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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 271 records · Page 15

Toward Understanding and Controlling Organic Reactions on Metal Oxide Catalysts

Metal oxides have structurally complex surfaces on which a variety of adsorption site types can occur, including cation sites, anion sites, oxygen vacancy sites, and Brønsted acid sites. These sites can catalyze the catalytic transformation of organic molecules via diverse routes, thus enabling H abstraction, O abstraction, C–C bond formation, and other reactions. This Perspective provides an update on recent advances and future directions for various organic reactions on metal oxide catalyst surfaces, particularly for C–H activation of alkanes and for C–C bond formation with organic oxygenate reactants. Here, we put emphasis on the molecular scale details, on the active site structures required to enable the formation of kinetically relevant transition states, energetic descriptors, as well as contemporary ideas to enable low activation energies. This progress has been enabled by specialized experiments and the increased capabilities of modern electronic structure calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Capacity Investment under Bayesian Information Updates at Reporting Periods: Model and Application

We consider capacity addition decisions by a new product manufacturer faced with uncertain technology alternatives. The manufacturing capacity addition and technology development occurs in parallel, with preliminary results from a technology project's success providing valuable information to the manufacturer in adding capacity. We solve a stochastic dynamic program with Bayesian updates to obtain the manufacturer's expected profit‐maximizing capacity investment decision. Our model and applications are motivated by the Critical Materials Institute (CMI) (funded by the Department of Energy), which manages research projects focused on mitigating critical material constraints, vital to renewable energy technologies such as direct‐drive wind turbines, electric vehicles, and energy‐efficient lighting. We capture three unique aspects of the problem: first, the learning from project progress depends on task‐based stochastic outcomes and a project's percent‐done. Second, the underlying technology's profitability is based on a model of competition. Third, we evaluate the impact of progress across a portfolio of projects based on a manufacturer's capacity addition. We develop a heuristic that produces results that are close to optimal and can thus be used for large problem sizes. The managerial insights from an application of our model to CMI projects include: (i) technology projects that report the percent‐done of a project earlier increase expected manufacturer profit; (ii) careful choice of “safe bets,” that is, technologies with low profitability but a high probability of success, can increase expected manufacturer profit; (iii) a portfolio of projects can increase profits significantly over separate project evaluation; and (iv) dynamic management of project resources can increase overall profit.

Vedantam, Aditya↗

Update on the gradient flow scale on the 2+1+1 HISQ ensembles

We report on the ongoing effort of improving the determination of the gradient flow scale on the (2+1+1)-flavor HISQ ensembles generated by the MILC collaboration. We compute the scales $\sqrt{t_0}/a$ and $w_0/a$ with the Wilson and Symanzik flow using three discretizations for the action density: clover, Wilson and tree-level Symanzik improved. For the absolute scale setting, we intend to employ the $\Omega$-baryon mass, but are also using the pion decay constant while the $\Omega$-mass calculations are in progress.

Bazavov, Alexei↗

FY20 Progress Report on FIPD Development and User Support

The DOE Advanced Reactor Technologies program has supported efforts to recover and preserve metallic fuel data generated throughout the past fast reactor R&D programs. Those efforts have focused on establishing databases for information from the experiments conducted during the Integral Fast Reactor program including data generated at EBR-II, FFTF, and TREAT reactors, as well as out of pile transient testing data. These databases are essential for future-licensing activities of metallic fuel based advanced fast reactors. This report describes the EBR-II Fuels Irradiation & Physics Database (FIPD) development, content updates, and user support during the current fiscal year (FY20). Future plans are also provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Structural insights into photoactivation of plant Cryptochrome-2

Cryptochromes (CRYs) are evolutionarily conserved photoreceptors that mediate various light-induced responses in bacteria, plants, and animals. Plant cryptochromes govern a variety of critical growth and developmental processes including seed germination, flowering time and entrainment of the circadian clock. CRY’s photocycle involves reduction of their flavin adenine dinucleotide (FAD)-bound chromophore, which is completely oxidized in the dark and semi to fully reduced in the light signaling-active state. Despite the progress in characterizing cryptochromes, important aspects of their photochemistry, regulation, and light-induced structural changes remain to be addressed. In this study, we determine the crystal structure of the photosensory domain of Arabidopsis CRY2 in a tetrameric active state. Systematic structure-based analyses of photo-activated and inactive plant CRYs elucidate distinct structural elements and critical residues that dynamically partake in photo-induced oligomerization. Our study offers an updated model of CRYs photoactivation mechanism as well as the mode of its regulation by interacting proteins.

