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DOE OSTI2018

2017 Annual Progress Report: DOE Hydrogen and Fuel Cells Program

In the past year, the DOE Hydrogen Program (the Program) made substantial progress toward its goals and objectives. The Program has conducted comprehensive and focused efforts to enable the widespread commercialization of hydrogen and fuel cell technologies in diverse sectors of the economy. With emphasis on applications that will effectively strengthen our nation's energy security and improve our stewardship of the environment, the Program engages in research, development, and demonstration of critical improvements in the technologies. Highlights of the Program's accomplishments can be found in the sub-program chapters of this report.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2025

The Optical Stochastic Cooling Program at Fermilab

Recently, Optical Stochastic Cooling (OSC) became the first demonstrated method for ultra-high-bandwidth stochastic cooling. The initial experiments at Fermilab’s IOTA ring explored the essential physics of the method and demonstrated cooling, heating and manipulation of beams and single particles. Having been validated in practice, with continued development, OSC carries the potential for dramatic advances in the state-of-the-art performance and flexibility for beam cooling and control. The ongoing program at Fermilab is now focused on the development of an OSC system that includes high-gain optical amplification, which promises a two-order-of-magnitude increase in the strength of the OSC force. Here we review the progress and plans for the amplified OSC program. This includes detailed lattice designs and tracking simulations for the various experimental configurations, designs and status for the various hardware systems, and near-term operational plans and use cases.

Jarvis, J. [Fermilab]↗

DOE OSTI2023

LLNL SFA OBER FY23 Program Management and Performance Report: BioGeoChemistry at Interfaces

The focus of the BioGeoChemistry at Interfaces SFA has been to identify and quantify the biogeochemical processes and the underlying mechanisms that control actinide mobility in an effort to reliably predict and control the cycling and migration of actinides in the environment. The research approach has included: (1) Field Studies that capture actinide behavior on the timescale of decades (Research Thrust 1), and (2) Fundamental Laboratory Studies that isolate specific biogeochemical processes observed in the field (Research Thrust 2). These Research Thrusts are underpinned by the unique capabilities and staff expertise at Lawrence Livermore National Laboratory, allowing the BioGeoChemistry at Interfaces SFA to advance our understanding of actinide migration behavior in the environment, and serve as a resource for environmental radiochemistry research internationally (Figure 1). In FY23, our SFA research focused on transient redox gradients across stratified waters, sediment-water interfaces, and mineral-water interfaces to address processes controlling cycling of redox-sensitive metals. Nevertheless, Research Thrusts 1 and 2 are guided by the following broad central hypotheses that were developed during our last program review held at the end of FY18: Thrust 1 Hypothesis: Biogeochemical processes occurring on the timescale of years to decades lead to greater actinide recalcitrance in sediments and limits their migration in surface and groundwater. Thrust 2 Hypothesis: Long-term biogeochemical processes include mineral and surface alteration, which leads to stabilization of actinide surface associations or incorporation into mineral precipitates. Our strategic goal is to use the knowledge gained from our Science Plan to advance our understanding of the behavior of actinides and other radionuclides (e.g. Cs) and provide DOE with the scientific basis for remediation and long-term stewardship of DOE’s legacy sites. More broadly, we are improving our understanding of transport phenomena in environmental systems sciences with a particular emphasis on environmentally relevant (long-term) timescales. While we retained some of our historical focus on actinide biogeochemistry this past fiscal year, biogeochemical processes occurring at unique Test Bed locations associated with this SFA provide fundamental information on abiotic and biotic redox processes that control the cycling of redox sensitive metals under dynamic and transient conditions. Furthermore, in collaboration with SFA teams at Argonne National Laboratory, our SFA has begun to transition away from the current research focus and develop a new research program in terrestrial wetland systems. The Terrestrial Wetland Function and Resilience SFA program plan will be delivered to the Environmental System Science (ESS) program within BER at the end of FY23.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Establishing a value chain for human factors in nuclear power plantcontrol room modernization

