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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 361 records · Page 20

Maturation of Rhodobacter capsulatus Multicopper Oxidase CutO Depends on the CopA Copper Efflux Pathway and Requires the cutF Product (Final Report)

The goal is to achieve a comprehensive understanding of the nature, mechanism of function and biogenesis of c-type cytochromes and their oligomeric complexes. These cytochrome are ubiquitous heme proteins that are required for cellular bioenergetics, including photosynthesis (Ps) and respiration (Res), which are central to chemical energy (ATP) production by oxidative- and photophosphorylation. We contribute to the molecular characterization of individual and membrane-integral cytochromes as parts of Ps and Res electron transport (ET) pathways, using the facultative phototrophic bacteria of as excellent models for multidisciplinary investigations. Supported by this grant we discovered novel membrane-bound cytochromes and cyts c complexes that are important for Ps- and Res-ET. We worked out their biogenesis including maturation (covalent heme addition) and assembly of mature subunits into complexes. These involve fundamental process found virtually in all organisms and are fundamental processes with major significance to the “Photosynthetic Systems” program of DOE-BES, because the cytochromes are integral components of natural energy production systems. Elucidation of basic principles, and the knowledge gained by their study greatly impact on our ability to design, engineer, and create new natural, bio-hybrid, bio-inspired and artificial systems to better capture light, transduce and store its energy with improved efficacy and are of broad significance.

14 SOLAR ENERGY↗

Physical Sciences Vistas: Perspectives on Simultaneous Excellence (Issue 1, 2023)

The issue begins with an article highlighting Physics Division’s involvement in diagnostic development that led to the measurement of ignition at the National Ignition Facility at Lawrence Livermore National Laboratory. Subsequent articles transition to some of the materials development occurring in Sigma, Materials Science and Technology, and Materials Physics and Applications divisions. This is inclusive of the development of next generation moderator materials as an enabling technology of small modular reactors. These materials will most likely be qualified at a facility at Idaho National Laboratory. The issue also highlights development of novel, additively manufactured foams for next generation weapons. This work is being done in close collaboration with the Kansas City National Security Campus to enable transition of materials development to production in a more agile way. Finally, an article describes Accelerator Operations and Technology Division’s hard work to replace the legacy remote instrumentation and control equipment at the Los Alamos Neutron Science Center (LANSCE) with a modern control system. The story discusses how that engineering success will lead to improved sustainability of the beam during operation and thus a better experience for all of our collaborators and partners in the LANSCE user program.

36 MATERIALS SCIENCE↗

Institute for Sustained Performance, Energy, and Resilience (SuPER)

