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DOE OSTI2025

An engineering perspective on evaluating mechanisms governing ductility in pure molybdenum

The United States lacks a stable domestic supply of 99 mTc, a critical medical imaging isotope generated from 99 Mo. Accelerator-based production using 100 Mo targets (aMo) introduces mechanical concerns due to the ductile-to-brittle transition temperature inherent to refractory metals like Mo. This study evaluates the tensile behavior of aMo targets from 25 to 1000 °C, compared to powder-metallurgy-processed natural Mo (PMo) and cast-and-rolled Mo (RMo), both as-received and after 5 ppm O 2 exposure in flowing He. RMo showed superior ductility (7.3% at 25 °C, 48% at 1000 °C) and strength, attributed to its fine, elongated grains and high geometrically necessary dislocation density. PMo exhibited variable ductility (up to 33%), while aMo remained brittle, with a maximum elongation of 10.4% at 600 °C. EBSD analysis revealed weak texture in PMo and aMo, but high defect density in aMo limited dislocation mobility. This work links processing, microstructure, and deformation mechanisms to guide fabrication of ductile refractory targets.

Hyer, Holden C. [Oak Ridge National Laboratory (OR↗

NASA NTRS1983

Advanced automotive diesel assessment program

Cummins Engine Company completed an analytical study to identify an advanced automotive (light duty) diesel (AAD) power plant for a 3,000-pound passenger car. The study resulted in the definition of a revolutionary diesel engine with several novel features. A 3,000-pound car with this engine is predicted to give 96.3, 72.2, and 78.8 MPG in highway, city, and combined highway-city driving, respectively. This compares with current diesel powered cars yielding 41.7, 35.0, and 37.7 MPG. The time for 0-60 MPH acceleration is 13.9 sec. compared to the baseline of 15.2 sec. Four technology areas were identified as crucial in bringing this concept to fruition. They are: (1) part-load preheating, (2) positive displacement compounding, (3) spark assisted diesel combustion system, and (4) piston development for adiabatic, oilless diesel engine. Marketing and planning studies indicate that an aggressive program with significant commitment could result in a production car in 10 years from the date of commencement.

Sekar, R.↗

DOE OSTI2015

Water Start Up Time Model Validation Test

This report is an Oregon Institute of Technology thesis project completed in partial fulfillment for the Masters of Science in Renewable Energy Engineering degree. The testing and research done for this report, investigate the phenomena of water start up time in the spiral case of hydro units. Water start up time is defined as the time it takes for water to accelerate from zero to rated velocity. From analysis of the literature there shows no published article of water start up time being measured and compared to theoretically calculated values. However a multiplier is used to create a buffer in the estimations of water start up time to use in the engineering and selection of governors for hydro units. The multiplier has also been widely used in computer model simulations which causes a dependence of this multiplier. In 2013 an article was published which challenges the hypothesis that water start up time has been over hypothesized and that the multiplier would be of a smaller value than what was hypothesized which would mean that the governing ability is more than what was expected. This proposal of a higher governing ability would mean that the hydro facilities that are currently standing has a higher stability rating than what was initially thought. The higher stability would allow for increased penetration of renewables onto the electrical grid. The lack of actual water start up time measurements as well as the infeasibility of testing on an actual hydro unit meant that a model would need to be designed, built, and tested. The model had two testing parameters that were examined. One of the parameters was flow rate that was controlled by the number of wicket gates that was installed into the system and the other was the reference height from the forebay to tail water. There were one hundred results from the test trials. The data from the trials showed a trend for the multiplier which was not constant as previously hypothesized and instead illustrated a parabolic trend that tapers into a linear digression. This result means that the range of testing was insufficient and the height range in which the trials were taking placed was subjected to higher variability. The results showed that the multiplier used in water start up time is not a constant and is variable based on the water level. The previous hypothesis stating that the water start up time is faster is false. In accordance with the results the trend showed that the actual water start up time is slower than what is hypothesized. This means at lower water levels the hypothesized governing ability is actually less than what is calculated to be using the current method of water start up time calculation for spiral cases. The theoretical analysis showed that with increased water level and flow rate showed that the multiplier has less effect on water start up time. The value of the water start up time tapering off from the experimental data shows that the trend for water start up time for both theoretical and experimental share similarities. An increased testing range of the water level in the trials will hypothetically lower the variability of the multiplier and in turn conform to a linear equation. The linear equation is shown to approach zero with increased head in which a static value can be achieved for a specified range.