59 BASIC BIOLOGICAL SCIENCES↗

Feasibility of peak temperature targets in light of institutional constraints

Despite faster-than-expected progress in clean energy technology deployment, global annual CO 2 emissions have increased from 2020 to 2023. The feasibility of limiting warming to 1.5 °C is therefore questioned. Here we present a model intercomparison study that accounts for emissions trends until 2023 and compares cost-effective scenarios to alternative scenarios with institutional, geophysical and technological feasibility constraints and enablers informed by previous literature. Our results show that the most ambitious mitigation trajectories with updated climate information still manage to limit peak warming to below 1.6 °C (‘low overshoot’) with around 50% likelihood. However, feasibility constraints, especially in the institutional dimension, decrease this maximum likelihood considerably to 5–45%. Accelerated energy demand transformation can reduce costs for staying below 2 °C but have only a limited impact on further increasing the likelihood of limiting warming to 1.6 °C. Our study helps to establish a new benchmark of mitigation scenarios that goes beyond the dominant cost-effective scenario design.

54 ENVIRONMENTAL SCIENCES↗

Tribal Colleges and Universities/Advanced Manufacturing Network Initiative (Q3 FY2020 Progress Report)

The National Nuclear Security Agency (NNSA) initiated the Minority Serving Institution Partnership Plan (MSIPP) to 1) align investments in a university capacity and workforce development with the NNSA mission to develop the needed skills and talent for NNSA's enduring technical workforce at the laboratories and production plants, and 2) to enhance research and education at under-represented colleges and universities. Out of this effort, MSIPP launched a new consortium in early FY17 focused on Tribal Colleges and Universities (TCUs) known as the Advanced Manufacturing Network Initiative (AMNI). This consortium has been extended for FY20 and FY21. The following report summarizes the status update during this quarter.

42 ENGINEERING↗

Tribal Colleges and Universities/Advanced Manufacturing Network Initiative (Q4 FY2020 Progress Report)

The National Nuclear Security Agency (NNSA) initiated the Minority Serving Institution Partnership Plan (MSIPP) to 1) align investments in a university capacity and workforce development with the NNSA mission to develop the needed skills and talent for NNSA’s enduring technical workforce at the laboratories and production plants, and 2) to enhance research and education at under-represented colleges and universities. Out of this effort, MSIPP launched a new consortium in early FY17 focused on Tribal Colleges and Universities (TCUs) known as the Advanced Manufacturing Network Initiative (AMNI). This consortium has been extended for FY20 and FY21. The following report summarizes the status update during this quarter.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Tribal Colleges and Universities/Advanced Manufacturing Network Initiative (Phase II) (Q1 FY2021 Progress Report)

The National Nuclear Security Agency (NNSA) initiated the Minority Serving Institution Partnership Plan (MSIPP) to 1) align investments in a university capacity and workforce development with the NNSA mission to develop the needed skills and talent for NNSA’s enduring technical workforce at the laboratories and production plants, and 2) to enhance research and education at under-represented colleges and universities. Out of this effort, MSIPP launched a new consortium in early FY17 focused on Tribal Colleges and Universities (TCUs) known as the Advanced Manufacturing Network Initiative (AMNI). This consortium has been extended for FY20 and FY21. The following report summarizes the status update during this quarter.