The University of Tennessee (UTK) and University of Texas at El Paso (UTEP) partnership supported the three main thrusts of the SUPER project---performance, energy, and resilience. The UTK-UTEP effort thus helped advance the main goal of SUPER, which was to ensure that DOE's computational scientists can successfully exploit the emerging generation of high performance computing (HPC) systems. This goal is being met by providing application scientists with strategies and tools to productively maximize performance, conserve energy, and attain resilience. The primary vehicle through which UTK provided performance measurement support to SUPER and the larger HPC community is the Performance Application Programming Interface (PAPI). PAPI is an ongoing project that provides a consistent interface and methodology for collecting hardware performance information from various hardware and software components, including most major CPUs, GPUs and accelerators, interconnects, I/O systems, and power interfaces, as well as virtual cloud environments. The PAPI software is widely used for performance modeling of scientific and engineering applications---for example, the HOMME (High Order Methods Modeling Environment) climate code, and the GAMESS and NWChem computational chemistry codes---on DOE supercomputers. PAPI is widely deployed as middleware for use by higher-level profiling, tracing, and sampling tools (e.g., CrayPat, HPCToolkit, Scalasca, Score-P, TAU, Vampir, PerfExpert), making it the de facto standard for hardware counter analysis. PAPI has established itself as fundamental software infrastructure in every application domain (spanning academia, government, and industry), where improving performance can be mission critical. Ultimately, as more application scientists migrate their applications to HPC platforms, they will benefit from the extended capabilities this grant brought to PAPI to analyze and optimize performance in these environments, whether they use PAPI directly, or via third-party performance tools. Capabilities added to PAPI through this grant include support for new architectures such as the lastest GPU and Xeon Phi accelerators, and advanced power measurement and management features. Another important topic for the UTK team was providing support for a rich ecosystem of different fault management strategies in the context of parallel computing. Our long term efforts have been oriented toward proposing flexible strategies and providing building boxes that application developers can use to build the most efficient fault management technique for their application. These efforts span across the entire software spectrum, from theoretical models of existing strategies to easily assess their performance, to algorithmic modifications to take advantage of specific mathematical properties for data redundancy and to extensions to widely used programming paradigms to empower the application developers to deal with all types of faults. We have also continued our tight collaborations with users to help them adopt these technologies to ensure their application always deliver meaningful scientific data. Large supercomputer systems are becoming more and more power and energy constrained, and future systems and applications running on them will need to be optimized to run under power caps and/or minimize energy consumption. The UTEP team contributed to the SUPER energy thrust by developing power modeling methodologies and investigating power management strategies. Scalability modeling results showed that some applications can scale better with respect to an increasing power budget than with respect to only the number of processors. Power management, in particular shifting power to processors on the critical path of an application execution, can reduce perturbation due to system noise and other sources of runtime variability, which are growing problems on large-scale power-constrained computer systems.

42 ENGINEERING↗

Minimizing Error Potential Using Computer Applications - 18498

Many Savannah River Site (SRS) liquid waste facility operations depend upon repetitive engineering calculations and operator actions. Although these calculations and actions are formalized in technical reports and paper procedures, they can still be vulnerable to data entry errors, calculation errors, equipment alignment errors, and occasional changes caused by different people performing these activities. Savannah River Remediation (SRR) is using computer automation to reduce these error precursors by standardizing repetitive calculations and by performing plant alignment checks for repetitive operation processes. Data entry can be automated, calculation methodologies can be standardized, and computers can check to see that predefined plant conditions exist before equipment operation. In addition to improving quality, the time required for these activities to generate technical reports, to perform independent reviews, and to perform equipment alignment checks can be significantly reduced. In the case of operator-performed calculations, error precursors involve distractions that can occur over a multi-page paper procedure, confusing displays and controls from equipment, mathematical errors, complacency, and unfamiliarity with the procedure among many others. Repetitive engineering calculations suffer from similar error precursors and are often compounded by high workloads, lack of proficiency, lack of standard methodology, mental shortcuts, and biases. Web-based computer applications can eliminate many of these precursors through standardization. Calculation methods are fixed, inputs are fixed, and computer checks can highlight potentially wrong inputs and outputs. Automated calculations are performed almost instantaneously once input is provided. Operators and engineers can spend more time focusing on the results than on the process to achieve the results. Similarly, when operators use repetitive procedures involving equipment manipulation, the same error precursors apply. Automated operation sequences and equipment checks can be programmed into the distributed control system to provide standard operating processes that reduce and eliminate error precursors. This paper describes how SRR incorporates Human Performance Improvement (HPI) principles when automating calculations and operation processes. Computer applications will be reviewed in detail, highlighting the software development life-cycle that includes requirements gathering, prototyping, design, development, testing, and implementation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Inverse Thermodynamics: Designing Interactions for Targeted Phase Behavior

The traditional goal of inverse self-assembly is to design interactions that drive particles toward a desired target structure. However, achieving successful self-assembly also requires tuning the thermodynamic conditions under which the structure is stable. In this work, we extend the inverse design paradigm to explicitly address this challenge by developing a framework for inverse thermodynamics, i.e., the design of interaction potentials that realize specific thermodynamic behavior. As a step in this direction, using patchy particle mixtures as a model system, we demonstrate how precise control over both bonding topology and bond energetics enables the programming of targeted phase behavior. In particular, we establish design principles for azeotropic demixing and show how to create mixtures that exhibit azeotropy at any prescribed composition. Our predictions are validated through Gibbs-ensemble simulations [Panagiotopoulos, Mol. Phys. 1987, 61, 813−826]. These results highlight the necessity of coupling structural design with thermodynamic engineering, and provide a blueprint for controlling complex phase behavior in multicomponent systems.