13 HYDRO ENERGY↗

DOE OSTI2023

Interface synergism and engineering of Pd/Co@N-C for direct ethanol fuel cells

Direct ethanol fuel cells have been widely investigated as nontoxic and low-corrosive energy conversion devices with high energy and power densities. It is still challenging to develop high-activity and durable catalysts for a complete ethanol oxidation reaction on the anode and accelerated oxygen reduction reaction on the cathode. The materials’ physics and chemistry at the catalytic interface play a vital role in determining the overall performance of the catalysts. Herein, we propose a Pd/Co@N-C catalyst that can be used as a model system to study the synergism and engineering at the solid-solid interface. Particularly, the transformation of amorphous carbon to highly graphitic carbon promoted by cobalt nanoparticles helps achieve the spatial confinement effect, which prevents structural degradation of the catalysts. The strong catalyst-support and electronic effects at the interface between palladium and Co@N-C endow the electron-deficient state of palladium, which enhances the electron transfer and improved activity/durability. The Pd/Co@N-C delivers a maximum power density of 438 mW cm -2 in direct ethanol fuel cells and can be operated stably for more than 1000 hours. This work presents a strategy for the ingenious catalyst structural design that will promote the development of fuel cells and other sustainable energy-related technologies.

25 ENERGY STORAGE↗

DOE OSTI2025

Phase segregation dynamics in mixed-halide perovskites revealed by plunge-freeze cryo-electron microscopy

Mixed-halide lead perovskites, with photoexcited charge-carrier properties suitable for high-efficiency photovoltaics, hold significant promise for high-efficiency tandem solar cells. However, phase segregation under illumination, where an iodide-rich phase forms carrier trap states, remains a barrier to application. This study employs plunge-freeze cryoelectron microscopy to visualize nanoscale phase segregation dynamics in CsPb(Br x I 1–x ) 3 films. By rapidly freezing the illuminated samples, we preserve transient photoexcited ion distributions for high-resolution structural and compositional analysis at the nanoscale. Cryogenic scanning transmission electron microscopy (STEM) techniques (electron energy loss spectroscopy [EELS] and 4D-STEM) captured the dynamics of photo-induced iodine migration from grain boundaries to centers, identified the buildup of anisotropic strain, and captured the heterogeneous evolution of this process within a single grain. These findings provide insight into microscopic phase segregation mechanisms and their dynamics, enhancing our understanding of mixed-halide perovskite photostability.

42 ENGINEERING↗

DOE OSTI2025

Multi-modal effects on indirect noise induced by turbulent entropy fields

Planar entropy waves are commonly assumed for predicting indirect combustion noise. However, the non-planar and turbulent nature of flows found in most practical combustors challenges this assumption. In the present paper, we examine the indirect noise generated by non-planar and turbulent entropy fields through subsonic nozzles. Firstly, we introduce a new transfer function framework that accounts for the contribution of non-planar Fourier modes of the entropy field to the indirect noise spectra. When applied to a turbulent flow field, this method demonstrates a significant improvement in spectral predictions compared with a conventional approach that only considers the planar mode. Secondly, simulations show that non-planar Fourier modes become significant above a threshold frequency ƒ thresh , found in the mid- to high-frequency range. This contribution of non-planar modes is explained by two-dimensional shear effects that distort the entropy waves. A scaling relation that uses residence times along streamlines is developed for ƒ thresh , showing good agreement with simulation results. Finally, we show that the indirect noise from non-planar entropy modes found in aviation combustors can be significant at frequencies below 1 kHz, which might be relevant in situations of thermo-acoustic instabilities coupled to indirect noise.

