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DOE OSTI2020

Quench detection using Hall sensors in high-temperature superconducting CORC ® -based cable-in-conduit-conductors for fusion applications

Advanced magnet systems for fusion applications would greatly benefit from the use of high-temperature superconductors (HTS). These materials allow fusion magnets to operate at higher magnetic fields, allowing for more compact fusion machines, and allow for operation at elevated temperatures, enabling demountable coils that provide access for maintenance of the fusion reactor. Quench detection remains a major challenge in the protection of HTS magnets that are vulnerable to localized conductor burnout due to their low quench propagation velocities. One of the methods explored is the use of Hall sensors that are incorporated in or near the magnet terminations that can detect local field variations that occur as a result of current redistribution within the conductor to bypass a hotspot within the magnet winding. This method is potentially well suited for Cable in Conduit Conductors, such as those made from Conductor on Round Core (CORC) cables, in which sub-cables containing HTS tapes are connected to the terminations at a low resistance. Here, to demonstrate the technique, a CORC ® triplet consisting of three sub-cables, rated for 4 kA operation at 77 K, was manufactured and Hall sensors were used to measure local field variations next to the terminations due to current redistribution between the cables. The Hall response was compared to voltages that developed over the cables and terminations as a local hotspot was applied to different cables in the triplet. It was found that the Hall sensors were faster and more sensitive than voltage contact measurements and were able to reliably detect current redistribution of only a few amperes caused by a hotspot, well before the triplet exceeded its critical current. The method also allowed the detection of heater-induced hotspots during high ramp rates of 2 kA s<:sup>–1 relevant for fusion applications. Hall sensors have a distinct benefit of being less sensitive to inductive pickup of AC interference compared to voltage contact measurements that make quench detection through voltage measurements in magnets especially challenging. The method can also be used for diagnostic measurements of current redistribution caused by other sources such as inhomogeneous current injection from faulty joints, or localized conductor damage. The Hall sensors are likely capable of detecting the onset of a quench that may occur a far distance away from the sensor location, presenting a breakthrough in HTS quench detection that potentially removes one of the remaining barriers to reliable operation of large HTS magnet systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Electronic Visualization Laboratory's 50th Anniversary Retrospective: Look to the Future, Build on the Past

September 2023 marks the 50th anniversary of the Electronic Visualization Laboratory (EVL) at University of Illinois Chicago (UIC). EVL's introduction of the CAVE Automatic Virtual Environment in 1992, the first widely replicated, projection-based, walk-in, virtual-reality (VR) system in the world, put EVL at the forefront of collaborative, immersive data exploration and analytics. However, the journey did not begin then. Since its founding in 1973, EVL has been developing tools and techniques for real-time, interactive visualizations—pillars of VR. But EVL's culture is also relevant to its successes, as it has always been an interdisciplinary lab that fosters teamwork, where each person's expertise contributes to the development of the necessary tools, hardware, system software, applications, and human interface models to solve problems. Over the years, as multidisciplinary collaborations evolved and advanced scientific instruments and data resources were distributed globally, the need to access and share data and visualizations while working with colleagues, local and remote, synchronous and asynchronous, also became important fields of study. This paper is a retrospective of EVL's past 50 years that surveys the many networked, immersive, collaborative visualization and VR systems and applications it developed and deployed, as well as lessons learned and future plans.

Johnson, Andrew E.↗

DOE OSTI2022

Characterizing the Payback and Profitability for Automated Heavy Duty Vehicle Platooning

Heavy duty vehicle platooning under highway operating conditions has been projected to provide significant fuel economy gains based on aerodynamic drag improvements of the platooning vehicles. Realizing these benefits and the economic viability under real-world operating conditions presents several challenges. The objective of this paper (the third as part of a series) is to analytically quantify the payback and profitability of heavy-duty vehicles platooning across the U.S. Interstate highway system. In this paper, a rigorous assessment of several factors that influence the platooning system payback for an end-user as well as the revenue potential for suppliers who may be utilizing an equipment lease model dependent on end-user savings, is presented. In this assessment key interactions explored include market adoption rates, platooning velocities, platoon-able daily mileage, platooning likelihood, variations in baseline powertrain fuel economy (diesel or electric), price of fuel (diesel or electricity), platooning fuel economy benefits, price of the added technology, and the impact of natural platooning due to traffic interactions. Further, the paper explores the economic impact of higher levels of vehicle automation for the trailing vehicles in the platoon, where extending the driver Hours of Service (HoS) may provide additional financial benefits. While the approach makes use of a limited fidelity vehicle analytical model for longitudinal dynamics and operations economics, the narrative provides application decision personnel with a mechanism and well-defined set of impact factors to consider as part of their architectural selection process.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Genome‐enabled exploration of microbial ecology and evolution in the sea: a rising tide lifts all boats

