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DOE OSTI2025

LinkML: an open data modeling framework

Background Scientific research relies on well-structured, standardized data; however, much of it is stored in formats such as free-text lab notebooks, nonstandardized spreadsheets, or data repositories. This lack of structure challenges interoperability, making data integration, validation, and reuse difficult. Findings LinkML (Linked Data Modeling Language) is an open framework that simplifies the process of authoring, validating, and sharing data. LinkML can describe a range of data structures, from flat, list-based models to complex, interrelated, and normalized models that utilize polymorphism and compound inheritance. It offers an approachable syntax that is not tied to any one technical architecture and can be integrated seamlessly with many existing frameworks. The LinkML syntax provides a standard way to describe schemas, classes, and relationships, allowing modelers to build well-defined, stable, and optionally ontology-aligned data structures. Once defined, LinkML schemas may be imported into other LinkML schemas. These key features make LinkML an accessible platform for interdisciplinary collaboration and a reliable way to define and share data semantics. Conclusions LinkML helps reduce heterogeneity, complexity, and the proliferation of single-use data models while simultaneously enabling compliance with FAIR (Findable, Accessible, Interoperable, and Reusable) data standards. LinkML has seen increasing adoption in various fields, including biology, chemistry, biomedicine, microbiome research, finance, electrical engineering, transportation, and commercial software development. In short, LinkML makes implicit models explicitly computable and allows data to be standardized at their origin. LinkML documentation and code are available at https://linkml.io/.

AI-ready data↗

DOE OSTI2020

Studies of surface adsorbate electronic structure and femtochemistry at the fundamental length and time scales. Final report

The electronic structure and ultrafast (10-15 s-femtosecond timescale) electron dynamics were investigated for clean and atom/molecule covered metal surfaces. The studies were performed by scanning tunneling microscopy (STM) to measure the structure of adsorbed atoms and molecules on metal surfaces, and to investigate their electronic properties. The electronic structure of the observed molecular networks was calculated by electronic structure theory in collaboration with Prof. Jin Zhao, who is a long-time collaborator, a Professor at the University of Science and Technology of China, and holds an Adjunct Professorship at the University of Pittsburgh. We also investigated the electronic properties of C60 molecules when they are templated by corrugated black phosphorous surfaces. We found unexpected charge delocalization that is enabled by the templating. This research was done in collaboration with Professor Min Feng at the Wuhan University, and who also holds an Adjunct Professorship at the University of Pittsburgh. Moreover, the electronic structure and electron dynamics in metal surfaces were investigated by time-resolved photoemission electron spectroscopy. The focus of ultrafast spectroscopy has been on the plasmonic response of silver surfaces. One direction has been to develop multidimensional (energy, momentum, and time) photoelectron spectroscopy of the coherent response of solid surfaces. This method was applied to study the collective electron excitations known generally as plasmons, which screen optical fields from penetration into metals. Although this collective response has been known for more than 60 years and is used extensively to deposit optical energy into metals, how this happens is poorly known. We investigated the plasmonic response of silver at the point where the dielectric response passes through zero and bulk plasmon is excited by light. We discovered that the plasmon excitation decays by exciting electrons from the Fermi level of a metal, which is contrary to what is believed in the plasmonic science community. This research has been performed in collaboration with Dr. Marcel Reutzel, who was a postdoctoral fellow working on this research at the University of Pittsburgh, and now has a faculty position at the University of Göttingen in Germany. Prof. Branko Gumhalter from the Institute of Physics in Zagreb contributed on the theory of plasmonic decay processes. Furthermore, we investigated the Floquet engineering of electronic bands in metals leading to multiphoton photoemission and above threshold photoemission. Finally, we demonstrated that it is possible to change the electronic structure of metals by application of optical fields. Our studies indicated that this happens on subfemtosecond time scale and could potentially be used in ultrafast information processing and quantum computation. Related document information

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

PhILMs: Collaboratory on Mathematics and Physics-Informed Learning Machines for Multiscale and Multiphysics Problems