Commercial nuclear power plants in the United States (U.S.) have operated reliably and efficiently for decades. With the life extensions of plants now being planned for operation beyond their original operating licenses, there are opportunities to achieve even greater efficiencies, while maintaining high operational reliabilities, with strategic, risk- and economically-informed, upgrades to plant systems and infrastructure. The U.S. Department of Energy’s Light Water Reactor Sustainability (LWRS) program supports the commercial nuclear industry’s modernization efforts through research and development (R&D) activities across many areas to help establish the technical and economic bases for modernization activities. The Advanced Instrumentation, Information, and Control Systems Technologies pathway is one R&D focus area for the LWRS program, and has researchers at Idaho National Laboratory working with select utility partners to use human factors and instrumentation and controls R&D to help modernize the plant’s main control room. However, some in the nuclear industry have not been as enthusiastic about using human factors R&D to inform life extension decision making. Part of the reason for this may stem from uncertainty decision-makers have regarding how human factors fits into the value chain for nuclear power plant control room modernization. This paper reviews past work that has attempted to demonstrate the value of human factors, and then describes the value chain concept, how it applies to control room modernization, and then makes a case for how and why human factors is an essential link in the modernization value chain.

Control room modernization↗

DOE OSTI2019

FIPD: EBR-II Fuels Irradiation & Physics Database – FY19 Updates

The DOE Advanced Reactor Technology program has supported efforts to recover and preserve metallic fuel data generated throughout the US sodium cooled fast reactor program (SFR). Those efforts have been focused on establishing databases of the experimental data that were mainly generated during the Integral Fast Reactor (IFR) program including data generated at EBR-II, FFTF, and TREAT reactors, as well as out of pile data. The data is essential for future-licensing activities of metallic fuel based advanced fast reactors. This report describes updates to the EBR-II Fuels Irradiation & Physics Database (FIPD) in FY2019. It covers the scientific knowledge available in the database, the logical storage of the data in the database, and the updated web interface used to access the data. Summaries of activities from previous years, the current fiscal year (FY 2019), and future plans are also provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

HERA M&S Exercise Problem Description Report

The Nuclear Energy Agency (NEA) Framework for Irradiation Experiments (FIDES) program includes the High burnup Experiments for Reactivity initiated Accident (HERA) Joint Experimental Program (JEEP). The HERA project is focused on studying Light Water Reactor (LWR) fuel behavior during Reactivity Initiated Accident (RIA) conditions. The HERA experiment plan includes analytical integral experiments using test specimens tailored to investigate specific conditions of relevance as well as prototypic integral experiments focused on irradiated fuel from prototypic origin. Modeling & simulation (M&S) is a key component of any experiment program, and the HERA JEEP is coordinating a M&S exercise. The purpose of this document is to provide problem descriptions to support the HERA M&S exercise based on fuel performance modeling. The HERA M&S exercise is expected to evolve into multiple efforts in outyears. This document may be revised and expanded to incorporate those evolutions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