Summary As a young bacteriologist just launching my career during the early days of the ‘microbial revolution’ in the 1980s, I was fortunate to participate in some early discoveries, and collaborate in the development of cross‐disciplinary methods now commonly referred to as "metagenomics". My early scientific career focused on applying phylogenetic and genomic approaches to characterize ‘wild’ bacteria, archaea and viruses in their natural habitats, with an emphasis on marine systems. These central interests have not changed very much for me over the past three decades, but knowledge, methodological advances and new theoretical perspectives about the microbial world certainly have. In this invited ‘How we did it’ perspective, I trace some of the trajectories of my lab's collective efforts over the years, including phylogenetic surveys of microbial assemblages in marine plankton and sediments, development of microbial community gene‐ and genome‐enabled surveys, and application of genome‐guided, cultivation‐independent functional characterization of novel enzymes, pathways and their relationships to in situ biogeochemistry. Throughout this short review, I attempt to acknowledge, all the mentors, students, postdocs and collaborators who enabled this research. Inevitably, a brief autobiographical review like this cannot be fully comprehensive, so sincere apologies to any of my great colleagues who are not explicitly mentioned herein. I salute you all as well!

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

I ntera C hem : Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics

InteraChem is an ab initio interactive molecular dynamics (AI-IMD) visualizer that leverages recent advances in virtual reality hardware and software, as well as the graphical processing unit (GPU)-accelerated TeraChem electronic structure package, in order to render quantum chemistry in real time. We introduce the exploration of electronically excited states via AI-IMD using the floating occupation molecular orbital-complete active space configuration interaction method. The optimization tools in InteraChem enable identification of excited state minima as well as minimum energy conical intersections for further characterization of excited state chemistry in small- to medium-sized systems. We demonstrate that finite-temperature Hartree–Fock theory is an efficient method to perform ground state AI-IMD. InteraChem allows users to track electronic properties such as molecular orbitals and bond order in real time, resulting in an interactive visualization tool that aids in the interpretation of excited state chemistry data and makes quantum chemistry more accessible for both research and educational purposes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

How Precisely Can Individual Molecules Be Analyzed? A Case Study on Locally Quantifying Forces and Energies Using Scanning Probe Microscopy

Recent advances in scanning probe microscopy methodology have enabled the measurement of tip-sample interactions with picometer accuracy in all three spatial dimensions, thereby providing a detailed site-specific and distance-dependent picture of the related properties. This paper explores the degree of detail and accuracy that can be achieved in locally quantifying probe-molecule interaction forces and energies for adsorbed molecules. Toward this end, cobalt phthalocyanine (CoPc), a promising CO 2 reduction catalyst, was studied on Ag(111) as a model system using low-temperature, ultrahigh vacuum noncontact atomic force microscopy. Data were recorded as a function of distance from the surface, from which detailed three-dimensional maps of the molecule's interaction with the tip for normal and lateral forces as well as the tip-molecule interaction potential were constructed. The data were collected with a CO molecule at the tip apex, which enabled a detailed visualization of the atomic structure. Determination of the tip-substrate interaction as a function of distance allowed isolation of the molecule-tip interactions; when analyzing these in terms of a Lennard-Jones-type potential, the atomically resolved equilibrium interaction energies between the CO tethered to the tip and the CoPc molecule could be recovered. Interaction energies peaked at less than 160 meV, indicating a physisorption interaction. As expected, the interaction was weakest at the aromatic hydrogens around the periphery of the molecule and strongest surrounding the metal center. In conclusion, the interaction, however, did not peak directly above the Co atom but rather in pockets surrounding it.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A Deterministic Multivariate Clustering Method for Drive Cycle Generation from In-Use Vehicle Data

Accurately characterizing vehicle drive cycles plays a fundamental role in assessing the performance of new vehicle technologies. Repeatable, short duration representative drive cycles facilitate more informed decision making, resulting in improved test procedures and more successful vehicle designs. With continued growth in the deployment of onboard telematics systems employing global positioning systems (GPS), large scale, low cost collection of real-world vehicle drive cycle data has become a reality. As a result of these technological advances, researchers, designers, and engineers are no longer constrained by lack of operating data when developing and optimizing technology, but rather by resources available for testing and simulation. Experimental testing is expensive and time consuming, therefore the need exists for a fast and accurate means of generating representative cycles from large volumes of real-world driving data. This paper explores the development and initial validation of a method of generating representative drive cycles from large collections of real-world vehicle data using a deterministic multivariate clustering approach. Starting with theory and diving into the methodology behind representative cycle generation, the paper aims to also present graphical and tabular results of initial validation via vehicle simulation and chassis dynamometer testing. Additional topics for further research and areas for ongoing development will also be presented.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