The landscape of computational science and engineering is continually evolving, with the challenge of high-dimensional regression problems standing as a significant hurdle in numerous scientific endeavors. Addressing this challenge, our research, funded by this award, has led to the development of an innovative computational framework known as Probabilistic Partition of Unity Networks (PPOU-Nets). This initiative represents a collaborative effort to harness the potential of mathematics and physics-informed machine learning in tackling multiscale and multiphysics problems prevalent in high-dimensional spaces. Through this work, we have proposed a novel methodology that seamlessly integrates adaptive dimensionality reduction and a mixture of experts model, thereby facilitating a more efficient and accurate approximation of complex functions. This research effort has not only advanced the state of computational science but also opened new avenues for exploration in quantum computing and beyond. This report outlines the motivation, methodology, key findings, and implications of our work, underscoring our contributions to the broader scientific community and the potential pathways for future research.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Impact of Paint Color on Rest Period Climate Control Loads in Long-Haul Trucks: Preprint

Cab climate conditioning is one of the primary reasons for operating the main engine in a long-haul truck during driver rest periods. In the United States, sleeper cab trucks use approximately 667 million gallons of fuel annually for rest period idling. The U.S. Department of Energy's National Renewable Energy Laboratory's (NREL) CoolCab Project works closely with industry to design efficient thermal management systems for long-haul trucks that minimize engine idling and fuel use while maintaining occupant comfort. Heat transfer to the vehicle interior from opaque exterior surfaces is one of the major heat pathways that contribute to air conditioning loads during long-haul truck daytime rest period idling. To quantify the impact of paint color and the opportunity for advanced paints, NREL collaborated with Volvo Group North America, PPG Industries, and Dometic Environmental Corporation. Initial screening simulations using CoolCalc, NREL's rapid HVAC load estimation tool, showed promising air-conditioning load reductions due to paint color selection. Tests conducted at NREL's Vehicle Testing and Integration Facility using long-haul truck cab sections, 'test bucks,' showed a 31.1% of maximum possible reduction in rise over ambient temperature and a 20.8% reduction in daily electric air conditioning energy use by switching from black to white paint. Additionally, changing from blue to an advanced color-matched solar reflective blue paint resulted in a 7.3% reduction in daily electric air conditioning energy use for weather conditions tested in Colorado. National-level modeling results using weather data from major U.S. cities indicated that the increase in heating loads due to lighter paint colors is much smaller than the reduction in cooling loads.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2024

THERMAL STRUCTURAL AND SHOCK EVENT EVALUATIONS OF THE FUELING PELLET INJECTION SYSTEM FOR ITER

The US is among seven partner nations in a collaborative effort to design, build, and demonstrate fusion’s ability to be a large-scale carbon free energy source. Each country has its own Domestic Agencies (DA) that contribute directly to the ITER project. US ITER, which is a DOE Office of Science project managed by Oak Ridge National Laboratory, is developing world class engineering solutions to the design, construction, and assembly of the burning plasma experiment that can demonstrate the scientific and technological feasibility of fusion. US ITER’s scope includes completing the preliminary and final design, qualifying materials and processes for manufacture and testing, executing manufacturing, and delivering the Fueling Pellet Injection System (FPIS) to the ITER site for assembly. The US-ITER FPIS system is designed to inject cryogenically frozen pellets of deuterium-tritium (D-T) into the plasma. The FPIS has two main functions: 1. Provide a steady supply of deuterium and tritium fuel, 2. Mitigating the impact of edge localized modes on the plasma facing components. The FPIS will have the capability to reside in three port cells within a tritium second barrier containment cask. Each pellet cask contains three flight tubes linking with penetrations on the torus cryopump housing and vacuum vessel (VV): two for the magnetic high field side (HFS) pellet injection and one for the magnetic low field side (LFS) pellet injection. This paper presents results of the thermal-structural analyses of the FPIS flight tube structural components when subjected to various loads such as electromagnetic (EM) loads, nuclear heating, seismic, and operational, and dynamic shock events. The resulting temperatures and stresses under combined conditions have been found to satisfy the design criteria to ensure safe and reliable operation of the FPIS flight tubes within the vacuum vessel.

