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At least 1,441 records · Page 80

Improved Chemical Kinetics and Algorithms for More Accurate, Faster Simulations

Internal combustion engine design is increasingly driven by computational models used to predict change in performance due to change of design. The design process previously depended on limited intuition and expensive and time-consuming physical testing. Improved model capabilities shorten design cycles and enable the production of cleaner and more efficient engines. This project focuses on advancing the state of the art in internal combustion engine simulations. The overarching goal is to enable predictive models and reduced time to solution for simulations that impact combustion engine design.

02 PETROLEUM↗

Rapid Alloy Surface Engineering through Closed-Vessel Reagent Pyrolysis

For rapid surface engineering of Cr-containing alloys by low-temperature nitrocarburization, we introduce a process based on pyrolysis of solid reagents, e.g., urea, performed in an evacuated closed vessel. Upon heating to temperatures high enough for rapid diffusion of interstitial solute, but low enough to avoid second-phase precipitation, the reagent is pyrolyzed to a gas atmosphere containing molecules that (i) activate the alloy surface by stripping away the passivating Cr 2 O 3 -rich surface film (diffusion barrier) and (ii) rapidly infuse carbon and nitrogen into the alloy. We demonstrate quantitatively that this method can generate a subsurface zone with concentrated carbon and nitrogen comparable to what can be accomplished by established (e.g., gas-phase- or plasma-based) methods, but with significantly reduced processing time. As another important difference to established gas-phase processing, the interaction of gas molecules with the alloy surface can have auto-catalytic effects by altering the gas composition in a way that accelerates solute infusion by providing a high activity of HNCO. The new method lends itself to rapid experimentation with a minimum of laboratory equipment.

36 MATERIALS SCIENCE↗

Low-cost buffer storage for solar industrial steam applications

Motivation and importance: Many industrial process heat consumers operate throughout the day, and deep decarbonization with solar energy requires thermal energy storage. Thermal energy storage provides an additional operational benefit of firm delivery of steam – essential to reducing the risk of costly production interruptions. The group of process heat consumers that use steam for biofuels production for the California transportation fuels market is incentivized through the Low Carbon Fuel Standard (LCFS) to reduce their carbon intensity through the use of solar steam. Examples include ethanol and dimethyl ether production. The production of these and other fuels involves distillation driven by steam reboilers with steam pressures in the range 100-280 psig. These pressures can be delivered from the type of thermal energy storage that has been the focus of this project – a steam accumulator Sunvapor, Inc. (SVI) calls a “Bullet Steam Accumulator” or “BSA TM ”. Our project adds to the understanding of the design and integration of steam accumulators charged by solar thermal energy in a biofuels production facility, and similar facilities that consume process steam. The fuel application requires a demanding level of Process Safety Management not found in other steam applications. The type of steam accumulator SVI engineered and built integrates steam generation and storage in one vessel to reduce cost. Achieving a first of a kind permit to operate such a first device has also added to the understanding of the industrial application of such systems. Goals: The overall goal of the project has been to demonstrate the advantages that a “Bullet Steam Accumulator” (BSA™) can provide to solar steam integration with a manufacturing process. The industrial host has already been convinced of the potential of the available solar steam to lower than carbon intensity score. They have been interviewed for a number of publications such as that tout the advantages SVI’s system brings to their operations. Accomplishments: At the end of 2023 Sunvapor placed in service the country’s first industrial solar boiler with thermal energy storage. At the same time, this placement in service represents the first pilot commercial system to decarbonize biofuels production through the use of solar thermal energy. While the full technical effectiveness will be shown as soon as the customer’s plant is able to consume the available steam, the economic feasibility was indicated early in the project when the combination of costs and steam pricing required to meet investor expectations was determined. The project represents a reference pilot from which a full-scale commercial system may be expanded. This pilot is a necessary first step in providing the full potential benefits to the public, including decarbonization of transportation fuels. The decarbonization of the separation steps in fuels production may be the most cost-effective and nearest term solar fuel. Co-benefits include a reduction of air pollutants such as NOx and particulate matter, and job creation for the construction, operation and maintenance of industrial solar facilities.