Azeotropes↗

Q-IRIS: The Evolution of the IRIS Task-Based Runtime to Enable Classical-Quantum Workflows

Extreme heterogeneity in emerging HPC systems are starting to include quantum accelerators, motivating runtimes that can coordinate between classical and quantum workloads. We present a proof-of-concept hybrid execution framework integrating the IRIS asynchronous task-based runtime with the XACC quantum programming framework via the Quantum Intermediate Representation Execution Engine (QIR-EE). IRIS orchestrates multiple programs written in the quantum intermediate representation (QIR) across heterogeneous backends (including multiple quantum simulators), enabling concurrent execution of classical and quantum tasks. Although not a performance study, we report measurable outcomes through the successful asynchronous scheduling and execution of multiple quantum workloads. To illustrate practical runtime implications, we decompose a four-qubit circuit into smaller subcircuits through a process known as quantum circuit cutting, reducing per-task quantum simulation load and demonstrating how task granularity can improve simulator throughput and reduce queueing behavior -- effects directly relevant to early quantum hardware environments. We conclude by outlining key challenges for scaling hybrid runtimes, including coordinated scheduling, classical-quantum interaction management, and support for diverse backend resources in heterogeneous systems.

Miniskar, Narasinga Rao [ORNL] (ORCID:000000018259↗

Engineering Computational Practices (Rev. 1)

This manual will attempt to motivate the use of an automated build system for the purposes of computational science and engineering. As part of this motivation, the surrounding computational practices of version control, documen tation, compute environment management, and regression testing will also be addressed as applied to the practice of computational engineering. Specifically, this manual intends to motivate the adoption of these traditional software engineering practices for use in research and production engineering simulation projects. This manual is not the first such effort in the greater scientific computing community. In fact, the authors relied heavily on the lesson plans of the Software Carpentry, established to teach computing skills to researchers in 1998. As the intention for this manual is to lay out fundamental practices of engineering computing, it will not attempt to fully teach the underlying concepts and will instead reference the well designed lesson plans of the Software Carpentry. Where possible, this manual will explain to general computing practices and concepts and limit discussion of specific software implementations to examples or vehicles for practice in concrete application. The specific software taught by the Software Carpentry curriculum is an excellent starting point to learn the core concepts of computational engi neering. However, the authors have found that applications to engineering simulation and analysis require translation of these software development concepts into the language and workflows of computational engineers. Adopting these computational tools may require engineers to re-imagine their workflows in some combination of traditional engineer ing and software concepts. It has also been necessary to extend existing software build systems for engineering practices beyond the simple wrap ping of engineering software execution. Where necessary, examples of specific software and their method of extension to engineering simulations will be given, with reference to the User Manual for recommended practical use. Where this manual relies on specific implementation examples, it should be understood that the practicing engineer may find that different software is more amenable to their specific work. It is always the overall collection of computational practices is more important than any specific software implementation. The ability to recognize which concepts are implemented by a software package will make a practicing engineer agile to changing project needs, computing resources, numeric solvers, programming languages, and even available funding.