42 ENGINEERING↗

DOE OSTI2021

Bridging Scales in Bioenergy and Catalysis: A Review of Mesoscale Modeling Applications, Methods, and Future Directions

Between the molecular and reactor scales, which are familiar to the chemical engineering community, lies an intermediate regime, here termed the “mesoscale,” where transport phenomena and reaction kinetics compete on similar time scales. Bioenergy and catalytic processes offer particularly important examples of mesoscale phenomena owing to their multiphase nature and the complex, highly variable porosity characteristic of biomass and many structured catalysts. In this review, we overview applications and methods central to mesoscale modeling as they apply to reaction engineering of biomass conversion and catalytic processing. A brief historical perspective is offered to put recent advances in context. Applications of mesoscale modeling are described, and several specific examples from biomass pyrolysis and catalytic upgrading of bioderived intermediates are highlighted. Methods including reduced order modeling, finite element and finite volume approaches, geometry construction and import, and visualization of simulation results are described; in each category, recent advances, current limitations, and areas for future development are presented. Owing to improved access to high-performance computational resources, advances in algorithm development, and sustained interest in reaction engineering to sustainably meet societal needs, we conclude that a significant upsurge in mesoscale modeling capabilities is on the horizon that will accelerate design, deployment, and optimization of new bioenergy and catalytic technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Engineering modular enzyme assembly: synthetic interface strategies for natural products biosynthesis applications

Covering: 2020 to 2025Natural products remain indispensable sources of therapeutic and bioactive compounds, yet traditional discovery strategies are constrained by compound rediscovery. Modular biosynthetic enzymes, such as type I polyketide synthases (PKSs) and type A non-ribosomal peptide synthetases (NRPSs), offer promising platforms for combinatorial biosynthesis owing to their programmable architectures. However, practical implementation is frequently limited by inter-modular incompatibility and domain-specific interactions. This review highlights recent advances in modular enzyme assembly enabled by synthetic interfaces-including cognate docking domains, synthetic coiled-coils, SpyTag/SpyCatcher, and split inteins-which function as orthogonal, standardized connectors to facilitate post-translational complex formation. These interfaces support rational investigations into substrate specificity, module compatibility, and pathway derivatization as well as general enzyme clustering applications beyond PKS and NRPS systems. Synthetic interfaces can be integrated with computational tools to support a more systematic and scalable framework for modular enzyme engineering by providing predictive insights into domain compatibility and interface design. These approaches within iterative design-build-test-learn workflows can accelerate the programmable assembly of biosynthetic systems and expand the accessible chemical space for natural products.

Kim, Gahyeon↗

DOE OSTI2019

Strain tolerance of two-dimensional crystal growth on curved surfaces

Two-dimensional (2D) crystal growth over substrate features is fundamentally guided by the Gauss-Bonnet theorem, which mandates that rigid, planar crystals cannot conform to surfaces with nonzero Gaussian curvature. Here, we reveal how topographic curvature of lithographically designed substrate features govern the strain and growth dynamics of triangular WS 2 monolayer single crystals. Single crystals grow conformally without strain over deep trenches and other features with zero Gaussian curvature; however, features with nonzero Gaussian curvature can easily impart sufficient strain to initiate grain boundaries and fractured growth in different directions. Within a strain-tolerant regime, however, triangular single crystals can accommodate considerable (<1.1%) localized strain exerted by surface features that shift the bandgap up to 150 meV. Within this regime, the crystal growth accelerates in specific directions, which we describe using a growth model. Furthermore, these results present a previously unexplored strategy to strain-engineer the growth directions and optoelectronic properties of 2D crystals.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Twinac: initiation of a community-driven accelerator digital twin framework

We present the initiation of a community-driven framework for the integration of accelerator digital twins into control systems: Twinac. Few facilities have fully integrated accelerator digital twins like at Cornell’s CHESS. Many facilities have active research to employ surrogate models to aid in operational decisions like at Argonne’s ALS, MSU’s FRIB, SLAC’s LCLS-II, and Fermilab’s FAST/IOTA, PIP-II, and main complex. To lower the barrier to entry for all accelerator facilities to build and benefit from a digital twin of their own accelerators, we propose the following software framework. Twinac will provide the capability to compose one’s own digital twin using reusable components engineered at other facilities. With this model in place, Twinac will also support tools for (1) predictive maintenance systems; (2) discovery of correlated but uncontrolled environmental factors, like seasonal temperature variations causing performance changes on power supplies, magnets, etc.; and (3) prototyping and updating sophisticated optimization and controls algorithms. The Twinac framework will enable sharing and simplified deployment of modeled components and control algorithms at all facilities. With an inter-facility team to build and support the Twinac framework, it will be easy to publish and try out the latest advancements at one’s own facility.