On the Corrosion Response of Novel Heat Exchangers Manufactured by Casting of Al-Ce-Mg Alloy

Developing low-cost and durable heat exchangers is critical for next-generation heating, ventilation, air conditioning, and refrigeration systems. The emerging requirement to minimize the total refrigerant charge inventory while ensuring a uniform distribution of refrigerant has led to the deployment of advanced manufacturing strategies. At the same time, corrosion is a longstanding issue for metal components, especially those used in heat exchanger (HX) applications. In this study, Al-Ce-Mg alloy-based HXs have been investigated. The corrosion resistance of HXs prototype manufactured by the casting process has been examined and the potential of a new manufacturing approach has been explored to meet the requirements of emerging needs.

Brechtl, Jamieson↗

DOE OSTI2025

Hydrodynamic modeling of plasma channel systems for laser plasma accelerators

Structured plasma channels are an essential technology for driving high-gradient, plasma-based acceleration and control of electron and positron beams for advanced concepts accelerators. Laser and gas technologies can permit the generation of long plasma columns known as hydrodynamic, optically-field-ionized (HOFI) channels, which feature low on-axis densities and steep walls. By carefully selecting the background gas and laser properties, one can generate narrow, tunable plasma channels for guiding high intensity laser pulses. Here, we present on the development of simulations of HOFI channels using the FLASH code, a publicly available radiation hydrodynamics code. We explore sensitivities of the channel evolution to laser profile, intensity, and background gas conditions, and identify relevant scalings with laser intensity through a range of practical channel delays.

Accelerators↗

DOE OSTI2021

Ferroelectric and Charge Transport Properties in Strain-Engineered Two-Dimensional Lead Iodide Perovskites

Transitions from three-dimensional (3D) hybrid organic–inorganic perovskite (HOIP) structures to lower dimensions including 2D and quasi-2D structures open a new range of functional properties in these materials systems. Yet, the performance of solar cells made from 2D HOIP is below that of the 3D compositions due to the higher band-gap energy, low carrier concentration, and anisotropy in charge transport. Controlling ferroelectricity in 2D HOIPs is considered to be a powerful strategy to drive the spatial separation of photogenerated charge carriers to improve the photovoltaic action in this class of HOIPs. Here, we explore the strain-dependent ferroelectricity and charge carrier properties in strain-engineered 2D-layered HOIPs utilizing advanced scanning probe microscopy (SPM) techniques. Band excitation-piezoresponse force microscopy (BE-PFM) and contact Kelvin probe force microscopy (cKPFM) reveal ferroelectric domains and switchable dynamics with significantly low switching voltages in the low-strain film. Photoluminescence (PL) spectroscopy shows strain-dependent optical properties and a noncentrosymmetric structure with strong second-harmonic generation (SHG) peaks in the low-strain film. In addition, KPFM results demonstrate a higher surface potential in the low-strain films, while the photovoltage and local current are the highest on the high-strain film. Furthermore, our study demonstrates the critical role of strain engineering on the electromechanical and charge carrier dynamics in 2D HOIPs, which is important for development of 2D HOIP devices.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Unraveling the structure of molten salts: a review of high-energy x-ray diffraction (HEXRD) studies

High energy x-ray diffraction (HEXRD) has emerged as a pivotal technique for examining the structural properties of molten salts, which play vital roles in various high-temperature applications, such as energy storage, nuclear reactors, and metallurgy. This review provides a comprehensive analysis of recent progress in HEXRD studies of various molten salt systems, including molten halide salts, their mixtures, and salts with molecular anions, focusing on the insights into their atomic-scale arrangements. Additionally, we discuss methodological advancements that have improved the resolution and accuracy of HEXRD measurements, as well as recent developments in computational simulations, such as machine learning interatomic potentials, for interpreting results. This review aims to serve as a valuable resource for researchers in this field, offering a detailed overview of the progress of HEXRD studies of molten salts and suggesting pathways for further exploration.

