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At least 163 records · Page 9

Final Technical Report Grant No. DE-FG02-97ER45653 Lance E. De Long, Principal Investigator, University of Kentucky Period of Performance: 09/01/97 to 05/14/15

Prior to 1997, the PI had studied the unusual upper critical magnetic field phase boundaries of several novel or exotic types of superconductors, including charge density wave materials such as NbSe 2 , organic superconductors such as κ-(ET) 2 Cu[N(CN) 2 ]Br, high-temperature oxide superconductors such as (Ba,K)BiO 3 and the cuprates, heavy fermion superconductors such as U 6 Fe, UBe 13 , URu 2 Si 2 and UPt 3 , and re-entrant Kondo alloys such as (La,Ce)Al 2 and ferromagnetic superconductors such as ErRh 4 B 4 . Most of these materials exhibited marked positive or negative curvature of H C2 (T) which could not be explained by traditional pair-breaking models. It became clear that many of these materials had very short coherence lengths that made quantized vortices highly mobile (depinned) near the phase boundary, and the fundamental, equilibrium H C2 (T) difficult to measure using finite field or current drives. These problems made the underlying physics obscure, and led to erroneous interpretations of experimental data in terms of models of exotic superconducting pairing mechanisms. Around 1995, these issues led the PI to take advantage of modern electron beam lithography techniques for patterning superconducting and ferromagnetic thin films on the nanoscale. Primarily due to strong magnetic shape anisotropy effects, EBL patterning has led to enhanced control of the spatial distribution and dynamics of topological defects such as domain walls and magnetic vortices, which can create serious energy dissipation and other limitations for modern devices. Moreover, finite size and interface effects also strongly alter phase transition temperatures and phase boundaries of superconducting and magnetic films, as well as introduce barriers to equilibration, enhanced fluctuations and alter magnetic relaxation. Geometrical frustration and spin ice behavior can also be systematically controlled in patterned film media. Film patterning thus provides an excellent tool for conducting highly-controlled, fundamental studies of cooperative phases and interactions in artificially structured condensed matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Tool for Performing Link Analysis, Operational Sequence Analysis, and Workload Analysis to Support Nuclear Power Plant Control Room Modernization

Nuclear power continues to have an imperative role for the U.S.’s electricity generation. However, for these nuclear power plants (NPPs) to remain economically viable, new strategies for reducing operations and maintenance costs must be explored. The U.S. Department of Energy Light Water Reactor Sustainability Program is researching how to digitally transform existing analog and hybrid main control rooms into a fully integrated control room that addresses this challenge. The transformation will fundamentally change the conduct of operations for these U.S. NPPs. Human factors engineering has a vital role in this effort, where traditional task analysis methods are important in informing the design of advanced human-system interface displays. This work describes a preliminary tool to support task analysis for the development of these advanced displays. Details on the use of this tool, including the specific task analysis methods offered, are presented in this paper.

99 GENERAL AND MISCELLANEOUS↗

Programming temporal shapeshifting

Shapeshifting enables a wide range of engineering and biomedical applications, but until now transformations have required external triggers. This prerequisite limits viability in closed or inert systems and puts forward the challenge of developing materials with intrinsically encoded shape evolution. Herein we demonstrate programmable shape-memory materials that perform a sequence of encoded actuations under constant environment conditions without using an external trigger. We employ dual network hydrogels: in the first network, covalent crosslinks are introduced for elastic energy storage, and in the second one, temporary hydrogen-bonds regulate the energy release rate. Through strain-induced and time-dependent reorganization of the reversible hydrogen-bonds, this dual network allows for encoding both the rate and pathway of shape transformations on timescales from seconds to hours. In conclusion, this generic mechanism for programming trigger-free shapeshifting opens new ways to design autonomous actuators, drug-release systems and active implants.