Miceli, Tia [Fermilab]↗

DOE OSTI2015

Production Facility System Reliability Analysis Report

This document describes the reliability, maintainability, and availability (RMA) modeling of the Los Alamos National Laboratory (LANL) design for the Closed Loop Helium Cooling System (CLHCS) planned for the NorthStar accelerator-based 99 Mo production facility. The current analysis incorporates a conceptual helium recovery system, beam diagnostics, and prototype control system into the reliability analysis. The results from the 1000 hr blower test are addressed.

Accelerator Design, Technology, and Operations↗

DOE OSTI2020

A Guide to Energy Master Planning of High-Performance Districts and Communities

This guide was developed with partners throughout the United States to demonstrate how implementing district-scale high-performance strategies can be successful and scalable approaches to achieving deep energy savings that increase affordability, improve resilience, reduce emissions, and foster economic development. This document serves as a framework for districts, campuses, and communities, illustrating an iterative process of building support for, planning, and implementing high-performance districts by engaging stakeholders, setting aggressive energy goals, completing technical and financial planning, and implementing a high-performance energy master plan. The information in this guide is based on a 3-year U.S. Department of Energy Zero Energy District Accelerator and a range of real-world examples of emerging high-performance districts. It is particularly useful for architects, planners, engineers, local government agencies, and real estate developers in the early phases of planning a district with high-performance or other deep energy goals. For the purposes of this guide, a high-performance district is a multibuilding development that achieves aggressive energy and related goals such as zero energy, carbon neutrality, sustainability, ultra-efficiency, etc. High-performance districts optimize energy efficiency to reduce energy loads and use renewable energy resources to meet the remaining loads whenever possible. The Energy Independence and Security Act of 2007 defines a high-performance building as “a building that integrates and optimizes on a life cycle basis all major high-performance attributes, including energy conservation, environment, safety, security, durability, accessibility, cost-benefit, productivity, sustainability, functionality, and operational considerations.” High-performance districts are collections of such buildings that take advantage of the synergies available when energy consumption and production are considered at a district level rather than one building at a time.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

FEM Modeling and Simulation of 2-D High Specific Heat Nb 3 Sn Wires

In the past few years, new high specific heat Nb 3 Sn wires have gained much focus at FNAL. Indeed, they have proved to be more stable against thermal perturbations with respect to standard wires. Nevertheless, a trade off exists between their thermal efficiency and production feasibility. In this report I describe the thermal and structural models that I have developed by exploiting ANSYS Mechanical APDL ® , which I got acquainted with at the beginning of my training. The aim has been to optimize the location of high specific heat elements in order to obtain an optimal thermal stability, while minimizing the risk of wire breakage during drawing. FEM results are compared with experimental ones made beforehand. Other minimum quench energy (MQE) thermal models have been developed for expected new experimental results. New data may improve the understanding of the embedded physical uncertainties in the model.

36 MATERIALS SCIENCE↗

DOE OSTI2026

A User-Friendly GUI Tool for Automated Microstructural Analysis of Fiber-Reinforced Composites and Porous Structures

Understanding and quantifying microstructural features such as fiber orientation and porosity is critical for predicting the mechanical behavior and performance of fiber-reinforced polymer composites. Traditional manual analysis is time-consuming, subjective, and unsuitable for high-throughput datasets. We present a graphical user interface (GUI) application that automates the analysis of microscopy images to extract key microstructural metrics, including fiber orientation tensors, fiber orientation distribution, porosity and pore size distribution. The app integrates multiple image segmentation techniques including global and local thresholding, clustering, and region-based approaches, offering flexibility for different types of image qualities and features. Users can load microstructural images, select regions of interest and segmentation techniques tailored to their image dataset. It also addresses a critical challenge in fiber orientation analysis: the ambiguities caused by touching, overlapping, or partially cut fibers. It supports autorun examples for standardized workflows, enabling reproducible analysis and facilitating training and benchmarking. This tool significantly reduces manual intervention, enhances consistency, and accelerates data generation for structure–property modeling, process optimization, and digital materials research. The tool is intended for use by materials scientists, engineers, and researchers engaged in composite characterization, quality control, and machine learning-based microstructural studies.