14 SOLAR ENERGY↗

Process Development of the Vaporizing Foil Actuator Welding Technique

The industrial focus on continuous improvement for products is leading design engineers to consider multi-material design concepts more frequently. The design concepts use the advantages of each material while simultaneously minimizing the drawbacks. It also allows for the overall weight of the products to be reduced. Some traditional joining methods, though, struggle to join dissimilar material combinations. A technique known as vaporizing foil actuator welding, which was developed around ten years ago, is a solid-state joining method that has the potential to overcome the barriers to dissimilar material joining. The biggest drawbacks of vaporizing foil actuator welding are that it is still exclusively used in laboratory settings and early in the technology development process. As such, there is not enough confidence in the process for it to be transitioned to manufacturing environments yet. This work begins by analyzing the current state of the technology and identifying a roadmap to achieve a transition to manufacturing. The analysis found that increased confidence in the technology requires sample to sample repeatability to be improved. Beyond that, the process also needs to be fully automated before it can be considered as a viable technique for mass production. In order to further develop the technique, a fully automated work cell was constructed. By removing the human element from the process, this cell helped identify iii the aspects which contribute to process variability. The positioning of the vaporizing foil actuator was identified as the most important factor in process stability. A small set of samples were made in the automated cell with the addition of one component epoxy adhesive around the perimeter of the weld. These samples showed improved process repeatability compared with the samples made without adhesive. This indicates that small amounts of adhesive may be critical in using the process in industrial settings. Additionally, work was performed with manual positioning and adhesive dispensing. This work found that a hybrid joint behaves like traditional weld bonding, where the addition of adhesive makes the joint stronger than if either of the two joining methods were used on their own. To realize this performance with vaporizing foil actuator welding, though, the adhesive needs to be protected from burning during the rapid compression of air during the impact process.

36 MATERIALS SCIENCE↗

Combustion-Pele: An Exascale Capability for Improving Engine Design

Combustion, the complex chemical reaction made possible by igniting a mixture of fuel and oxygen to produce heat and light, serves as the nation’s primary source of power generation and the linchpin of the transportation industry. For more than 100 years, internal combustion engines (ICEs) have been converting energy from the burning of fuel—gasoline, for example—into a mechanical process that makes vehicles move. Recently, ICEs have come under heavy scrutiny for their contribution to greenhouse gas emissions, yet combustion-based systems are projected to dominate the marketplace for decades. Exascale systems are helping researchers design new high-efficiency, low-emission combustion engines that operate at much lower temperatures to maintain the nation’s energy security and limit negative environmental impacts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Physicochemical properties of digital light processing 3D-Printed alumina and mullite ceramics

Alumina ceramics fabricated using conventional techniques such as uniaxial pressing or injection molding are popular due to their low density, excellent insulation, and mechanical properties. However, these methods often limit the fabrication of complex geometries with high dimensional accuracy due to tooling constraints and limited design freedom. To overcome these limitations, this study employed Digital Light Processing (DLP) additive manufacturing (AM), which enables the production of precise structures. In addition, the optimization of sintering parameters to enhance the densification and performance of alumina and mullite ceramics was investigated, with a specific focus on how varying sintering temperatures and hold times affect part shrinkage, geometric accuracy, and material integrity. Flexural strength of both alumina and mullite specimens was clearly influenced by the way the layers was stacked. When layers were arranged across the direction of the applied load (Z = 4; XZ), the strength was higher than when they were stacked along the same direction as the load (Z = 3; XY). Weibull analysis based on these results showed high modulus values across all samples, indicating good reliability in the flexural strength measurements. This reliability, combined with the clear influence of sintering parameters, highlights how processing conditions effect the material properties and mechanical performance of parts produced through DLP additive manufacturing. In conclusion, these findings open new avenues for ceramic AM across various applications, enhancing the potential for innovation in fields such as aerospace, biomedical engineering, and energy.

