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DOE OSTI2025

Distinguishing isotropic and anisotropic signals for X-ray total scattering using machine learning

Understanding structure–property relationships is essential for advancing technologies based on thin films. X-ray pair distribution function (PDF) analysis can access relevant atomic structure details spanning local-, mid- and long-range structure. While X-ray PDF has been adapted for thin films on amorphous substrates, measurements on single-crystal substrates are necessary to accurately determine structure origins for some thin film materials, especially those for which the substrate changes the accessible structure and properties. However, when measuring films on single-crystal substrates, high-intensity anisotropic Bragg spots saturate 2D detector images, overshadowing the thin films' isotropic scattering signal. This renders previous data processing methods for films on amorphous substrates unsuitable for films on single-crystal substrates. To address this measurement need, we developed IsoDAT2D, an innovative data processing approach using unsupervised machine learning algorithms. The program combines dimensionality reduction and clustering algorithms to separate thin film and single-crystal substrate X-ray scattering signals. We use SimDAT2D , a program we developed to generate simulated thin film data, to validate IsoDAT2D . Here we also use IsoDAT2D to isolate X-ray total scattering signal from a thin film on a single-crystal substrate. The resulting PDF data are compared with similar data processed using previous methods, especially substrate subtraction for single-crystal and amorphous substrates. PDF data from IsoDAT2D -identified X-ray total scattering data are significantly better than from single-crystal substrate subtraction, but not as reliable as PDF data from amorphous substrate subtraction. With IsoDAT2D , there are new opportunities to expand PDF to a wider variety of thin films, including those on single-crystal substrates, with which new structure–property relationships can be elucidated to enable fundamental understanding and technological advances.

36 MATERIALS SCIENCE↗

DOE OSTI2025

RxnRover/CyRxnOpt

CyRxnOpt aims to provide a single software interface to various optimization algorithms, mainly designed for chemical process optimization applications. CyRxnOpt generalizes the optimization process into four high-level “phases”: Installation, Configuration, Training, and Prediction. This allows developers to program to a general interface for each phase of the optimization, simplifying the development of user-friendly tools to lower the barrier of entry into chemical process optimization, especially for automated laboratory workflows which can greatly benefit from access to various optimization techniques. It is also designed so researchers can easily add new or existing algorithms into existing workflows in a user-friendly manner.

Kulathunga, Dulitha Prasanna [Iowa State Universit↗

DOE OSTI2025

Electrochemical Denitration and Caustic Generation (EDCGe) System: Year One Project Report

An advanced electrochemical denitration and caustic generation (EDCGe) system is being developed to process legacy waste through the direct feed high-level waste (DFHLW) flowsheet at Hanford. This system aims to destroy nitrates and organics in DFHLW and potentially DFHLAW feeds, significantly reducing off-gas concerns from both process safety and process flowsheet perspectives. Supported by a multidisciplinary team, this effort includes creating a tandem denitration electrolyzer/off-gas system as part of a broader mission to accelerate waste treatment through fundamental and applied research and development initiatives. The progress for the first year of the three-year program to develop technology for the EDCGe system is described within this document.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Optimizing green infrastructure placement under precipitation uncertainty

Increased urbanization, infrastructure degradation, and climate change threaten to overwhelm stormwater systems across the nation, rendering them ineffective. Green Infrastructure (GI) practices are low cost, low regret strategies that can contribute to urban runoff management. However, questions remain as to how to best distribute GI practices through urban watersheds given precipitation uncertainty and the variable hydrological responses to them. We develop stochastic programming models to determine the optimal placement of GI practices across a set of candidate locations in a watershed to minimize the total expected runoff under medium-term precipitation uncertainties. Specifically, we first develop a two-stage stochastic programming model. Next, we reformulate this model using perturbed parameters to reduce the requisite computational time and extend it to multi-stage. In addition, we introduce constraints that allow for incorporating sub-catchment-level runoff reduction considerations. Furthermore, we account for hydrological connectivity in the watershed using an underlying acyclic connectivity graph of sub-catchments and incorporate various practical considerations into the models. In addition, we develop a systemic approach to downscale the existing daily precipitation projections into hourly units and efficiently estimate the corresponding hydrological responses. These advancements are brought together in a case study for an urban watershed in a mid-sized city in the U.S., where we perform sensitivity analyses, evaluate the importance of the considered constraints, and provide insights.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Crosscut report: Exascale Requirements Reviews, March 9–10, 2017 – Tysons Corner, Virginia. An Office of Science review sponsored by: Advanced Scientific Computing Research, Basic Energy Sciences, Biological and Environmental Research, Fusion Energy Sciences, High Energy Physics, Nuclear Physics