42 ENGINEERING↗

GPU-accelerated multitiered iterative phasing algorithm for fluctuation X-ray scattering

The multitiered iterative phasing (MTIP) algorithm is used to determine the biological structures of macromolecules from fluctuation scattering data. It is an iterative algorithm that reconstructs the electron density of the sample by matching the computed fluctuation X-ray scattering data to the external observations, and by simultaneously enforcing constraints in real and Fourier space. This paper presents the first ever MTIP algorithm acceleration efforts on contemporary graphics processing units (GPUs). The Compute Unified Device Architecture (CUDA) programming model is used to accelerate the MTIP algorithm on NVIDIA GPUs. The computational performance of the CUDA-based MTIP algorithm implementation outperforms the CPU-based version by an order of magnitude. Furthermore, the Heterogeneous-Compute Interface for Portability (HIP) runtime APIs are used to demonstrate portability by accelerating the MTIP algorithm across NVIDIA and AMD GPUs.

97 MATHEMATICS AND COMPUTING↗

Modeling and Validation of Irradiation Damage in Ni-based Alloys for Long-Term LWR Applications (Final Report)

As light water reactor (LWR) plant lives are extended, the need for predictive modeling tools for materials degradation increase in order to ensure safe operation and plan for component replacements. The Grizzly code, which is built on the MOOSE multi-physics simulation environment, is being developed for exactly this purpose. To extend Grizzly to include capabilities for modeling Ni-based alloys, we propose a US/UK integrated program to address thermal and irradiation-induced transformations mechanisms of Alloys 690 and 625. Alloy 690 is widely used in existing LWR plants due to its superior stress corrosion cracking (SCC) resistance compared to Alloy 600. Alloy 625 is used in more limited applications but offers the benefits of both high strength (in the aged condition) and corrosion/SCC resistance. Research has shown that both alloys can undergo phase changes due to thermal or irradiation exposure. In the precipitation-hardened condition, Alloy 625 “softens” during neutron irradiation as the strengthening precipitates decompose and metastable precipitates form. However, the nature and rates of these transformations as a function of exposure conditions are not well understood. Similarly, the effects of these thermal and irradiation-induced microstructural changes on mechanical properties require evaluation. The proposed program combines thermal and irradiation experiments, mechanical testing, microstructural characterization using state-of-the art analytical techniques, atomistic modeling, micro-and macro-scale modeling via Grizzly. This multi-pronged approach yields several benefits: 1) atomistic scale models capture the physics of the mechanisms of phase transformations, which can be generalized to other systems, 2) the modeling results (from atomistic to continuum) will be validated experimentally to ensure the predictive aspect, 3) the microstructure/property relationships captured with mechanical testing provides information at the engineering scale that is needed to validate the integration of the proposed new capability into Grizzly

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Yeast Transformation on Hamilton Vantage (YT Vantage) v1

Our software program is designed for the Hamilton Vantage liquid handling robot, automating the Build step in the Design-Build-Test-Learn (DBTL) cycle for Saccharomyces cerevisiae. This program minimizes human intervention, enabling rapid identification of pathway bottlenecks and genes that enhance verazine production. The program takes competent yeast and plasmid DNA as input and generates an output library of engineered strains compatible with automated colony picking, high-throughput culturing, and chemical extraction for downstream LC-MS analysis. A user-friendly interface, developed using the Hamilton Method Editor software, allows for on-demand parameter customization. By automating this process, our program streamlines the construction of Saccharomyces cerevisiae, reducing manual labor and increasing efficiency. While the manual process is well-documented, integration with robotic automation is less common, making our program a valuable tool for researchers. With this software, we achieved 2-5 fold increases in verazine production, demonstrating its potential to accelerate research in this field.

Louie, Randy [Lawrence Berkeley National Laborator↗

Thermally induced transformations of Au@Cu 2 O core–shell nanoparticles into Au–Cu nanoparticles from temperature-programmed in situ powder X-ray diffraction

