported cost savings for the period addressed were $\$$647.8million,compared with the total guaranteed cost savings of $\$$601.6million. On average across the reported projects: •ESPC contractors guaranteed 92.8% of the estimated cost savings• projects reported achieving 100.0% of the estimated cost savings• projects reported achieving 107.7% of the guaranteed cost savings. The M&V performed for the period indicated adjustments for government operations and maintenance impacts to savings amount to$\$$43.9millionandcould be restored with the original operational parameters for impacted projects. Accounting for this potential cost savings impact, these projects still realized 100.4% of the guaranteed cost savings. The information on estimated and reported energy savings was collected and compared for all 205of the reports examined. Based on site energy, estimated savings totaled 14.88million MMBtu, and reported savings were 15.33million MMBtu; 3.1% greater than the estimated energy savings. All of the reports examined contained sufficient information to calculate source energy savings. Based on site-adjusted source energy, total estimated energy savings were 20.90 million MMBtu, and reported savings were 21.22million MMBtu, 101.5% of the estimated energy savings. For water savings, the estimated savings were 11,539,055 kGal and the reported savings were 13,315,930 kGal. This means 1,776,875 kGal more water was saved than estimated, which is about 15% higher than the estimate. These results indicate that, overall, the reported energy savings slightly exceeded the estimated values, while estimated water savings significantly exceeded estimated values, suggesting that the projects achieved greater cost savings than originally projected. The total annual expense for the ESCOs to perform annual M&V audits and reporting was $\$$10.02million. Through this effort, $\$$647.8 million in annual cost savings was verified. The M&V results indicated that $\$$43.9 million of these verified savings reflected adjustments due to government operations A-6and maintenance impacts, which could be restored under the original operational parameters for the affected projects. These findings show the value of M&V that only costs 1.7%of the guaranteed cost savings to ensure guarantees are met.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