The mission of the U.S. Department of Energy Office of Science (DOE SC) is the delivery of scientific discoveries and major scientific tools to transform our understanding of nature and to advance the energy, economic, and national security missions of the United States. To achieve these goals in today’s world requires investments in not only the traditional scientific endeavors of theory and experiment, but also in computational science and the facilities that support large-scale simulation and data analysis. The Advanced Scientific Computing Research (ASCR) program addresses these challenges in the Office of Science. ASCR’s mission is to discover, develop, and deploy computational and networking capabilities to analyze, model, simulate, and predict complex phenomena important to DOE. ASCR supports research in computational science, three high-performance computing (HPC) facilities — the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory and Leadership Computing Facilities at Argonne (ALCF) and Oak Ridge (OLCF) National Laboratories — and the Energy Sciences Network (ESnet) at Berkeley Lab. ASCR is guided by science needs as it develops research programs, computers, and networks at the leading edge of technologies. As we approach the era of exascale computing, technology changes are creating challenges for science programs in SC for those who need to use high performance computing and data systems effectively. Numerous significant modifications to today’s tools and techniques will be needed to realize the full potential of emerging computing systems and other novel computing architectures. To assess these needs and challenges, ASCR held a series of Exascale Requirements Reviews in 2015–2017, one with each of the six SC program offices,1 and a subsequent Crosscut Review that sought to integrate the findings from each. Participants at the reviews were drawn from the communities of leading domain scientists, experts in computer science and applied mathematics, ASCR facility staff, and DOE program managers in ASCR and the respective program offices. The purpose of these reviews was to identify mission-critical scientific problems within the DOE Office of Science (including experimental facilities) and determine the requirements for the exascale ecosystem that would be needed to address those challenges. The exascale ecosystem includes exascale computing systems, high-end data capabilities, efficient software at scale, libraries, tools, and other capabilities. This effort will contribute to the development of a strategic roadmap for ASCR compute and data facility investments and will help the ASCR Facility Division establish partnerships with Office of Science stakeholders. It will also inform the Office of Science research needs and agenda. The results of the six reviews have been published in reports available on the web at http://exascaleage.org/. This report presents a summary of the individual reports and of common and crosscutting findings, and it identifies opportunities for productive collaborations among the DOE SC program offices.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

NEAMS Burnup Extension Accomplishments and Remaining Modeling Gaps

The economic viability of light-water reactors (LWRs) in the United States is declining in heavily subsidized markets, and as a result, the nuclear industry is looking for opportunities to enhance the economic competitiveness of nuclear power. This is not a foreign concept to the nuclear industry: in the mid-2000s, the nuclear industry set out to achieve zero fuel failures by 2010. The goal in this effort was to drive down the cost of reactor shut down by replacing a pin or bundle in response to fuel rod failure. 2010 brought about the initiative to deliver the nuclear promise to reduce operating cost by 30% to improve nuclear energy’s economic competitiveness before 2020. The emergence of accident-tolerant fuel also offers the nuclear industry an opportunity to build on these past successes and deliver affordable, clean energy. Accident-tolerant fuel has been shown to provide superior performance compared to traditional Zircaloy/UO2 fuel concepts, offering the unique ability to remove operational limitations that inhibit the economic viability of nuclear power. This has led the industry to begin building a technical case to extend the peak rod average burnup beyond 62 GWd/tU to extend pressurized water reactor cycle lengths to 24 months and to develop more efficient boiling water reactor core designs. The Nuclear Energy Advanced Modeling and Simulation (NEAMS) program mission is to develop advanced modeling and simulation tools and capabilities to accelerate the deployment of advanced nuclear energy technologies. The primary safety concern inhibiting the nuclear industry from extending burnup is related to high-burnup fuel fragmentation, relocation, and dispersal. Therefore, the NEAMS program developed a targeted 5-year plan to support the industry’s efforts to extend burnup. This milestone report summarizes the 5-year plan that was enacted in FY20, followed by a discussion of the ongoing activates required to fulfill the 5-year plan, as well as the approach to address the current modeling gaps. Additionally, an LWR stakeholder meeting was held to communicate work performed in the NEAMS program over the past three years, to assess the LWR community’s perspective on the impact of the program, and to identify remaining significant gaps in the NEAMS suite of capabilities. This engagement will be documented by the Electric Power Research Institute and used by NEAMS to redirect current LWR scope as needed and to develop the next phase for LWR research and development.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2011