Temperature-programmed in situ X-ray diffraction with whole-powder-pattern modeling is used to investigate the reaction of Au@Cu 2 O core–shell nanoparticles to form nanocrystalline bimetallic Cu x Au 1− x alloys ( x = 0, 0.25, 0.5, 0.75, 1.0) in a reducing atmosphere. The mechanisms of the reactions are key to informed design of tailored non-equilibrium nanostructures for catalytic and plasmonic materials. The Au@Cu 2 O reaction is initiated by reduction of the Cu 2 O cuprite shell to form nanocrystalline metallic Cu at about 413 K. Alloying begins immediately upon formation of metallic Cu at 413 K, with the nucleation of an Au-rich alloy phase which reaches the nominal Cu content of the overall system stoichiometry by 493 K. All bimetallic alloys form a transient ordered Cu 3 Au intermetallic compound at intermediate temperatures, with the onset of ordering and subsequent disordering varying by composition. No evidence for an ordered Au 3 Cu intermetallic is found for any composition. Significant crystal growth in the bimetallic phase is apparent at higher temperatures, with the onset temperature increasing with Cu concentration and initial Cu-shell thickness. The reduction of the cuprite phase is slowed by the presence of the core–shell interface, and crystal growth in the Cu shell is completely suppressed within the alloy systems.

Chemistry↗

Transforming Energy Through Computational Excellence: NREL HPC Resources for High Performance Computing for Energy Innovation (HPC4EI) Program

NREL hosts computing facilities for the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy (EERE). In 2024, NREL introduced Kestrel, the 3rd generation, EERE-sponsored supercomputer dedicated to renewable energy and energy efficiency research. Kestrel has already been used for hundreds of research projects by NREL, other national laboratories, and university partners. This includes HPC4EI-sponsored industrial partnerships.

high-performance computing↗

Advanced Output Coupling for High Power Gyrotrons

The Phase II program developed an internal RF coupler that transforms the whispering gallery RF mode produced in gyrotron cavities to an HE11 waveguide mode propagating in corrugated waveguide. This power is extracted from the vacuum using a broadband, chemical vapor deposited (CVD) diamond, Brewster angle window capable of transmitting more than 1.5 MW CW of RF power over a broad range of frequencies. This coupling system eliminates the Mirror Optical Units now required to externally couple Gaussian output power into corrugated waveguide, significantly reducing system cost and increasing efficiency. The program simulated the performance using a broad range of advanced computer codes to optimize the design. Both a direct coupler and Brewster angle window were built and tested at low and high power. Test results confirmed the performance of both devices and demonstrated they are capable of achieving the required performance for scientific, defense, industrial, and medical applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

High-Temperature Pretreatment Effect on Co/SiO 2 Active Sites and Ethane Dehydrogenation

Here, we report the synthesis, optimization, and characterization of Co/SiO 2 for ethane nonoxidative dehydrogenation. Co/SiO 2 is synthesized via strong electrostatic adsorption using the widely available Co(NO 3 ) 2 as the precursor. We demonstrate that high-temperature pretreatment (900 °C) in an inert atmosphere can significantly enhance the initial activity of the Co/SiO 2 catalyst. X-ray absorption near-edge spectroscopy (XANES), temperature-programmed reduction (TPR), and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) suggest that highly dispersed Co(II) clusters are more active than Co 0 or CoO x nanoparticles. Fourier transform infrared (FTIR) and isopropanol (IPA) temperature-programmed desorption and density functional theory (DFT) calculations suggest that high-temperature treatment significantly increases the density of active Lewis acid sites, possibly via surface dehydroxylation of the catalyst.