Martinez, Oscar↗

DOE OSTI2025

Development of Engine Valve Materials for Next Generation Higher Efficiency Engines

The growing demand to increase the performance and efficiency of light-, medium-, and heavy-duty engines continues to drive increases in combustion intensities and cylinder pressures, which result in higher exhaust gas temperatures. Thus, there is a critical need for new materials that can meet the performance and cost targets for components such as exhaust valves which are exposed to these higher exhaust gas temperatures. Oak Ridge National Laboratory (ORNL) has developed several lower-cost, high-strength alloys that have the potential to be adopted into intake and/or exhaust valves in the next generation, high-efficiency engines and other high temperature applications. These alloys are covered by two issued patents: 1. G. Muralidharan, U. S. Patent No. 9,605,565 B2, “Low-cost Fe--Ni--Cr alloys for high temperature valve applications,” March 28, 2017. 2. G. Muralidharan, U. S. Patent 9,752, 468 B2, “Low-Cost, High-Strength Fe-Ni-Cr Alloys for High Temperature Exhaust Valve Applications, Issued Sep. 5, 2017. The overall scope of this CRADA project was for Oak Ridge National Laboratory to collaborate with Tenneco Powertrain to: 1) better define the properties required for intake and/or exhaust valves for next generation vehicles, 2) fabricate industrial scale heats of alloys down-selected from existing patents, 3) generate critical high temperature property data that will help evaluate the suitability of these new alloys for high temperature intake and/or exhaust valves, and finally to 4) fabricate and evaluate the performance of prototype intake/and or exhaust valves.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2013

Integration of Uncertainty Quantification Tool (LANL12-RS-012J)

The purpose of this project was to implement a nonlinear uncertainty quantification algorithm into the Los Alamos National Laboratory (LANL) inverse analysis code INVERSE. This project is a collaboration with Oak Ridge National Laboratory (ORNL), which was the lead laboratory; their part is project ORNL12-RS-012L. This document, LANL’s deliverable for FY13, is a summary of the testing that we did.

42 ENGINEERING↗

DOE OSTI2019

Development and Operation of a High Throughput Computer Hard Disk Drive Recycling Enterprise (CRADA NFE-16-05989)

The aim of this collaborative effort is to develop, construct and operate a high throughput computer hard disc drive (HDD) recycling system. Research conducted as part of the Critical Materials Institute (CMI), a Department of Energy (DOE) Energy Innovation Hub, has revealed the economic rationale and the necessary technology for a potentially viable HDD recycling enterprise. Moreover, the very notion of CMI is the development of replacement sources of rare earth critical materials that enable the U.S. to become less dependent on single source supplies. Focused on end-of-life (EOL) consumer products containing rare earth permanent magnets, this cooperative endeavor will develop, construct and operate a highly automated recycling process. Demonstrating economically viable recycling of high value products is largely an untapped resource in the U.S. Recycling HDDs to recover rare earth magnets and other valuable materials (e.g. aluminum, steel, printed circuit boards, copper, etc.) presents a new opportunity to satisfy U.S. demand for highly desirable commodities. The goal of this cooperative research and development agreement (CRADA) project is to create a commercial HDD recycling enterprise that changes the landscape of rare earth magnet material and magnet availability for U.S. manufacturers. Underpinning this primary goal is the development and demonstration of an economic HDD recycling process that provides a significant and alternative supply of rare earth magnets that is not dependent upon foreign sourcing. Oak Ridge National Laboratory (ORNL) has researched the technology options and down selected specific sub-process technologies based upon throughput and economic potential. The participant, however, brings significant process design, development and operational experience that may result in process improvement or optimization strategies that will be explored in collaboration with the contractor. The final outcome of this CRADA is a system/process for recycling large quantities of HDDs. The technology is available for commercial scale-up.