Fuel Safety Research Plan for Accident Tolerant Fuels

This document outlines a strategic plan for a safety research program for accident tolerant fuels. Accident tolerant fuels (ATFs) are nuclear fuel materials and designs for existing and future light water reactors. This effort is under the Department of Energy Office of Nuclear Energy’s Nuclear Technology Research and Development Advanced Fuels Campaign. The development of ATF is an industry lead initiative with fuel designs being championed by Westinghouse, Framatome, and General Electric. Industry goals for ATF deployment include implementing the first batch reloads of coated cladding and doped fuel designs into commercial reactors by 2023 and having the first batch reloads of more advanced designs into commercial reactors by 2026. Follow on goals include implementing the first full cores of coated cladding and doped fuel designs into commercial reactors by 2026 and implementing full cores of more advanced designs by 2030. The objectives of the national laboratory research programs within the Advanced Fuels Campaign related to ATF are: 1. Develop and maintain of unique nuclear testing infrastructure, which includes test reactors, hot cell PIE equipment, and unique out of pile separate effects testing facilities. 2. Respond directly to industry requests for support by partnering with the ATF vendors and executing experiments and/or analysis on their behalf. 3. Conduct independent scientific investigations into the performance of the different ATF concepts that are relevant to Industry designs. To achieve these objectives, the safety research program will execute transient irradiation experiments at the TREAT facility at Idaho National Laboratory with the aim of identifying the relevant transient fuel behaviors for each fuel design in order to establish appropriate fuel safety criteria and thresholds. Two test series are described in this plan, (1) an Integral Test Series, and (2) a Focused Effects Test Series. In fulfillment of the first objective for the safety research program, Integral Effects Tests will be developed and demonstrated using standard UO2 Zircaloy fuel designs in both the fresh and previously irradiated case. The Integral Test Series will consist of three campaigns to evaluate transient fuel performance in Reactivity Initiated Accidents, Loss of Coolant Accidents, and in generalized Power Cooling Mismatch scenarios. Development of these test programs also enables the safety research program to fulfill its second objective by making these three test programs available to each industry team. Initially, priority will be given in the integral test series to the coated cladding and doped fuel concepts as their deployment schedule is the most aggressive. To fulfill the third objective of the safety research program, a Focused Effects Test Series is also being developed which will examine specific transient fuel behaviors that are of general interest to all the ATF designs under development. These tests look at transient fuel behavior related to pellet cladding mechanical interaction, coated cladding swelling, rupture, and time at temperature behavior, non oxide fuel melting and mechanical interaction with Silicon Carbide cladding, UO2 and doped UO2 fuel fragmentation and transient fission gas release, and finally fuel coolant interaction. This document provides a general overview of the objectives of the safety research program as well as providing background into how programs like this have been used in the past to develop the criteria necessary for the safe operation of the present fuel designs. An overview of the materials and methods used for safety testing is presented. Finally the Integral and Focused Effects tests series are introduced and described. This document will be maintained as a “living” document with annual updates to reflect evolving requirements and needs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Final Technical Report for U.S.-Japan Hadronic Physics Exchange Program for Studies of Hadron Structure and QCD

Nuclear physics explores the fundamental properties of matter -- how protons and neutrons emerge as quantum systems of elementary particles, how they form the atomic nuclei, and how they give rise to the wide variety of phenomena and applications at biological, technical, and astronomical scales. It is a global scientific effort centered around large-scale experimental user facilities (particle accelerators and detectors), advanced theoretical methods and concepts, and computational techniques and resources. Exchange of knowledge and ideas, scientific collaboration, and workforce development on a global scale are essential for the future of the field. The nuclear physics program envisaged in the 2023 DOE/NSF NSAC Long-Range Plan and pursued at the U.S. National Labs has strong synergies with programs at other facilities worldwide and will realize significant benefits from international collaboration. Nuclear physics is also recognized for promoting international cooperation in the broadest sense through joint construction and operation of experimental equipment, personal contacts between scientists, and education and training. The U.S.-Japan Hadronic Physics Exchange Program (USJPHE) supported collaborative scientific research in hadronic physics and quantum chromodynamics. USJHPE focused on subject areas related to the programs at current and future experimental facilities in the U.S.\ and Japan and supported both experimental and theoretical studies. USJHPE particularly aimed to realize synergies between the hadronic physics programs at Jefferson Lab 12 GeV and J-PARC resulting from the complementarity of electromagnetic and hadronic probes in the multi-GeV energy range. Subject areas of common interest included the quark-gluon structure of hadrons and nuclei, meson and baryon spectroscopy, strangeness and hypernuclear physics, and other related topics. USJHPE also supported research in hadronic physics and nuclear-physics-enabled tests of fundamental symmetries related to the programs at Brookhaven National Lab, Fermilab, KEK, Spring-8, and university-based facilities in the U.S. and Japan. USJHPE especially promoted collaboration between the U.S. and Japanese nuclear physics communities in developing the physics program and instrumentation for the future Electron-Ion Collider. USJHPE was intended to provide travel grants to U.S.-based scientists (primary institutional affiliation with a U.S.\ university, national laboratory, or other research center) to visit Japanese institutions and conduct collaborative research there. The program supported senior researchers, postdoctoral fellows, and students. Continuing the setup of the preceding grant period, J-PARC served as the Japanese “hub” for U.S. physicists for short- and long-term visits, and JLab served as the corresponding U.S. “hub”. The program was officially managed through the U. of Connecticut in Storrs, CT. Support for Japanese physicists visiting the U.S. was provided through funds from Japanese funding agencies. The USJHPE program promoted the scientific exchange and the collaborative spirit in hadronic physics between the two countries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