New Sensors for In-Pile Temperature Measurement at the Advanced Test Reactor National Scientific User Facility

The U.S. Department of Energy (DOE) designated the Advanced Test Reactor (ATR) a National Scientific User Facility (NSUF) in April 2007 to support U.S. research in nuclear science and technology. As a user facility, the ATR is supporting new users from universities, laboratories, and industry, as they conduct basic and applied nuclear research and development to advance the nation’s energy security needs. A key component of the ATR NSUF effort is to develop and evaluate new in-pile instrumentation techniques that are capable of providing measurements of key parameters during irradiation. This paper describes the strategy for determining what instrumentation is needed and the program for developing new or enhanced sensors that can address these needs. Accomplishments from this program are illustrated by describing new sensors now available and under development for in-pile detection of temperature at various irradiation locations in the ATR.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

GASNet-EX Memory Kinds: Support for Device Memory in PGAS Programming Models

There is an emerging need for adaptive, lightweight communication in irregular HPC applications at exascale, where GPU accelerators provide the majority of available compute cycles. To address this need, Lawrence Berkeley National Lab is developing a programming system to support distributed-memory HPC application development using the Partitioned Global Address Space (PGAS) model. This work includes two major components: UPC++ and GASNet-EX. UPC++ is a C++ template library providing Remote Memory Access (RMA) and Remote Procedure Call (RPC) communication interfaces. GASNet-EX is a portable, high-performance communication middleware library, used by the implementations of UPC++ and many other PGAS programming models. We describe recent advances in GASNet-EX to efficiently implement zero-copy Remote Memory Access (RMA) communication to and from memory on accelerator devices such as GPUs. We demonstrate performance improvements via benchmark results from UPC++ (on Summit) and the Legion programming system (on DGX-1), both using GASNet-EX for communication.

Hargrove, Paul H↗

DOE OSTI2013

Enhanced HLW glass formulations for the waste treatment and immobilization plant

Current estimates and glass formulation efforts are conservative vis-a-vis achievable waste loadings. These formulations have been specified to ensure that glasses are homogenous, contain essentially no crystalline phases, are processable in joule-heated, ceramic-lined melters and meet WTP Contract terms. The WTP's overall mission will require the immobilization of tank waste compositions that are dominated by mixtures of aluminum, chromium, bismuth, iron, phosphorous, zirconium, and sulfur compounds as waste-limiting components. Glass compositions for these waste mixtures have been developed based upon previous experience and current glass property models. DOE has a testing program to develop and characterize HLW glasses with higher waste loadings. This work has demonstrated the feasibility of increases in waste loading from 25 wt% to 33-50 wt% (based on oxide loading) in the glass depending on the waste stream. It is expected these higher waste loading glasses will reduce the HLW canister production requirement by 25% or more. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

WE-G-BRA-09: Microsphere Brachytherapy Failure Mode and Effects Analysis in a Dual-Vendor Environment