36 MATERIALS SCIENCE↗

The challenges of theory-software translation

Background: Software is now ubiquitous within research. In addition to the general challenges common to all software development projects, research software must also represent, manipulate, and provide data for complex theoretical constructs. Ensuring this process of theory-software translation is robust is essential to maintaining the integrity of the science resulting from it, and yet there has been little formal recognition or exploration of the challenges associated with it. Methods: We thematically analyse the outputs of the discussion sessions at the Theory-Software Translation Workshop 2019, where academic researchers and research software engineers from a variety of domains, and with particular expertise in high performance computing, explored the process of translating between scientific theory and software. Results: We identify a wide range of challenges to implementing scientific theory in research software and using the resulting data and models for the advancement of knowledge. We categorise these within the emergent themes of design, infrastructure, and culture, and map them to associated research questions. Conclusions: Systematically investigating how software is constructed and its outputs used within science has the potential to improve the robustness of research software and accelerate progress in its development. We propose that this issue be examined within a new research area of theory-software translation, which would aim to significantly advance both knowledge and scientific practice.

97 MATHEMATICS AND COMPUTING↗

Use of Systems Engineering in Repurposing Coal-Fired Power Plants with Malta Pumped Thermal Energy Storage System

he electric sector across North America is facing a transition. Both economics and policy decisions have pointed towards a broad retirement of fossil assets across markets. Owners are facing the problem of how to evolve the base of the electric sector from fossil asset to greener alternative. Coal-fired power plants built the modern electricity grid. Their rotating machinery are the beating heart of the grid, providing essential resiliency and reliability services. Power plant retirements are disruptive to plant workforces and cause outsized impacts on surrounding communities. The transition from thermal power plants that use rotating machinery to generate electricity (e.g., coal- and gas-fired plants) to variable, inverter-based generation (e.g., solar and wind) is affecting the reliability of the electric grid. Grid operators and national regulators have issued warnings about known and anticipated risk. In 2021, Malta Inc. was awarded a Department of Energy (DOE) grant to study how to integrate a Malta 100MW Pumped Heat Energy Storage (PHES) system with a retiring coal-fired power plant to meet emissions requirements, retain plant workforces, preserve communities, and maintain grid reliability. This presentation provides a summary of this study, focusing on how systems engineering approach was used to arrive at a proposed design concept that met multiple objectives and requirements. There will be three main parts for this presentation. The first part of the presentation will focus on how different systems engineering was applied for this work. In particular, the following areas: stakeholder engagement, site selection process, developing requirements and use cases for the integrated system, defining the system and its boundary, coming up with different system architecture/option, performing a techno-economic analysis to compare the different options and down selection of the preferred option, will be discusses. For these areas, discussion on the decisions on how much breadth and depth to go into each area will be provided. These discussions provide good insights into how to apply systems engineering. The second part of the presentation will provide a deeper dive into the two recommended integration options that repurpose coal-fired power plants with Malta PHES system. The comparison of the two options and general guidance of how to choose an option will be provided. This is particularly useful for utilities who are facing coal-plant retirements. The two options will be compared based on its performance (such as power output, efficiency), complexity, and cost. The social impact on local communities of the two options will also be discussed. The final part of the presentation will discuss the impact that this work has had, including Malta Inc. being invited to the White House to discuss progress and outcomes of this work with the Interagency Working Group on Coal and Power Plant Communities and Economic Revitalization. In summary, this presentation aims to provide a showcase of how sy