42 ENGINEERING↗

Launch Accident Sequence Evaluation Program

SAND2024-09978O The Launch Accident Sequence Evaluation Program is used to calculate the source term for the consequence analysis involving a launch vehicle accident with a space nuclear system. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Kalinich, Donald↗

Description and Use of SCALE Sampler Parametric Capability for Engineering Analysis and Optimization

The Sampler sequence was introduced into the SCALE nuclear modeling and simulation suite in SCALE 6.2 to perform uncertainty quantification via random sampling of nuclear data, material number densities, and dimensions. Sampler was expanded with the introduction of a parametric capability in SCALE 6.2.2. This paper discusses input for the Sampler parametric sequence and presents two case studies of analyses performed using the sequence. These case studies include preconceptual design of a package for transporting high assay low-enriched uranium (HALEU) oxide and scoping calculations to support subcritical limit development for a future update of the ANSI/ANS-8.1 (ANS-8.1) standard. The parametric capability within Sampler provides many benefits to analysts. For instance, parametric sweeps are frequently used to identify optimum parameter values as part of safety analysis or system design, but such sweeps can require substantial engineering time or may rely on custom-written scripts or scripts such as Write One, Run Many (or WORM) developed outside of any software quality assurance program. With the parametric capabilities in Sampler, however, a large number of inputs can be generated automatically without recourse to scripting by individual analysts. The parametric capability can also be used in lieu of the CSAS5S search sequence to identify optimum parameters more simply with straightforward inputs and outputs. Sampler can also be used to calculate input parameters from engineering specifications. For example, diameters can be converted to radii, or masses can be used to calculate number densities. Overall, the Sampler parametric capability provides a robust feature within SCALE, eliminating the need for user-developed scripting.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

ECAR-6585 MARVEL Core Support Structure Analysis: Project #33526

Idaho National Laboratory (INL) is developing a small microreactor to produce electrical power utilizing a small nuclear core and stirling engines for power output under the Microreactor Application Research Validation and Evaluation (MARVEL) program. The MARVEL Reactor (Figure 1) will be installed in the Transient Reactor Test (TREAT) Facility. Walsh Engineering Services, PC (WES) has contracted with the INL to detail the final design. There are six main systems in the MARVEL, one of which is the Fuel and Core System (FCS). The FCS contains a subsystem–the Core Support Structures Subsystem (CSS)–that supports and orients each of the 36 nuclear fuel pins in the MARVEL Reactor System. The FCS (apart from the fixed Beryllium Oxide radial reflectors) is shown in light green and is depicted in more detail in Figure 1 and Figure 2. The main subject of this analysis is the lower grid plate, which is the principal item in the CSS which supports the fuel, see Figure 3. Additionally, the upper grid plate thermal expansion of the upper grid plate is presented in Appendix A.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Piecewise Linear Optimization for Public EV Charging Depots in Different Utility Environments

With the proliferation of electric vehicles (EVs), EV supply equipment technology is being pushed to increasingly higher power levels, such as extreme fast charging (XFC) at 300kW or more. As more public XFC depots are connected to electric distribution systems, utility operators will mitigate their impact with pricing schemes and programs such as demand response, demand charges, and time-varying prices. In this paper we describe an XFC management system that combines an on-site battery energy storage system and an optimization application that minimizes the cost to operate the depot in light of the utility pricing programs. We have designed the optimizer specially to use fast and simple linear programming so that it can be deployed to low-cost computing platforms. We also describe how several utility pricing schemes are integrated into a single piecewise model, reducing the engineering effort to implement the optimizer in different utility environments.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Development of NUREG-0700, rev 3 - 229

The U.S. Nuclear Regulatory Commission (NRC) evaluates the human factors engineering (HFE) of nuclear power plant design and operations to protect public health and safety. The HFE safety reviews encompass both the design process and its products. Detailed guidance for these reviews is provided in two key documents: the HFE Program Review Model (NUREG-0711) and the Human-System Interface Design Review Guidelines (NUREG-0700). The NRC is committed to the periodic update and improvement of the guidance to ensure that they remain state-of-the-art design evaluation tools. In this paper, we will describe the updates made to NUREG-0700 that resulted in Revision 3 of the guidance. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Pit Realization Process Manufacturing Readiness Assessments

This document defines a manufacturing readiness assessment process within a Product Realization Process (PRP) for pit manufacturing at Los Alamos National Laboratory (LANL) having the following objectives. Meet National Nuclear Security Administration (NNSA) Defense Programs Business Process System (DPBPS) PRP requirements. Use language established within LANL’s pit manufacturing program. Enable a disciplined approach to evaluate pit manufacturing readiness. Provide effective tools and metrics to assess manufacturing system maturity.