The Ristra Project: FY20/21 Milestone Report

The ASC Advanced Technology Development and Mitigation (ATDM) sub-program was established in 2014 to develop new simulation tools operating on exascale-class computers to serve NNSA (see Appendix B). Over the course of ATDM, LANL management have set a strategy for exascale-class application codes that follows two supportive and mutually risk-mitigating paths: evolution for established production integrated design codes (IDCs) – with a strong pedigree within the user community – based upon existing programming paradigms(MPI+X); and a new start ATDM project, Ristra, a high-risk/high-reward push for a next-generation multi-physics, multi-scale simulation toolkit based on emerging advanced programming systems(with an initial focus on data-flow task-based models exemplified by Legion). The role of Ristra as the high-risk/high-reward path for LANL’s codes was fully consistent with the goals of ATDM as described in Appendix B, in particular its emphasis on evolving ASC capabilities through novel computing programming models and computing technologies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

GaN Initiative for Grid Applications (GIGA)

For nearly 4 ½ years, MIT Lincoln Laboratory (MIT/LL) led a very successful, DoE-funded team effort to develop GaN-on-Si materials and devices, targeting high-voltage (>1 kV), high-power, cost-effective electronics for grid applications. This effort, called the GaN Initiative for Grid Applications (GIGA) program, was initially made up of MIT/LL, the MIT campus group of Prof. Tomas Palacios (MIT), and the industrial partner M/A Com Technology Solutions (MTS). Later in the program a 4th team member was added (IQE MA) to provide commercial-scale GaN-on-Si epitaxial materials. A basic premise of the GIGA program was that power electronics, for ubiquitous utilization -even for grid applications - should be closer in cost structure to more conventional Si-based power electronics. For a number of reasons, more established GaN-on-SiC or even SiC-based power electronics are not likely to reach theses cost structures, even in higher manufacturing volumes. An additional premise of the GIGA program was that the technical focus would be on materials and devices suitable for operating at voltages > 1 kV, even though there is also significant commercial interest in developing lower voltage (< 1 kV), cost effective GaN-on-Si devices for higher volume applications, like consumer products. Remarkable technical progress was made during the course of this program. Advances in materials included the growth of high-quality, crack-free epitaxial GaN layers on large-diameter Si substrates with thicknesses up to ~5 μm, overcoming significant challenges in lattice mismatch and thermal expansion differences between Si and GaN in the actual epitaxial growth process. Such thick epilayers are crucial for high voltage operation of lateral geometry devices such as Schottky barrier (SB) diodes and high electron mobility transistors (HEMTs). New “Normally-Off” device architectures were demonstrated – for safe operation of power electronics circuits. The trade-offs between lateral and vertical devices were explored, with the conclusion that lateral devices are superior for fundamental thermal reasons, as well as for the demonstration of future generations of monolithic power circuits. As part of the materials and device investigations breakdown mechanisms in GaN-on-Si structures were fully characterized and effective electric field engineering was recognized as critical for achieving even higher voltage operation. Improved device contact technology was demonstrated, including the first gold-free metallizations (to enable processing in CMOS foundries) while maintaining low specific contact resistance needed for high-power operation and 5-order-of magnitude improvement in device leakage currents (essential for high power operation). In addition, initial GaN-on-Si epitaxial growth was performed on 8”/200 mm Si starting substrates.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Flexible Perovskite-Perovskite PV for Mobile Power Applications (Final Technical Report)

14 SOLAR ENERGY↗

DOE OSTI2024

Business Opportunities in Clean Energy Supply Chains: Guidebook for Small and Medium-Sized Automotive Suppliers