Blockmon, Avery L. [Argonne National Laboratory (A↗

DOE OSTI2023

Imaging plant metabolism in situ

Abstract Mass spectrometry imaging (MSI) has emerged as an invaluable analytical technique for investigating the spatial distribution of molecules within biological systems. In the realm of plant science, MSI is increasingly employed to explore metabolic processes across a wide array of plant tissues, including those in leaves, fruits, stems, roots, and seeds, spanning various plant systems such as model species, staple and energy crops, and medicinal plants. By generating spatial maps of metabolites, MSI has elucidated the distribution patterns of diverse metabolites and phytochemicals, encompassing lipids, carbohydrates, amino acids, organic acids, phenolics, terpenes, alkaloids, vitamins, pigments, and others, thereby providing insights into their metabolic pathways and functional roles. In this review, we present recent MSI studies that demonstrate the advances made in visualizing the plant spatial metabolome. Moreover, we emphasize the technical progress that enhances the identification and interpretation of spatial metabolite maps. Within a mere decade since the inception of plant MSI studies, this robust technology is poised to continue as a vital tool for tackling complex challenges in plant metabolism.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Improvements to MOOSE user workflow through polyhedral elements, automation, and concise physics syntax

The MOOSE framework is a foundational capability used by the NEAMS program to create over 15 different simulation tools for advanced nuclear reactors. Due to MOOSE's broad use, improvements to the framework in support of modeling and simulation goals are critical to the program. Such improvements can take many forms, including optimization, improved user experience, streamlined application programming interfaces (APIs), parallelism, and new capabilities. The work described in this report was conducted in direct support of NEAMS tools and includes: addition of support for polyhedral elements, incorporation of mesh smoothers for mesh repair, integration of the Physics and ActionComponents systems, expansion of the Convergence system, and exploration of automated input file generation. These five areas of development are fundamental capabilities that will be leveraged by many NEAMS applications.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Labels as a feature: Network homophily for systematically annotating human GPCR drug-target interactions

Machine learning has revolutionized drug discovery by enabling the exploration of vast, uncharted chemical spaces essential for discovering novel patentable drugs. Despite the critical role of human G protein-coupled receptors in FDA-approved drugs, exhaustive in-distribution drug-target interaction testing across all pairs of human G protein-coupled receptors and known drugs is rare due to significant economic and technical challenges. This often leaves off-target effects unexplored, which poses a considerable risk to drug safety. In contrast to the traditional focus on out-of-distribution exploration (drug discovery), we introduce a neighborhood-to-prediction model termed Chemical Space Neural Networks that leverages network homophily and training-free graph neural networks with labels as features. We show that Chemical Space Neural Networks’ ability to make accurate predictions strongly correlates with network homophily. Thus, labels as features strongly increase a machine learning model’s capacity to enhance in-distribution prediction accuracy, which we show by integrating labeled data during inference. We validate these advancements in a high-throughput yeast biosensing system (3773 drug-target interactions, 539 compounds, 7 human G protein-coupled receptors) to discover novel drug-target interactions for FDA-approved drugs and to expand the general understanding of how to build reliable predictors to guide experimental verification.

Hansson, Frederik G↗

DOE OSTI2024

Aromatic amino acid metabolism and active transport regulation are implicated in microbial persistence in fractured shale reservoirs

Abstract Hydraulic fracturing has unlocked vast amounts of hydrocarbons trapped within unconventional shale formations. This large-scale engineering approach inadvertently introduces microorganisms into the hydrocarbon reservoir, allowing them to inhabit a new physical space and thrive in the unique biogeochemical resources present in the environment. Advancing our fundamental understanding of microbial growth and physiology in this extreme subsurface environment is critical to improving biofouling control efficacy and maximizing opportunities for beneficial natural resource exploitation. Here, we used metaproteomics and exometabolomics to investigate the biochemical mechanisms underpinning the adaptation of model bacterium Halanaerobium congolense WG10 and mixed microbial consortia enriched from shale-produced fluids to hypersalinity and very low reservoir flow rates (metabolic stress). We also queried the metabolic foundation for biofilm formation in this system, a major impediment to subsurface energy exploration. For the first time, we report that H. congolense WG10 accumulates tyrosine for osmoprotection, an indication of the flexible robustness of stress tolerance that enables its long-term persistence in fractured shale environments. We also identified aromatic amino acid synthesis and cell wall maintenance as critical to biofilm formation. Finally, regulation of transmembrane transport is key to metabolic stress adaptation in shale bacteria under very low well flow rates. These results provide unique insights that enable better management of hydraulically fractured shale systems, for more efficient and sustainable energy extraction.