Purpose: To improve the safety and quality of a dual-vendor microsphere brachytherapy program with failure mode and effects analysis (FMEA). Methods: A multidisciplinary team including physicists, dosimetrists, a radiation oncologist, an interventional radiologist, and radiation safety personnel performed an FMEA for our dual-vendor microsphere brachytherapy program employing SIR-Spheres (Sirtex Medical Limited, Australia) and Theraspheres (BTG, England). We developed a program process tree and step-by-step instructions which were used to generate a comprehensive list of failure modes. These modes were then ranked according to severity, occurrence rate, and detectability. Risk priority numbers (RPNs) were calculated by multiplying these three scores together. Three different severity scales were created: one each for harmful effects to the patient, staff, or the institution. Each failure mode was ranked on one or more of these scales. Results: The group identified 164 failure modes for the microsphere program. 113 of these were ranked using the patient severity scale, 52 using the staff severity scale, and 50 using the institution severity scale. The highest ranked items on the patient severity scale were an error in the automated dosimetry worksheet (RPN = 297.5), and the incorrect target specified on the planning study (RPN = 135). Some failure modes ranked differently between vendors, especially those corresponding to dose vial preparation because of the different methods used. Based on our findings, we made several improvements to our QA program, including documentation to easily identify which product is being used, an additional hand calculation during planning, and reorganization of QA steps before treatment delivery. We will continue to periodically review and revise the FMEA. Conclusion: We have applied FMEA to our dual-vendor microsphere brachytherapy program to identify potential key weaknesses in the treatment chain. Our FMEA results were used to improve the effectiveness of our overall microsphere program.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2011

Advanced Fuels Campaign Execution Plan (Revision 1)

The purpose of the Advanced Fuels Campaign (AFC) Execution Plan is to communicate the structure and management of research, development, and demonstration (RD&D) activities within the Fuel Cycle Research and Development (FCRD) program. Included in this document is an overview of the FCRD program, a description of the difference between revolutionary and evolutionary approaches to nuclear fuel development, the meaning of science-based development of nuclear fuels, and the "Grand Challenge" for the AFC that would, if achieved, provide a transformational technology to the nuclear industry in the form of a high performance, high reliability nuclear fuel system. The activities that will be conducted by the AFC to achieve success towards this grand challenge are described and the goals and milestones over the next 20 to 40 year period of research and development are established.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2012

100 mm Engineered InP-on-Si Laminate Substrates for InP-based Multijunction Solar Cells

The project focused on fabrication of InP/Si laminate substrates as templates for growth of InGaAsP/InGaAs and InAlAs/InGaAsP/InGaAs multijunction solar cells. InP/Si template substrates were developed and used as templates for InGaAs solar growth. A novel feature of the program was development of the virtual substrate template, which enables a substrate to be formed with a lattice constant intermediate between those of GaAs and InP. Large-area virtual substrate templates were formed by transfer and bonding of dislocation free InGaAs films wafer onto silicon substrates.

14 SOLAR ENERGY↗

DOE OSTI2017

A novel tool for improving the data collection process during control room modernization human-system interface testing and evaluation activities - 271

The U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program is developing a scientific basis to extend the existing U.S. nuclear power plant (NPP) operating life beyond the current 60-year licensing period and to ensure NPP long-term reliability, productivity, safety, and security. Under the Advanced Instrumentation, Information, and Control (II and C) Systems Technologies pathway, the LWRS Program conducts targeted research and development to address long-term aging and obsolescence of existing instrumentation and control technologies, as well as to implement and test new digital II and C technology that enables broad innovation and business improvement in the NPP operating model. To this end, the role of human factors engineering (HFE) is important as part of ensuring that the control room modernization (CRM) activities account for the operator's cognitive and physiological characteristics. Part of the HFE process for CRM entails conducting tests and evaluations (T and Es) that will inform the design of new human-system interface (HSI) technologies. Qualitative data that captures operator feedback and important human-system interactions are an important part of T and E. However, the analyzing this qualitative data in order to provide actionable design recommendations can be time-consuming and error prone. This paper presents an early version of a tool, which uses a combination of natural language processing and supervised machine learning to support the analysis of qualitative data. The objectives of this tool is to improve the process of (1) sifting through freeform text for improved design issue identification, (2) maintaining consistency in theme coding conventions, and (3) readily providing actionable design guidance that can be traceable to state-of-the-art HFE guidelines such as NUREG-0700. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2017