36 MATERIALS SCIENCE↗

Analysis and Planning Framework for Nuclear Plant Transformation

Commercial nuclear power in the United States has been an unqualified success by any measure, providing low cost, carbon-free, and safe baseload electricity for decades. The industry today is at the peak of its historical performance in terms of generation output, reliable operations, and demonstrated nuclear safety. However, it is no longer among the lowest-cost electric generation sources with the emergence of subsidized renewables and shale gas generation. The business model that has served the operating nuclear fleet so well over its life is now a drag on cost performance due to its reliance on a large highly skilled labor force. In contrast, digital technology and innovation are enabling dramatic efficiencies in energy production, resulting in fierce competition for a commodity such as electricity. The nuclear power industry has responded to this challenge with many initiatives to improve efficiency and modernize plant equipment, especially where reliability and obsolescence issues are pressing. However, it would be a missed opportunity to merely modernize the plant components and the work processes of an outdated business model that was formulated to manage the technology of the 1960s. Rather, the greater opportunity is to transform that business model to one that fully exploits the capabilities of modern digital technology, resulting in substantially lower production costs and sustainable market viability. One successful example of such transformation is the concept of Integrated Operations, which was introduced into the North Sea oil and gas industry a couple of decades ago when the profitability of operating these fields was severely threatened by low world petroleum prices and the high overhead of operating the offshore oil and gas platforms. This effort resulted in significant changes to how these oil fields were operated and allowed the industry to continue profitable operation of these platforms. This example has some remarkable parallels to the U.S. commercial nuclear industry as described in the next section. This report provides an analysis and planning framework for such a nuclear plant operating model transformation based on the transferable learnings from the North Sea transformation. This framework is termed Integrated Operations for Nuclear or ION. This report describes the key principles and methods of Integrated Operations and how they are being applied in a collaboration between the DOE Light Water Reactor Sustainability Program and Xcel Energy in an initiative to transform its operating model for performance improvement and long-term sustainability. It describes a method to bring the operating costs of a nuclear fleet in line with market-based pricing, transforming work functions to reduce cost with technology innovations. This initiative will continue over the next several years in the detailed development of transformative concepts for nuclear plants, which will be published as follow-up to this initial report on Integrated Operations for Nuclear.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Techno-Economic Analysis of Natural Gas Fuel Cell Plant Configurations

The United States (U.S.) Department of Energy (DOE) Office of Fossil Energy and Carbon Management (FECM) and the National Energy Technology Laboratory (NETL) have been pursuing the development of solid oxide fuel cell (SOFC) technology to enable future power generation systems that are consistent with the cornerstones of the DOE mission—to ensure America’s security and prosperity by addressing its energy and environmental challenges through transformative science and technology solutions. The U.S. DOE FECM SOFC Program is currently focused on the development of low-cost, highly efficient, and reliable SOFC power systems. NETL’s SOFC technology development roadmap is aligned with near-term market opportunities in the distributed generation sector to validate and advance the technology while paving the way for utility-scale (> 50 MW) natural gas and coal-derived synthesis gas-fueled applications via progressively larger system demonstrations. The present study represents a part of a series of system evaluations being developed at NETL to aid in prioritizing technological advances along research pathways to the realization of utility-scale SOFC systems, a transformational goal of the fuel cell program. In particular, the system performance of utility-scale natural gas fuel cell (NGFC) systems with and without carbon dioxide (CO 2 ) capture is presented. The objective of the study is to provide targeted research and development (R&D) guidance to the FECM SOFC Program and SOFC commercial developers to accelerate technology deployment.

03 NATURAL GAS↗

Final Report on CFD and Thermal-Mechanical Stress Analysis of PWR Surge Line under Transient Condition Thermal Stratification and an Evolutionary Cyclic Plasticity Based Transformative Fatigue Evaluation Approach without Using S~N Curve: Rev. 1