42 ENGINEERING↗

DOE OSTI2022

Abstract for CRADA between NETL and MetroLaser, Inc. (AGMT-1202)

NETL and MetroLaser, Inc. (MetroLaser) will collaborate on the commercialization design and validation of a split laser system, useful for sensing and measurement applications relevant to fossil energy and carbon management in subsurface environments relevant to carbon sequestration.

42 ENGINEERING↗

DOE OSTI2023

Abstract for CRADA between NETL and MetroLaser, Inc. (AGMT-1363)

42 ENGINEERING↗

DOE OSTI2024

Intelligent Manufacturing for Extreme Environments Conference Proceedings

The Intelligent Manufacturing for Extreme Environments (IMEE) workshop was held at the Center for Advanced Energy Studies (CAES) in Idaho Falls, Idaho, May 2–3, 2023, in support of the United States (U.S.) National Science Foundation (NSF) Established Program to Stimulate Competitive Research: Workshop Opportunities (EPSCoR-WO) program. This workshop featured keynote speakers, panels, and breakout sessions with 58 participants. Nuclear reactors need to operate under extreme service conditions, such as high temperatures, corrosive environments, and high-radiation doses. Hence, reactor components must be able to withstand those conditions. The participants envision a future where on demand manufacture of components for small modular reactors (SMRs), microreactors, and other advanced reactor designs are possible. In this future, regulatory bodies accept validated manufacturing processes and standardized feedstocks, thus eliminating the need for individual component testing. However, the necessary technologies and regulatory policies needed for this future do not exist today. Successful innovation would revolutionize the nuclear power sector, enable fast commercial development, create economic opportunities in the U.S., reduce the carbon footprint and associated risks, and promote a skilled and highly competitive workforce. The objective of the workshop was to convene world-class experts, researchers, educators, and students to identify gaps and envision solutions for five interrelated challenges for intelligent manufacturing in extreme environments. The key outcomes of the conference were: (1) to take the opportunity for researchers and educators to network and form collaborations; and (2) to produce a full report to inform policy-makers, industry, and the academic community of various challenges and opportunities in the nuclear energy sector.

36 MATERIALS SCIENCE↗

DOE OSTI2014

TU-C-BRF-01: Innovation in Medical Physics and Engineering

We seek to heighten the awareness of the role of research and innovation that leads to clinical advances in the field of medical physics and engineering. Marie Curie (discovery and use of radium) and Harold Johns (Co-60 tele-therapy) in radiotherapy, and pioneers in imaging (Allan Cormack and Godfrey Hounsfield for the CT and Paul Lauterbur, Peter Mansfield for MRI, etc.) were scientists often struggling against great odds. Examples of more recent innovations that are clearly benefitting our patients include IMRT, Image Guided Radiation Therapy and Surgery, Particle Therapy, Quantitative imaging, amongst others.We would also like to highlight the fact that not all of the discovery and engineering that we benefit from in today’s world, was performed at research institutions alone. Rather, companies often tread new ground at financial and reputational risk. Indeed the strength of the private sector is needed in order to bring about new advances to our practice. The keys to long term success in research and development may very well include more public and private research spending. But, when more investigators are funded, we also need to recognize that there needs to be a willingness on the part of the funding institutions, academic centers and investigators to risk failure for the greater potential achievements in innovation and research. The speakers will provide examples and insight into the fields of innovation and research in medical physics from their own first hand experiences. Learning Objectives: To obtain an understanding of the importance of research and development towards advances in physics in medicine. To raise awareness of the role of interdisciplinary collaborations in translational research and innovation. To highlight the importance of entrepreneurships and industrial-institutional research partnerships in fostering new ideas and their commercial success. To recognize and account for the risk of failure for the greater potential achievements in innovation and research.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Standardized nomenclature for photovoltaic connectors