This is the final report for the referenced TCF award which ran from Oct. 2019 through Jan. 2024 in conjunction with the industry partner Swift Solar. The long duration of the program was due to several factors including the pandemic and a technical work stoppage due to changes in the scope. Additionally, Swift’s business focus shifted during the course of the program. As a result of these factors, this program underwent two distinct modifications that dramatically changed the work scope. The following report is organized into three separate sections, each of which addresses a distinct work scope. Those scope changes, what necessitated them, and any new tasks/milestones are given, briefly, at the top of each section. The work performed was research on the hybrid halide perovskites (HHP), both the absorber material itself as well as other material layers that are required in a full device stack. At the start of the period of performance, there were two distinct challenges that we sought to address: (1) a wide band gap absorber (>1.6 eV), and (2) a recombination layer for tandem devices that provided good sequestration of the individual cell absorber materials in their respective device layers. NREL had previously published, and patented, advancements in both of these areas and they were the focus of much of the work throughout the program. The auto manufacturing space is evolving quickly. Sales of various electrified vehicles (xEVs) continue to grow steadily, which has medium to long-term ramifications for the thousands of U.S. manufacturers and hundreds of thousands of workers that contribute to the domestic automotive supply chain. In tandem with this growth in xEV sales, domestic clean energy manufacturing is surging (both for the xEV supply chain and other technologies), with public incentives spurring billions in private sector investment. Moreover, the next 2–3 years will see new and expanded industrial facilities come online to make products like hydrogen electrolyzers, solar panels, batteries, advanced electronics—and will create new supply chain needs and business opportunities as they do. DOE’s Office of Manufacturing and Energy Supply Chains (MESC) and Argonne National Laboratory developed this report to help automotive manufacturers—alongside various business support partners— understand these trends and their response options, and to make the most of current federal assistance programs for manufacturers. These market changes may create opportunities for small- and medium-sized manufacturers (SMMs) to expand production, grow profit margins, and diversify their businesses. For instance, SMMs could take advantage of engineering and process design similarities with new end-use industries that might enable greater business growth and stability as markets continue to change.

14 SOLAR ENERGY↗

DOE OSTI2021

Optimized Quantum Program Execution Ordering to Mitigate Errors in Simulations of Quantum Systems

Simulating the time evolution of a physical system at quantum mechanical levels of detail - known as Hamiltonian Simulation (HS) - is an important and interesting problem across physics and chemistry. For this task, algorithms that run on quantum computers are known to be exponentially faster than classical algorithms; in fact, this application motivated Feynman to propose the construction of quantum computers. Nonetheless, there are challenges in reaching this performance potential. Prior work has focused on compiling circuits (quantum programs) for HS with the goal of maximizing either accuracy or gate cancellation. Our work proposes a compilation strategy that simultaneously advances both goals. At a high level, we use classical optimizations such as graph coloring and travelling salesperson to order the execution of quantum programs. Specifically, we group together mutually commuting terms in the Hamiltonian (a matrix characterizing the quantum mechanical system) to improve the accuracy of the simulation. We then rearrange the terms within each group to maximize gate cancellation in the final quantum circuit. Furthermore, these optimizations work together to improve HS performance and result in an average 40% reduction in circuit depth. This work advances the frontier of HS which in turn can advance physical and chemical modeling in both basic and applied sciences.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

cclib 2.0: An updated architecture for interoperable computational chemistry

Interoperability in computational chemistry is elusive, impeded by the independent development of software packages and idiosyncratic nature of their output files. The cclib library was introduced in 2006 as an attempt to improve this situation by providing a consistent interface to the results of various quantum chemistry programs. The shared API across programs enabled by cclib has allowed users to focus on results as opposed to output and to combine data from multiple programs or develop generic downstream tools. Initial development, however, did not anticipate the rapid progress of computational capabilities, novel methods, and new programs; nor did it foresee the growing need for customizability. Here, we recount this history and present cclib 2, focused on extensibility and modularity. We also introduce recent design pivots—the formalization of cclib’s intermediate data representation as a tree-based structure, a new combinator-based parser organization, and parsed chemical properties as extensible objects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

A Novel Framework for Optimizing Ramping Capability of Hybrid Energy Storage Systems