42 ENGINEERING↗

Tribal Colleges and Universities/Advanced Manufacturing Network Initiative Phase II Sandia Technical Assistance (Q2 FY2021 Progress Report)

The National Nuclear Security Agency (NNSA) initiated the Minority Serving Institution Partnership Plan (MSIPP) to 1) align investments in a university capacity and workforce development with the NNSA mission to develop the needed skills and talent for NNSA’s enduring technical workforce at the laboratories and production plants, and 2) to enhance research and education at under-represented colleges and universities. Out of this effort, MSIPP launched a new consortium in early FY17 focused on Tribal Colleges and Universities (TCUs) known as the Advanced Manufacturing Network Initiative (AMNI). This consortium has been extended for FY20 and FY21. The following report summarizes the status update during this quarter.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Tribal Colleges and Universities/Advanced Manufacturing Network Initiative Phase II Sandia Technical Assistance FY21 Q3 Progress Report

The National Nuclear Security Agency (NNSA) initiated the Minority Serving Institution Partnership Plan (MSIPP) to 1) align investments in a university capacity and workforce development with the NNSA mission to develop the needed skills and talent for NNSA’s enduring technical workforce at the laboratories and production plants, and 2) to enhance research and education at under-represented colleges and universities. Out of this effort, MSIPP launched a new consortium in early FY17 focused on Tribal Colleges and Universities (TCUs) known as the Advanced Manufacturing Network Initiative (AMNI). This consortium has been extended for FY20 and FY21. The following report summarizes the status update during this quarter.

42 ENGINEERING↗

Tribal Colleges and Universities/Advanced Manufacturing Network Initiative: Phase II Sandia Technical Assistance (FY21 Q4 Progress Report)

The National Nuclear Security Agency (NNSA) initiated the Minority Serving Institution Partnership Plan (MSIPP) 1) to align investments in a university capacity and workforce development with the NNSA mission to develop the needed skills and talent for NNSA’s enduring technical workforce at the laboratories and production plants, and 2) to enhance research and education at under-represented colleges and universities. Out of this effort, MSIPP launched a new consortium in early FY17 focused on Tribal Colleges and Universities (TCUs) known as the Advanced Manufacturing Network Initiative (AMNI). This consortium has been extended for FY20 and FY21. The following report summarizes the status update during this quarter.

42 ENGINEERING↗

Towards satellite tests combining general relativity and quantum mechanics through quantum optical interferometry: progress on the deep space quantum link

The Deep Space Quantum Link (DSQL) is a space-mission concept that aims to explore the interplay between general relativity and quantum mechanics using quantum optical interferometry. This mission concept was formally presented to the United States National Academy of Science Decadal Survey as a research campaign for Fundamental Physics in 2022. Since then, advances have been made in the space-based quantum optical technologies required to conduct a DSQL-type mission. In addition, other research efforts have defined alternative measurement concepts to explore the same scientific questions motivating the DSQL mission. This paper serves as an update to the community on the status of the DSQL mission concept and related research and technology development efforts.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Salt International Collaborations FY24 Update

This report summarizes the international collaborations conducted by Sandia funded by the US Department of Energy Office (DOE) of Nuclear Energy (DOE-NE) Spent Fuel and Waste Science & Technology (SFWST) as part of the Sandia National Laboratories Salt R&D and Salt International work packages. This report satisfies the level-three milestone M3SF-24SN010303063. Several stand-alone sections make up this summary report, each completed by the participants. The sections discuss granular salt reconsolidation (KOMPASS/MEASURES), engineered barriers (RANGERS), numerical model comparison (DECOVALEX), an NEA Salt Club working group on the development of scenarios as part of the performance assessment development process, and progress on seal percolation experiments with German colleagues at Gesellschaft für Anlagen- und Reaktorsicherheit (GRS). Finally, we summarize events related to the US/German Workshop on Repository Research, Design and Operations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Redefining fundamental concepts of transcription initiation in bacteria