This report presents an evolutionary cyclic plasticity based transformative approach for fatigue evaluation of safety critical components. This approach is generic which can be used not only for the present generation light water reactor components (which is our focus) but also for advanced reactor components. The approach is based on the fundamental concept of time-evolution of progressive fatigue damage rather than the end-of-life data based conventional S~N curve approaches. Series of fatigue tests on 316 stainless steel uniaxial specimens were conducted under strain-controlled and stress-controlled cyclic loading in two different environment such as in-air at 300 °C and PWR coolant water condition at 300 °C. Material models are developed to capture the uniaxial test data and are subsequently programmed into commercially available ABAQUS code to transform the uniaxial material behavior to multiaxial loading domain. The developed evolutionary cyclic-plasticity approach is verified by both analytical and 3D-FE modeling of uniaxial fatigue test specimens. Results show that the developed material models can capture the time-dependence of material hardening and softening with great accuracy. In addition, results show that the material models not only can capture the material behavior under constant amplitude loading but also can capture the load-sequence effect under variable and random amplitude loading. The ANL developed approach is one of its kind, which shows first in the fatigue research community that fatigue evaluation of a component (in our case verified for laboratory scale fatigue test specimens with great accuracy) can be performed for its entire fatigue life, including the hardening and softening behavior, without using a conventional S~N curve based approach. Additionally results are presented related to fatigue evaluation of real reactor components such as of a pressurized water reactor (PWR) surge line (SL), under upset transient conditions. SLs of PWR experience complex thermal stratification due to the mixing of differential temperature flow from hot leg and pressurizer. A detailed parametric study of thermal stratification in SL is performed through both standalone computational fluid dynamics (CFD) analysis and fluid-structure-interaction based coupled CFD and heat transfer analysis. Results show that the mass flow rate in SL substantially affects the extent of its thermal stratification. The resulting thermal boundaries conditioned are used as inputs for thermal-mechanical stress analysis and component level fatigue evaluation. Fatigue evaluation of SL pipe under example loading conditions was performed using the above-mentioned evolutionary-plasticity based approach and ASME code (for in-air life) and NUREG-6909 (for PWR environment life) based approaches. Results show that the evolutionary plasticity based approach estimate substantially different life compared to the conventional ASME based approach. To show the entirety of the proposed evolutionary fatigue-modeling framework, this report includes the results presented in semi-annual March report (ANL/LWRS-17/01). Sections 2-5 of March report are directly included as Sections 2-5 in this report, without any significant changes. However, Sections 6-9 of this report present the work performed during March-September of 2017. Whereas, Sections 1 and 10 present the organization of this report and the summary and future work, respectively. This report (ANL/LWRS-17/03 Rev. 1) is a slightly revised version of the earlier published report (ANL/LWRS-17/03). In this revised version, some of the results and associated discussion have been corrected/updated.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Williston Basin Carbon Ore, Rare Earths, and Critical Minerals (CORE-CM) Program

The U.S. Department of Energy’s Office of Fossil Energy awarded 13 CORE-CM programs as part of the CORE-CM Initiative, designed to develop the technology and upstream and midstream supply chains to extract rare-earth elements (REEs) and critical minerals (CMs) from the nation’s coal supplies. The intent is to catalyze regional economic growth and job creation while strengthening the use of domestic resources. The Williston Basin CORE-CM Program aims to drive the expansion and transformation of coal and coal-based resource usage within the Williston Basin to produce REEs, CMs, and nonfuel carbon-based products (CBPs). A coalition team of nearly 30 private industry, university, and state, local, and federal government partners was formed for this task. Partners include the University of North Dakota’s Energy & Environmental Research Center, College of Engineering and Mines Research Institute, and Nistler College; North Dakota State University; Montana Tech University; Pacific Northwest National Laboratory; Critical Materials Institute; North Dakota Geological Survey; South Dakota Geological Survey; U.S. Geological Survey; North American Coal Corporation; BNI Energy; Basin Electric Power Cooperative; Minnkota Power Cooperative; and many more. This presentation will focus on the current status and results to date of the Williston Basin CORE-CM Program, with a focus on core sample characterization for REE and CM content.

Folkedahl, Bruce C.↗

Young Leaders Workforce Training Program Overview and Impact

To support the Government of Colombia's plans to transform its power sector, the U.S. Agency for International Development (USAID) has assembled a cross-organizational team to develop and deliver a comprehensive workforce training program for young energy sector leaders in Colombia designed to enhance the efficient integration of growing volumes of variable renewable energy (VRE) to the energy sector. The team - which includes USAID's Colombia Mission, the National Renewable Energy Laboratory (NREL), USAID's Scaling Up Renewable Energy (SURE) program implemented by Tetra Tech, and the U.S. Energy Association (USEA) - collaboratively developed a series of seven capacity building modules designed to ready Colombia's energy sector workforce to participate in the construction, operation, and grid integration of VRE projects, such as wind and solar. This brochure highlights the program's objectives, results, and impacts to date.