42 ENGINEERING↗

Distributed Generation as a Potential Market for Solid Oxide Fuel Cells

This report explores relevant segments of the United States’ (U.S.) distributed generation (DG) market including military applications that are potential market opportunities for SOFC systems. The growth of the identified market segments through 2025 are evaluated along with an assessment of the landscape of competing technologies such as reciprocating engines and intermittent renewable energy technologies. The cost and performance of an nTH-of-a-kind (NOAK) 1-MWe class advanced SOFC DG system are estimated assuming the fruition of the goals of the SOFC program. Historical experiences with related technology, including effects of increased production capacity on capital costs, were used to develop a potential cost evolution trajectory of the DG SOFC system, which is compared with the concurrent evolution of competitive DG technologies to evaluate market penetration and cumulative capacity necessary for DG SOFC systems to be cost competitive.

30 DIRECT ENERGY CONVERSION↗

ECAR-6584 MARVEL Reactor Support Frame Analysis

Idaho National Laboratory (INL) is developing a small microreactor to produce electrical power utilizing a small nuclear core and Stirling engines for power output under the Microreactor Application Research Validation and Evaluation (MARVEL) program. The MARVEL Reactor will be installed in the Transient Reactor Test (TREAT) Facility. Walsh Engineering Services, PC (WES) has contracted with the INL to support the completion of the final design. There are six main systems in the MARVEL, one of which is the MARVEL Reactor System (MRS). The MRS contains a subsystem – the Reactor Support Frame (RSF) – that supports and orients nearly all the MRS and the RSF will be bolted to the TREAT Facility. The subject of this Engineering Calculations and Analysis Report (ECAR) is the frame weldment (see Figure 1), which is the only item that is contained in the RSF subsystem and will be called herein “RSF”.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

TEAMER Technical Support of Ramboll's for Numerical Modeling of WECs to Support OES Task 10: Cooperative Research and Development (Final Report)

National Technology & Engineering Solutions of Sandia, LLC (NTESS) in collaboration with the National Renewable Energy Laboratory (NREL), and with guidance from Ramboll, will perform fluid dynamics simulations to support of The Ocean Energy Systems (OES) Energy Technology Collaboration Program Task 10 Wave Energy Converters (WEC) Modelling Verification and Validation effort. Specific numerical simulations include the fixed device wave impingement studies to benchmark the performance of simulation techniques against physical testing results.

16 TIDAL AND WAVE POWER↗

A new form of the Saint-Venant equations for variable topography

The solution stability of river models using the one-dimensional (1D) Saint-Venant equations can be easily undermined when source terms in the discrete equations do not satisfy the Lipschitz smoothness condition for partial differential equations. Although instability issues have been previously noted, they are typically treated as model implementation issues rather than as underlying problems associated with the form of the governing equations. This study proposes a new reference slope form of the Saint-Venant equations to ensure smooth slope source terms and eliminate one source of potential numerical oscillations. It is shown that a simple algebraic transformation of channel geometry provides a smooth reference slope while preserving the correct cross-section flow area and the total Piezometric pressure gradient that drives the flow. The reference slope method ensures the slope source term in the governing equations is Lipschitz continuous while maintaining all the underlying complexity of the real-world geometry. The validity of the mathematical concept is demonstrated with the open-source Simulation Program for River Networks (SPRNT) model in a series of artificial test cases and a simulation of a small urban creek. Validation comparisons are made with analytical solutions and the Hydrologic Engineering Center's River Analysis System (HEC-RAS) model. The new method reduces numerical oscillations and instabilities without requiring ad hoc smoothing algorithms.

54 ENVIRONMENTAL SCIENCES↗