25 ENERGY STORAGE↗

Quality Assurance Program Plan for SFR Metallic Fuel Data Qualification

This document contains an evaluation of the applicability of the current Quality Assurance Standards from the American Society of Mechanical Engineers Standard NQA-1 (NQA-1) criteria and identifies and describes the quality assurance process(es) by which attributes of historical, analytical, and other data associated with sodium-cooled fast reactor [SFR] metallic fuel will be evaluated. This process is being instituted to facilitate validation of data to the extent that such data may be used to support future licensing efforts associated with advanced reactor designs. The initial data to be evaluated under this program were generated during the US Integral Fast Reactor program between 1984-1994, where the data include, but are not limited to, research and development data and associated documents, test plans and associated protocols, operations and test data, technical reports, and information associated with past United States Nuclear Regulatory Commission reviews of SFR designs. It is recognized that managing the data generated by large research and development projects presents a significant challenge for retaining data integrity and availability. American Society of Mechanical Engineers Standard NQA-1 (NQA-1) 2008/2009a provides appropriate requirements for this plan.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Quality Assurance Program Plan for SFR Metallic Fuel Data Qualification

This document contains an evaluation of the applicability of the current Quality Assurance Standards from the American Society of Mechanical Engineers Standard NQA-1 (NQA-1) criteria and identifies and describes the quality assurance process(es) by which attributes of historical, analytical, and other data associated with sodium-cooled fast reactor [SFR] metallic fuel will be evaluated. This process is being instituted to facilitate validation of data to the extent that such data may be used to support future licensing efforts associated with advanced reactor designs. The initial data to be evaluated under this program were generated during the US Integral Fast Reactor program between 1984-1994, where the data include, but are not limited to, research and development data and associated documents, test plans and associated protocols, operations and test data, technical reports, and information associated with past United States Nuclear Regulatory Commission reviews of SFR designs. It is recognized that managing the data generated by large research and development projects presents a significant challenge for retaining data integrity and availability. American Society of Mechanical Engineers Standard NQA-1 (NQA-1) 2008/2009a provides appropriate requirements for this plan.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Protonic nickelate device networks for spatiotemporal neuromorphic computing

Computation in biological neural circuits arises from the interplay of nonlinear temporal responses and spatially distributed dynamic network interactions. Replicating this richness in hardware has remained challenging, as most neuromorphic devices emulate only isolated neuron- or synapse-like functions. Here we introduce an integrated neuromorphic computing platform in which both nonlinear spatiotemporal processing and programmable memory are realized within a single perovskite nickelate material system. By engineering symmetric and asymmetric hydrogenated NdNiO 3 junction devices on the same wafer, we combine ultrafast, proton-mediated transient dynamics with stable multilevel resistance states. Networks of symmetric NdNiO 3 junctions exhibit emergent spatial interactions mediated by proton redistribution, while each node simultaneously provides short-term temporal memory, enabling nanosecond-scale operation with an energy cost of ~0.2 nJ per input. When interfaced with asymmetric output units serving as reconfigurable long-term weights, these networks allow both feature transformation and linear classification in the same material system. Leveraging these emergent interactions, the platform enables real-time pattern recognition and achieves high accuracy in spoken digit classification and early seizure detection, outperforming temporal-only or uncoupled architectures. These results position protonic nickelates as a compact, energy-efficient, CMOS-compatible platform that integrates processing and memory for scalable intelligent hardware.

Electrical and electronic engineering↗

Hybrid Solar System (Final Scientific/Technical Report)