A NOVEL TOOL FOR IMPROVING THE DATA COLLECTION PROCESS DURING CONTROL ROOM MODERNIZATION HUMAN-SYSTEM INTERFACE TESTING AND EVALUATION ACTIVITIES

The U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program is developing a scientific basis to extend the existing U.S. nuclear power plant (NPP) operating life beyond the current 60-year licensing period and to ensure NPP long-term reliability, productivity, safety, and security. Under the Advanced Instrumentation, Information, and Control (II&C) Systems Technologies pathway, the LWRS Program conducts targeted research and development to address long-term aging and obsolescence of existing instrumentation and control technologies, as well as to implement and test new digital II&C technology that enables broad innovation and business improvement in the NPP operating model. To this end, the role of human factors engineering (HFE) is important as part of ensuring that the control room modernization (CRM) activities account for the operator’s cognitive and physiological characteristics. Part of the HFE process for CRM entails conducting tests and evaluations (T&Es) that will inform the design of new human-system interface (HSI) technologies. Qualitative data that captures operator feedback and important human-system interactions are an important part of T&E. However, the analyzing this qualitative data in order to provide actionable design recommendations can be time-consuming and error prone. This paper presents an early version of a tool that can be used to analyze this qualitative data to (1) sift through freeform text for improved design issue identification, (2) maintain consistency in theme coding conventions, and (3) readily provide actionable design guidance that can be traceable to state-of-the-art HFE guidelines such as NUREG-0700. A description of this tool is discussed next.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Intersections of Disadvantaged Communities and Renewable Energy Potential: Analyses to Inform Equitable Investment Prioritization

Renewable energy development can bolster local economies through job creation, local tax revenues, and reduced energy costs; however, communities most in need of economic development and employment opportunities often see lower levels of renewable energy deployment. Megan Day and Liz Ross, along with their co-authors and supported by NREL's Sustainable Communities Catalyzer, identified areas where disadvantaged community indicators intersect with high potential for renewable energy deployment. Through a geospatial intersection of energy burden, environmental hazard, and sociodemographic data with the technical generation potential and levelized cost of energy for multiple renewable energy technologies, we identified trends across disadvantaged community indicators and renewable energy deployment potential. Combining metrics across several tools, including the State and Local Planning for Energy (SLOPE) platform, the Low-Income Energy Affordability (LEAD) tool, and the Environmental Justice Screening and Mapping (EJSCREEN) tool, we compiled a dataset that can be used to inform national- and state-level energy-related assistance programs, economic development efforts, and infrastructure programs seeking to prioritize investments in disadvantage communities.

catalyzer↗

DOE OSTI2025

FY24 LDRD Annual Report PDF

The Laboratory Directed Research and Development (LDRD) Program at Lawrence Livermore National Laboratory (LLNL) is the Lab's most significant resource for supporting internally directed research and development. It provides investments in cutting-edge science, technology, and engineering. This program expands the frontiers of knowledge, creates capabilities required by our evolving mission needs, and attracts and retains the world's most talented scientists and engineers. In this annual report, we describe the LDRD investment portfolio, provide information to demonstrate the program's value and impact to LLNL's science, technology and engineering capabilities, and showcase LDRD accomplishments across the Lab's mission space.

42 ENGINEERING↗

DOE OSTI2025

Community Solar for All: Key Findings for State Energy Offices and State LIHEAP Agencies from the Inclusive Shared Solar Initiative