Hybrid Energy Storage System has been widely applied in aerospace, electric vehicle, and microgrid applications. The advantages are that they include complimentary technologies with both high power and energy capabilities. HESS have the potential to be useful to the bulk power systems, for example to increase the value of energy produced by variable generation resource through enabling participation in ancillary service markets. Actualizing the benefits of HESSs requires optimizing the combined ramping capability of aggregated HESS resources. To provide quality ancillary service, source of HESSs locating at multiple sites of variable generation resource must be optimally sized and cohesively controlled. Optimizing aggregated resources can be formulated as an optimization problem. Successfully solving this problem not only requires using effective solution methods but also depends on accurately and rapidly setting the necessary parameters in the problem formula. This article proposes a novel framework with double-layer structure to solve the optimization problem of aggregating ramping capability. Program developed on the upper layer focuses on solving the optimization of aggregating ramping capability among multiple HESSs and is compatible with most existing optimization algorithms. Program on lower layer of the framework targets at optimizing the local control of a single HESS based on a thorough analytics of HESS operation strategy presented in this article. Result of local optimization is also provided to upper layer program for updating the parameters in formula of optimization problem. Real time hardware-in-the-loop test is conducted to verify the performance of the optimization framework developed. The work presented is expected to provide guidance for implementing this framework in practical operation.

Luo, Yushen↗

DOE OSTI2022

ML4Geo: Machine Learning based Well Design to Enhance Unconventional Energy Production

This project aimed at using artificial intelligence and machine learning methods to improve oil and gas operations. On the machine learning front, this focused on the development of differentiable programming methods that are relevant in this application area, such as incorporating physical simulations into machine learning workflows. On the oil and gas front, the focus was on optimizing well performance.

02 PETROLEUM↗

DOE OSTI2024

Design of Hypothetical Processes for the Production of 131 I and 99 Mo from Activation Targets

For over six decades, medical isotope production has been a high-priority focus of many research reactors across the globe. The majority of these isotopes were produced using highly-enriched uranium (HEU) or low enriched uranium (LEU) – delivering millions of doses of diagnostic and therapeutic isotopes. As a consequence of this production, however, six decades of isotope production has resulted in massive quantities of spent uranium material worldwide with no known disposition pathway creating growing proliferation concerns. Supported by the National Nuclear Security Administration’s (NNSA) Material Management and Minimization (M3) program, there has been increased focus in the production of high-priority isotopes without special nuclear materials or without uranium altogether. Isotope production via activation can potentially fulfill regional isotope demands – particularly in under-developed regions without access to isotope supply chains. The benefits of this approach would be a reduction in uranium proliferation risks, less special nuclear material wastes, and reduced risk of supply disruption in the likely event that major isotope producers will again go off-line as has happened in recent years due to a number of factors.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2024

Updates to the Alliance of Genome Resources central infrastructure

The Alliance of Genome Resources (Alliance) is an extensible coalition of knowledgebases focused on the genetics and genomics of intensively studied model organisms. The Alliance is organized as individual knowledge centers with strong connections to their research communities and a centralized software infrastructure, discussed here. Model organisms currently represented in the Alliance are budding yeast, Caenorhabditis elegans, Drosophila, zebrafish, frog, laboratory mouse, laboratory rat, and the Gene Ontology Consortium. The project is in a rapid development phase to harmonize knowledge, store it, analyze it, and present it to the community through a web portal, direct downloads, and application programming interfaces (APIs). Here, we focus on developments over the last 2 years. Specifically, we added and enhanced tools for browsing the genome (JBrowse), downloading sequences, mining complex data (AllianceMine), visualizing pathways, full-text searching of the literature (Textpresso), and sequence similarity searching (SequenceServer). We enhanced existing interactive data tables and added an interactive table of paralogs to complement our representation of orthology. To support individual model organism communities, we implemented species-specific “landing pages” and will add disease-specific portals soon; in addition, we support a common community forum implemented in Discourse software. We describe our progress toward a central persistent database to support curation, the data modeling that underpins harmonization, and progress toward a state-of-the-art literature curation system with integrated artificial intelligence and machine learning (AI/ML).

59 BASIC BIOLOGICAL SCIENCES↗