Photovoltaic (PV) systems rely on discrete connectors for the efficient and safe flow of power from module to module and from strings to combiner boxes and inverters. Despite their functional importance, no common nomenclature for PV connectors currently exists, resulting in confusion and miscommunication. Misunderstood terms like "MC4 compatible", "cross-mating", "intermating", "female", and "male" can lead to installation and maintenance errors and compromise system reliability. We believe a standardized terminology will reduce confusion, help support installation best practices, aid in maintenance and repair, inform next-generation designs, and provide a technical basis for improved codes and standards. To that end, we are proposing a standardized glossary for 4 mm PV connectors (the most common type of connector used in PV applications) based on, and validated by, a Sandia National Laboratories' investigation that included the following sources: 1) a comprehensive review of official documents from 20 connector manufacturers, including schematics, datasheets, installation manuals, and catalogs, as well as relevant patents; 2) two rounds of surveys distributed to stakeholders, including connector manufacturers, engineers, asset owners, test labs, and researchers; and 3) visual examination of 25 different models of 4 mm single-pole DC PV connectors to document variations in design and functionality. This work provides a foundation for establishing a clear and consistent terminology for PV connectors that will in turn enable progress toward greater reliability and collaboration across the industry.

14 SOLAR ENERGY↗

DOE OSTI2023

Progress toward Accelogic compression in ROOT

For the last 7 years, Accelogic pioneered and perfected a radically new theory of numerical computing codenamed “Compressive Computing”, which has an extremely profound impact on real-world computer science [1]. At the core of this new theory is the discovery of one of its fundamental theorems which states that, under very general conditions, the vast majority (typically between 70% and 80%) of the bits used in modern large-scale numerical computations are absolutely irrelevant for the accuracy of the end result. This theory of Compressive Computing provides mechanisms able to identify (with high intelligence and surgical accuracy) the number of bits (i.e., the precision) that can be used to represent numbers without affecting the substance of the end results, as they are computed and vary in real time. The bottom-line outcome will be to provide state-of-the-art compression algorithms --and accompanying software libraries-- able to surpass the performance of the compression engines currently available in the ROOT [7] framework. The resulting technology has the capability to enable substantial economic and operational gains (including speedup) for High Energy and Nuclear Physics data storage/analysis. In our initial studies, a factor of nearly x4 (3.9) compression was achieved with RHIC/STAR data where ROOT compression managed only x1.4 [6].As a collaboration of experimental scientists, private industry, and the ROOT Team, our aim is to capitalize on the substantial success delivered by the initial effort and produce a robust technology properly packaged as an open-source tool that could be used by virtually every experiment around the world as means for improving data management and accessibility.In this contribution, we will present our efforts integrating our concepts of “functionally lossless compression” within the ROOT framework implementation, with the purpose of producing a basic solution readily integrated into HENP applications. We will also present our progress applying this compression through realistic examples of analysis from both the STAR and CMS experiments.