GTI Energy (GTI) teamed with the University of California at Merced (UCM) to scaleup the hybrid solar system (HSS) technology for demonstrating its performance at the US Gypsum (USG) plant in Plaster City, California. The technology integrates two-stage concentrating solar collector with matching particle thermal transport and storage (TSS) system to deliver cost-effective, and on-demand distributed high temperature industrial process heat up to 600°C with solar thermal, in this case to a gypsum kettle, to reduce its fuel use and carbon footprint. Current solar technologies, which reach these temperatures, are not distributable (towers) or cost-effective (dish). The research team developed a conceptual system design for host site retrofit, including preliminary heat balance, process flow diagram, particle to process heat exchanger and equipment placements at the site. Subsequently, parallel efforts were carried out at UCM to design, build and test a 12 m long commercial scale prototype concentrating thermal-only collector system and at GTI to design, build and test a matching 650°C capable particle TTS system. The nominal 50 kWth collector consists of a parabolic trough and three 4 m long two-stage receivers in series. Prior to on-sun testing, a 4 m long receiver was fabricated and successfully tested at 650 °C in a laboratory setting for 100 hrs of continuous operation showing less than 15% radiation loss. A 7 m wide x 17 m long parabolic trough was then installed at UCM for on-sun testing of the 12 m long receiver, and concurrently several 4 m long receivers were built. The optics of the parabolic trough were calibrated, and on-sun test were carried out on 12 m long receivers. During tests, the intense solar radiation (53x) caused the absorber tubes in the receivers to bend, reducing the overall optical efficiency. To address the bending issue, a self-consistent algorithm that includes ray tracing, thermal and deformation models was developed to perform thermal stress analysis on absorbers for parabolic solar collectors. Results obtained with this algorithm showed a dramatic rise in deformation as absorber tube length increases. A combined efficiency parameter that includes the occluded area for the mounts was developed to obtain an optimized tube length obtained. Based on the results, a length of 2.7 m for the absorber + 0.2 m for the coupler was chosen to minimize any bending and optimize optical efficiency while maintaining ease of mounting. The associated particle TTS system was designed, built and successfully tested at GTI. It includes storage, receiving and lock hoppers and piping that simulates the transfer of captured solar energy to an actual industrial furnace. Tests over 77 charge-discharge cycles demonstrated <2% particle degradation, with no problematic particle accumulations and no flow interruptions. The piping pressure drop was about 5 psi. The team also worked with Stanley Consultants (Stanley) to prepare conceptual and preliminary engineering packages to facilitate follow-on development and commercialization efforts. These include process and instrumentation diagram’s (P&ID’s), general arrangements, electrical one-line, project definitions document, equipment data sheets, schedule, and construction cost estimate for 2 MWth system. Updated HSS technology commercialization and customer engagement plans and detailed costs and evaluated market trade-offs and manufacturing.

03 NATURAL GAS↗

In-depth understanding of molecular mechanisms of aldehyde toxicity to engineer robust Saccharomyces cerevisiae

Aldehydes are ubiquitous electrophilic compounds that ferment microorganisms including Saccharomyces cerevisiae encounter during the fermentation processes to produce food, fuels, chemicals, and pharmaceuticals. Aldehydes pose severe toxicity to the growth and metabolism of the S. cerevisiae through a variety of toxic molecular mechanisms, predominantly via damaging macromolecules and hampering the production of targeted compounds. Compounds with aldehyde functional groups are far more toxic to S. cerevisiae than all other functional classes, and toxic potency depends on physicochemical characteristics of aldehydes. The yeast synthetic biology community established a design–build–test–learn framework to develop S. cerevisiae cell factories to valorize the sustainable and renewable biomass, including the lignin-derived substrates. However, thermochemically pretreated biomass-derived substrate streams contain diverse aldehydes (e.g., glycolaldehyde and furfural), and biological conversions routes of lignocellulosic compounds consist of toxic aldehyde intermediates (e.g., formaldehyde and methylglyoxal), and some of the high-value targeted products have aldehyde functional group (e.g., vanillin and benzaldehyde). Numerous studies comprehensively characterized both single and additive effects of aldehyde toxicity via systems biology investigations, and novel molecular approaches have been discovered to overcome the aldehyde toxicity. Based on those novel approaches, researchers successfully developed synthetic yeast cell factories to convert lignocellulosic substrates to valuable products, including aldehyde compounds. Here, we highlight the salient relationship of physicochemical charac- teristics and molecular toxicity of aldehydes, the molecular detoxification and macromolecules protection mechanisms of aldehydes, and the advances of engineering robust S. cerevisiae against complex mixtures of aldehyde inhibitors.