Despite the significant potential for community solar to reduce energy burdens and costs, it has largely remained out of reach for low-income households. While the U.S. community solar market has grown considerably over the last decade, as of December 2022 low to moderate-income (LMI) community solar represented just 2% of the overall market. Effective community solar policies and program decisions can help address this dynamic. State laws, policies, and program rules are critical to the development of community solar programs and projects that are affordable for and cater to the needs of LMI utility customers, who often face disproportionately high energy costs relative to their incomes. This report explores how two sets of state agencies in particular — State and Territory Energy Offices and State Low Income Home Energy Assistance Program (LIHEAP) Agencies —can help to streamline and prioritize the delivery of affordable and accessible shared solar. State Energy Offices are often involved in community solar policy and program design from inception, whether by supporting the enactment of enabling legislation or informing the development of program rules and regulations. State Energy Offices may also be charged with administering or overseeing the implementation of statewide community solar programs and, through the U.S. State Energy Program and other sources of funding, can provide resources and loans that enhance community, developer, and utility confidence and capacity to build, host, and derive value from projects. Relatedly, as implementers of federal LIHEAP block grants, State LIHEAP Agencies have a deep understanding of the needs of lower-income households and can help inform the design and delivery of community solar programs.

14 SOLAR ENERGY↗

DOE OSTI2013

Mechanisms Underpinning Degradation of Protective Oxides and Thermal Barrier Coatings in High Hydrogen Content (HHC) - Fueled Turbines

The overarching goal of this research program has been to evaluate the potential impacts of coal-derived syngas and high-hydrogen content fuels on the degradation of turbine hot-section components through attack of protective oxides and thermal barrier coatings. The primary focus of this research program has been to explore mechanisms underpinning the observed degradation processes, and connections to the combustion environments and characteristic non-combustible constituents. Based on the mechanistic understanding of how these emerging fuel streams affect materials degradation, the ultimate goal of the program is to advance the goals of the Advanced Turbine Program by developing materials design protocols leading to turbine hot-section components with improved resistance to service lifetime degradation under advanced fuels exposures. This research program has been focused on studying how: (1) differing combustion environments – relative to traditional natural gas fired systems – affect both the growth rate of thermally grown oxide (TGO) layers and the stability of these oxides and of protective thermal barrier coatings (TBCs); and (2) how low levels of fuel impurities and characteristic non-combustibles interact with surface oxides, for instance through the development of molten deposits that lead to hot corrosion of protective TBC coatings. The overall program has been comprised of six inter-related themes, each comprising a research thrust over the program period, including: (i) evaluating the role of syngas and high hydrogen content (HHC) combustion environments in modifying component surface temperatures, heat transfer to the TBC coatings, and thermal gradients within these coatings; (ii) understanding the instability of TBC coatings in the syngas and high hydrogen environment with regards to decomposition, phase changes and sintering; (iii) characterizing ash deposition, molten phase development and infiltration, and associated corrosive/thermo-chemical attack mechanisms; (iv) developing a mechanics-based analysis of the driving forces for crack growth and delamination, based on molten phase infiltration, misfit upon cooling, and loss of compliance; (v) understanding changes in TGO growth mechanisms associated with these emerging combustion product streams; and (vi) identifying degradation resistant alternative materials (including new compositions or bi-layer concepts) for use in mitigating the observed degradation modes. To address the materials stability concerns, this program integrated research thrusts aimed at: (1) Conducting tests in simulated syngas and HHC environments to evaluate materials evolution and degradation mechanisms; assessing thermally grown oxide development unique to HHC environmental exposures; carrying out high-resolution imaging and microanalysis to elucidate the evolution of surface deposits (molten phase formation and infiltration); exploring thermo-chemical instabilities; assessing thermo-mechanical drivers and thermal gradient effects on degradation; and quantitatively measuring stress evolution due to enhanced sintering and thermo-chemical instabilities induced in the coating. (2) Executing experiments to study the melting and infiltration of simulated ash deposits, and identifying reaction products and evolving phases associated with molten phase corrosion mechanisms; utilizing thermal spray techniques to fabricate test coupons with controlled microstructures to study mechanisms of instability and degradation; facilitating thermal gradient testing; and developing new materials systems for laboratory testing; (3) Correlating information on the resulting combustion environments to properly assess materials exposure conditions and guide the development of lab-scale simulations of material exposures; specification of representative syngas and high-hydrogen fuels with realistic levels of impurities and contaminants, to explore differences in heat transfer, surface degradation, and deposit formation; and facilitating combustion rig testing of materials test coupons.

Mumm, Daniel↗