Canal, Ph.↗

DOE OSTI2012

Polar Drive Ignition Campaign: Conceptual Design

The Laboratory for Laser Energetics (LLE) at the University of Rochester is proposing a collaborative effort with Lawrence Livermore National Laboratory (LLNL), Los Alamos National Laboratories (LANL), the Naval Research Laboratory (NRL), and General Atomics (GA) with the goal of developing a cryogenic polar drive (PD) ignition platform on the National Ignition Facility (NIF). The scope of this proposed project requires close discourse among theorists, experimentalists, and laser and system engineers. This document describes how this proposed project can be broken into a series of parallel independent activities that, if implemented, could deliver this goal in the 2017 timeframe. This Conceptual Design document is arranged into two sections: mission need and design requirements. Design requirements are divided into four subsystems: (1) A point design that details the necessary target specifications and laser pulse requirements; (2) The beam smoothing subsystem that describes the MultiFM 1D smoothing by spectral dispersion (SSD); (3) New optical elements that include continuous phase plates (CPP's) and distributed polarization rotators (DPR's); and (4) The cryogenic target handling and insertion subsystem, which includes the design, fabrication, testing, and deployment of a dedicated PD ignition target insertion cryostat (PD-ITIC). This document includes appendices covering: the primary criteria and functional requirements, the system design requirements, the work breakdown structure, the target point design, the experimental implementation plan, the theoretical unknowns and technical implementation risks, the estimated cost and schedule, the development plan for the DPR's, the development plan for MultiFM 1D SSD, and a list of acronym definitions. While work on the facility modifications required for PD ignition has been in progress for some time, some of the technical details required to define the specific modifications for a Conceptual Design Review (CDR) remain to be defined. In all cases, the facility modifications represent functional changes to existing systems or capabilities. The bulk of the scope yet to be identified is associated with the DPR's and MultiFM beam smoothing. Detailed development plans for these two subsystems are provided in Appendices H and I; additional discussion of subsystem requirements based on the physics of PD ignition is given in Section 3. Accordingly, LLE will work closely with LLNL to develop detailed conceptual designs for the PD-specific facility modifications, including assessments of the operational impact of implementation (e.g., changing optics for direct rather than indirect-drive illumination and swapping from a hohlraum-based ITIC to one that supports PD). Furthermore, the experimental implementation plan represents the current best understanding of the experimental campaigns required to achieve PD ignition. This plan will evolve based on the lessons learned from the National Ignition Campaign (NIC) and ongoing indirect-drive ignition experiments. The plan does not take the operational realities of the PD configuration into account; configuration planning for the proposed PD experiments is beyond the scope of this document.

42 ENGINEERING↗

DOE OSTI2012

Computational mechanics research and support for aerodynamics and hydraulics at TFHRC

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne's Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. The analysis methods employ well benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focus of the project are wind and water effects on bridges - superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events - and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of flow through culverts to improve design allowing for fish passage, modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, CFD analysis of the operation of the wind tunnel in the TFHRC wind engineering laboratory. This quarterly report documents technical progress on the project tasks for the period of January through March 2012.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Computational Mechanics Research and Support for Aerodynamics and Hydraulics at TFHRC, Year 2 Quarter 4 Progress Report

The computational fluid dynamics (CFD) and computational structural mechanics (CSM) focus areas at Argonne’s Transportation Research and Analysis Computing Center (TRACC) initiated a project to support and compliment the experimental programs at the Turner-Fairbank Highway Research Center (TFHRC) with high performance computing based analysis capabilities in August 2010. The project was established with a new interagency agreement between the Department of Energy and the Department of Transportation to provide collaborative research, development, and benchmarking of advanced three-dimensional computational mechanics analysis methods to the aerodynamics and hydraulics laboratories at TFHRC for a period of five years, beginning in October 2010. The analysis methods employ well benchmarked and supported commercial computational mechanics software. Computational mechanics encompasses the areas of Computational Fluid Dynamics (CFD), Computational Wind Engineering (CWE), Computational Structural Mechanics (CSM), and Computational Multiphysics Mechanics (CMM) applied in Fluid-Structure Interaction (FSI) problems. The major areas of focus of the project are wind and water effects on bridges — superstructure, deck, cables, and substructure (including soil), primarily during storms and flood events — and the risks that these loads pose to structural failure. For flood events at bridges, another major focus of the work is assessment of the risk to bridges caused by scour of stream and riverbed material away from the foundations of a bridge. Other areas of current research include modeling of the salt spray transport into bridge girders to address suitability of using weathering steel in bridges, CFD analysis of the operation of the wind tunnel in the TFHRC wind engineering laboratory, and coupling of CFD and CSM software to solve fluid structure interaction problems, primarily analysis of bridge cables in wind. This quarterly report documents technical progress on the project tasks for the period of July through September 2012.

42 ENGINEERING↗

DOE OSTI2012

Computational mechanics research and support for aerodynamics and hydraulics at TFHRC, year 2 quarter 3 progress report

Lottes, S. A.↗