59 BASIC BIOLOGICAL SCIENCES↗

Workshop on Ultra-Precision Control for Ultra-Efficient Devices (Workshop Report)

On April 21–23, the U.S. Department of Energy’s (DOE’s) Advanced Manufacturing Office (AMO) within the office of Energy Efficiency and Renewable Energy (EERE) held the second in a series of workshops on different topics related to semiconductor research and development (R&D) to increase energy efficiency. This workshop focused on ultra-energy-efficient devices and the ultra-precision manufacturing (UPM) processes and next-generation control and metrology technologies needed to manufacture these devices. In addition to the industry needs and RDD&D opportunities, AMO’s new goal on greenhouse gas (GHG) reduction was addressed. The output of this workshop will inform AMO’s future R&D portfolio investments; provide perspectives on trends, drivers, and challenges for ultra-energy-efficient devices and enabling technologies; and help the stakeholder community understand the opportunities on the horizon.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Reimagining Codesign for Advanced Scientific Computing: Report for the ASCR Workshop on Reimagining Codesign

In March 2021, the U.S. Department of Energy’s Advanced Scientific Computing Research program convened the Workshop on Reimagining Codesign. The workshop, also known as ReCoDe, was organized around discussions on eight topic areas: (1) codesign for traditional high-performance computing workloads; (2) codesign of memory/storage systems; (3) codesign of machine learning, neuromorphic, quantum, and other non-von Neumann accelerators; (4) codesign for edge computing and processing at experimental instruments; (5) codesign for security and privacy; (6) hardware design tools and open-source hardware for high-productivity codesign; (7) tools, software stack, and programming languages for high-productivity codesign; and (8) quantitative tools and data collection for modeling and simulation for codesign. The panels identified four Priority Research Directions from these deliberations: (1) breakthrough computing capabilities with targeted heterogeneity and rapid design; (2) software and applications that embrace radical architecture diversity; (3) engineered security and integrity, from transistors to applications; and (4) design with data-rich processes.

97 MATHEMATICS AND COMPUTING↗

Evolution at the Edge: Real-Time Evolution for Neuromorphic Engine Control

Neuromorphic computing systems are attractive for real-time control at the edge because of their low power operation, real-time processing capabilities and their potential ability to do online learning. In this work, we describe an approach for performing real-time evolution of spiking neural networks for neuromorphic systems at the edge called Neuromorphic Optimization using Dynamic Evolutionary Systems or NODES. We apply this approach to real-time combustion engine control and develop an engine-specific hardware platform for NODES called FireBox. We demonstrate how the real-time evolution approach works in simulation and the performance of networks trained in simulation on the physical engine.

Maldonado Puente, Bryan [ORNL] (ORCID:000000033880↗

SaltStone Wastewater Cement Study Using Isothermal Calorimetry, Standard Concrete Characterization Techniques, and CemGEMS - 25169

Cementitious reagents are used to solidify/stabilize aqueous radioactive, hazardous, and mixed salt solutions, and sludges to meet low-level radioactive waste (LLW) and Resource Conservation and Recovery Act (RCRA) requirements for disposal at Department of Energy (DOE). It is flexible enough to solidify radioactive wastewater saturated in complex species that include but are not limited to radioactive isotopes from the bombardment of neutrons in reactor operation, corrosion products from metallic components, and a variety of soluble organic compounds. [1,2]. Waste form testing typically includes processing or fresh properties, cured properties, compressive strength and hydraulic properties, porosity, density, saturated and unsaturated moisture transport, and leachability of contaminants in the waste form pore solution. Properties are collected over a relatively limited time, typically 28 to 365 days [3]. In addition, changes in the waste form as the result of time and changing conditions are important for concrete engineers to predict overall performance of the forms and potential release of contaminants in the disposal process via unintended filtration into the environment [4]. These predictions are determined/calculated characterizing young waste forms (relative to the standard age of concrete) and are based on transport through soluble ions in pore solutions. Characterization methods include X-ray, SEM, and isothermal calorimetry among other methods used to define the composition, amorphous vs. crystalline nature of the components, and the energetic formation mechanisms for multi-phase mineral systems. [5–7] Isothermal calorimetry is a well standardized technique for cements and concretes and can be used to predict the timing and nature of the hydration reactions.[8] The technique can measure long term energetic

Bustamante, Michael E. [Savannah River National La↗