Colombia↗

Online Model-Free DER Dispatch Via Adaptive Voltage Sensitivity Estimation and Chance Constrained Programming

This paper proposes an online data-driven distributed energy resource management system (DERMS) for distribution system optimal DER dispatch as well as voltage regulation. Here, the key innovation is to leverage the Local Sensitivity Factor (LSF) for transforming the DER control into a computationally efficient linear programming (LP) problem. By taking real-time measurements, the estimation of LSF eliminates the need for an accurate distribution system model as well as full nodal load information, which is difficult to achieve in practice. A robust recursive least squares method is also developed to ensure the robust estimation of LSF, which is initialized using reasonable values from model-derived LSFs. This allows the system to adapt to changing operational conditions effectively. A scenario-based, chance-constrained framework is further employed to ensure voltage remains within acceptable limits in the presence of measurement and estimation uncertainties. Test results on a real-world, 759-node distribution network located in western Colorado, U.S., validate the effectiveness and robustness of the proposed control approach and demonstrate its superior performance as compared to alternative methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Automatic translation of MPI source into a latency-tolerant, data-driven form

Hiding communication behind useful computation is an important performance programming technique but remains an inscrutable programming exercise even for the expert. We present Bamboo, a code transformation framework that can realize communication overlap in applications written in MPI without the need to intrusively modify the source code. Bamboo reformulates MPI source into the form of a task dependency graph that expresses a partial ordering among tasks, enabling the program to execute in a data-driven fashion under the control of an external runtime system. Experimental results demonstrate that Bamboo significantly reduces communication delays while requiring only modest amounts of programmer annotation for a variety of applications and platforms, including those employing co-processors and accelerators. Moreover, Bamboo's performance meets or exceeds that of labor-intensive hand coding. The translator is more than a means of hiding communication costs automatically; it demonstrates the utility of semantic level optimization against a wellknown library.

Communication-computation↗

Implications for Extraterrestrial Hydrocarbon Chemistry: Analysis of Ethylene (C{sub 2}H{sub 4}) and D4-Ethylene (C{sub 2}D{sub 4}) Ices Exposed to Ionizing Radiation via Combined Infrared Spectroscopy and Reflectron Time-of-flight Mass Spectrometry

The processing of the hydrocarbon ice, ethylene (C{sub 2}H{sub 4}/C{sub 2}D{sub 4}), via energetic electrons, thus simulating the processes in the track of galactic cosmic-ray particles, was carried out in an ultrahigh vacuum apparatus. The chemical evolution of the ices was monitored online and in situ utilizing Fourier transform infrared spectroscopy (FTIR) and during temperature programmed desorption, via a quadrupole mass spectrometer utilizing electron impact ionization (EI-QMS) and a reflectron time-of-flight mass spectrometer utilizing a photoionization source (PI-ReTOF-MS). Several previous in situ studies of ethylene ice irradiation using FTIR were substantiated with the detection of six products: [CH{sub 4} (CD{sub 4})], acetylene [C{sub 2}H{sub 2} (C{sub 2}D{sub 2})], the ethyl radical [C{sub 2}H{sub 5} (C{sub 2}D{sub 5})], ethane [C{sub 2}H{sub 6} (C{sub 2}D{sub 6})], 1-butene [C{sub 4}H{sub 8} (C{sub 4}D{sub 8})], and n -butane [C{sub 4}H{sub 10} (C{sub 4}D{sub 10})]. Contrary to previous gas phase studies, the PI-ReTOF-MS detected several groups of hydrocarbon with varying degrees of saturation: C{sub n}H{sub 2n+2} (n = 4–10), C{sub n}H{sub 2n} ( n = 2–12, 14, 16), C{sub n}H{sub 2n−2} ( n = 3–12, 14, 16), C{sub n}H{sub 2n−4} (n = 4–12, 14, 16), C{sub n}H{sub 2n−6} (n = 4–10, 12), C{sub n}H{sub 2n−8} ( n = 6–10), and C{sub n}H{sub 2n−10} ( n = 6–10). Multiple laboratory studies have shown the facile production of ethylene from methane, which is a known ice constituent in the interstellar medium. Various astrophysically interesting molecules can be associated with the groups detected here, such as allene/methylacetylene (C{sub 3}H{sub 4}) or 1, 3-butadiene (C{sub 4}H{sub 6}) and its isomers, which have been shown to lead to polycyclic aromatic hydrocarbons. Finally, several hydrocarbon groups detected here are unique to ethylene ice versus ethane ice and may provide understanding of how complex hydrocarbons form in astrophysical environments.

79 ASTRONOMY AND ASTROPHYSICS↗