Chawla, Komal [ORNL] (ORCID:0000000190327565)↗

DOE OSTI2023

Auto Stop-Start Fuel Consumption Benefits

With increasingly stringent regulations mandating the improvement of vehicle fuel economy, automotive manufacturers face growing pressure to develop and implement technologies that improve overall system efficiency. One such technology is an automatic (auto) stop-start feature. Auto stop-start reduces idle time and reduces fuel use by temporarily shutting the engine off when the vehicle comes to a stop and automatically re-starting it when the brake is released, or the accelerator is pressed. As mandated by the U.S. Congress, the U.S. Environmental Protection Agency (EPA) is required to keep the public informed about fuel saving practices. This is done, in partnership with the U.S. Department of Energy (DOE), through the fueleconomy.gov website. The “Fuel-Saving Technologies” and “Gas Mileage Tips” sections of the website are focused on helping the public make informed purchasing decisions and encouraging fuel-saving driving habits. Here, in order to provide users with accurate information about the auto stop-start feature, experiments were conducted to determine its fuel economy effect. Four vehicles were tested both with and without the feature enabled under three test cycles: the Federal Test Procedure (FTP) city fuel economy test, the US06 high acceleration aggressive driving schedule that is often identified as the “Supplemental FTP” driving schedule, and the EPA New York City Cycle (NYCC). The results were compared to measure the fuel economy and consumption effects of using the auto stop-start feature. It was found that the fuel economy improvement varied significantly between drive cycles depending on the amount and percentage of idle time during the test. The largest fuel economy improvements were 7.27% and 26.4% for the FTP and NYCC, respectively.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1989

Relativistic neutrons in active galactic nuclei

The acceleration of protons to relativistic energies in active galactic nuclei leads to the creation of relativistic neutrons which escape from the central engine. The neutrons decay at distances of up to 1-100 pc, depositing their energies and momenta in situ. Energy deposition by decaying neutrons may inhibit spherical accretion and drive a wind, which could be responsible for the velocity fields in emission-line regions and the outflow of broad absorption line systems. Enhanced pressure in the neutron decay region may also help to confine emission line clouds. A fraction of the relativistic proton energy is radiated in gamma-rays with energies which may be as large as about 100,000 GeV.

Sikora, Marek↗

NASA NTRS1993

The Space Station Freedom microgravity environment

The SSF microgravity environment is discussed focusing on requirements derived from initial specifications proposed by the NASA Office of Space Science and Applications and on microgravity assessment methods including quasi-steady, structural dynamic, and vibroacoustic methods. Preliminary results indicate that the flight dynamics of the vehicle meet the requirements for both scientific and engineering communities, but that a number of vibroacoustic disturbance sources violate the criteria. The assessment updates along with planned on-orbit acceleration measurements and crew disturbance characterizations are being carried out to clearly define and understand the acceleration environment.

Del Basso, Steve↗

NASA NTRS2001

Training to Enhance Design Team Performance: A Cure for Tunnel Vision

Design Team performance is a function of the quality and degree of academic training and the cumulative, learned experience of the individual members of the team. Teamwork, leadership, and communications certainly are factors that affect the measure of the performance of the team, but they are not addressed here. This paper focuses on accelerating the learned experience of team members and describes an organizational approach that can significantly increase the effective experience level for any engineering design team. The performance measure of the whole team can be increased by increasing the engineering disciplines' cross awareness of each other and by familiarizing them with their affect at the system level. Discipline engineers know their own discipline well, but typically are not intimately familiar with their technical interaction with and dependencies on all the other disciplines of engineering. These dependencies are design integration functions and are worked out well by the discipline engineers as long as they are involved in the design of types of systems that they have experience with.

Parker, James W.↗