04 OIL SHALES AND TAR SANDS↗

DOE OSTI2021

National Alliance for Water Innovation (NAWI) Power Sector Technology Roadmap 2021

The National Alliance for Water Innovation (NAWI) is a research consortium formed to accelerate transformative research in desalination and treatment to lower the cost and energy required to produce clean water from nontraditional water sources and realize a circular water economy. NAWI’s goal is to enable the manufacturing of energy-efficient desalination technologies in the United States at a lower cost with the same (or higher) quality and reduced environmental impact for 90 percent of nontraditional water sources within the next 10 years. The nontraditional source waters of interest include brackish water; seawater; produced and extracted water; power, mining, industrial, municipal, and agricultural waste waters. When these desalination and treatment technologies are fully developed and utilized, they will be able to contribute to the water needs for many existing end-use sectors. NAWI has identified five end-use sectors that are critical to the U.S. economy for further exploration: Power, Resource Extraction, Industry, Municipal, and Agriculture (PRIMA). This Power Sector roadmap aims to advance desalination and treatment of nontraditional source waters for beneficial use in public water supplies by identifying research and development (R&D) opportunities that help overcome existing treatment challenges. Under NAWI’s vision, the transition from a linear to a circular water economy with nontraditional source waters will be achieved by advancing desalination and reuse technologies in six key areas: Autonomous operations, Precision separations, Resilient treatment and transport, Intensified brine management, Modular membrane systems, and Electrified treatment systems, collectively known as the A-PRIME areas. Technological advances in these different areas will enable nontraditional source waters to achieve pipe parity with traditional supplies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

National Alliance for Water Innovation (NAWI) Agriculture Sector Technology Roadmap 2021

The National Alliance for Water Innovation (NAWI) is a research consortium formed to accelerate transformative research in desalination and treatment to lower the cost and energy required to produce clean water from nontraditional water sources and realize a circular water economy. NAWI's goal is to enable the manufacturing of energy-efficient desalination technologies in the United States at a lower cost with the same (or higher) quality and reduced environmental impact for 90 percent of nontraditional water sources within the next 10 years. The nontraditional source waters of interest include brackish water; seawater; produced and extracted water; power, mining, industrial, municipal, and agricultural waste waters. When these desalination and treatment technologies are fully developed and utilized, they will be able to contribute to the water needs for many existing end-use sectors. NAWI has identified five end-use sectors that are critical to the U.S. economy for further exploration: Power, Resource Extraction, Industry, Municipal, and Agriculture (PRIMA). This Agriculture Sector roadmap aims to advance desalination and treatment of nontraditional source waters for beneficial use in public water supplies by identifying research and development (R&D) opportunities that help overcome existing treatment challenges. Under NAWI's vision, the transition from a linear to a circular water economy with nontraditional source waters will be achieved by advancing desalination and reuse technologies in six key areas: Autonomous operations, Precision separations, Resilient treatment and transport, Intensified brine management, Modular membrane systems, and Electrified treatment systems, collectively known as the A-PRIME areas. Technological advances in these different areas will enable nontraditional source waters to achieve pipe parity with traditional supplies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

National Alliance for Water Innovation (NAWI) Municipal Sector Technology Roadmap 2021

The National Alliance for Water Innovation (NAWI) is a research consortium formed to accelerate transformative research in desalination and treatment to lower the cost and energy required to produce clean water from nontraditional water sources and realize a circular water economy. NAWI's goal is to enable the manufacturing of energy-efficient desalination technologies in the United States at a lower cost with the same (or higher) quality and reduced environmental impact for 90 percent of nontraditional water sources within the next 10 years. The nontraditional source waters of interest include brackish water; seawater; produced and extracted water; power, mining, industrial, municipal, and agricultural waste waters. When these desalination and treatment technologies are fully developed and utilized, they will be able to contribute to the water needs for many existing end-use sectors. NAWI has identified five end-use sectors that are critical to the U.S. economy for further exploration: Power, Resource Extraction, Industry, Municipal, and Agriculture (PRIMA). This Municipal Sector roadmap aims to advance desalination and treatment of nontraditional source waters for beneficial use in public water supplies by identifying research and development (R&D) opportunities that help overcome existing treatment challenges. Under NAWI's vision, the transition from a linear to a circular water economy with nontraditional source waters will be achieved by advancing desalination and reuse technologies in six key areas: Autonomous operations, Precision separations, Resilient treatment and transport, Intensified brine management, Modular membrane systems, and Electrified treatment systems, collectively known as the A-PRIME areas. Technological advances in these different areas will enable nontraditional source waters to achieve pipe parity with traditional supplies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