Despite enormous progress in understanding the fundamentals of bacterial gene regulation, our knowledge remains limited when compared with the number of bacterial genomes and regulatory systems to be discovered. Derived from a small number of initial studies, classic definitions for concepts of gene regulation have evolved as the number of characterized promoters has increased. Together with discoveries made using new technologies, this knowledge has led to revised generalizations and principles. In this Expert Recommendation, we suggest precise, updated definitions that support a logical, consistent conceptual framework of bacterial gene regulation, focusing on transcription initiation. The resulting concepts can be formalized by ontologies for computational modelling, laying the foundation for improved bioinformatics tools, knowledge-based resources and scientific communication. Furthermore, this work will help researchers construct better predictive models, with different formalisms, that will be useful in engineering, synthetic biology, microbiology and genetics.

59 BASIC BIOLOGICAL SCIENCES↗

Contribution of IN2P3 to PIP-II Project: Plans and Progress

IJCLab is one of the labs of IN2P3 (National institute of nuclear and particle physics), one of the ten research institutes composing the French National Center for Scientific Research (CNRS). Since 2018, IJCLab has been involved in the PIP-II project, assisting with the design, development, and qualification of accelerator components for the SSR2 (Single Spoke Resonator type 2) section of the superconducting linac. The first pre-production components (cavity, coupler, and tuner) have been fabricated, and some of the first qualification tests have been performed at IJCLab. This paper will summarize the complete scope of IJCLab¿s contributions to PIP-II and give updates on the performances of the first pre-production components.

43 PARTICLE ACCELERATORS↗

Cybersecurity Education, Training, and WFD

Availability of skilled workforce in sufficient number is one of the most often cited barriers to improving cybersecurity. INL's research has determined that this is not a cybersecurity problem but rather a strategic business imperative; in response INL created the Cyber Competency Health and Maturity Progression Model (Cyber-CHAMP) to help organizations learn the realities of their cyber workforce and their development needs. The presentation starts with an overview of Cyber-CHAMP as a unifying theme for workforce development and then provides brief introductions to selected DHS (ICS cybersecurity hands-on training), DOE (CyberStrike, OT Defender Fellowship, Liberty Eclipse), and INL (Cybercore Summer Camp, University Collaboration Laboratory) programs. Cyber-Informed Engineering discussion concludes the presentation, with an update on activities conducted by the CIE Education Working Group to further the second pillar of the National CIE Strategy, Education.

42 ENGINEERING↗

Application of unsupervised deep learning to image segmentation and in-situ contact angle measurements in a CO 2 -water-rock system

Rock surface wettability is a critical property that regulates multiphase flows in porous media, which can be quantified using the surface contact angle (CA). X-ray micro-computed tomography (μCT) provides an effective approach to in-situ measurements of surface CAs. However, the CA measurement accuracy depends significantly on the quality of CT image segmentation, which is the clustering of CT pixels into separate phases. Inspired by this, we developed a deep learning (DL)-based CA measurement workflow. Motivated by the recent tremendous progress in unsupervised learning techniques and aiming to avoid expensive manual data annotations, an unsupervised DL pipeline for CT image segmentation was proposed and implemented, which includes unsupervised model training and post-processing. The unsupervised model training was driven by a novel loss function constrained with feature similarity and spatial continuity and implemented by iterative forward and backward paths; the former clustered the pixel-wise feature vectors extracted by convolution neural networks, whereas the latter updated the parameters using gradient descent. An over-segmentation strategy was adopted for model training. The post-processing steps based on agglomerative hierarchical clustering (AHC) were implemented to further merge the over-segmented model output to the desired cluster number, which is intended to improve the efficiency of image segmentation. The developed unsupervised DL pipeline was compared with other commonly-used image segmentation methods using pixel-wise and physics-based evaluation metrics on a synthetic raw-image dataset, which had a known ground truth. The unsupervised DL pipeline showed the best performance. Next, the segmented images were input to an automatic CA measurement tool, and the results were validated by comparisons with manual measurements. The CA values from the manual and automatic measurements showed similar distributions and statistical properties. The automatic measurement demonstrated a wider spectrum because of the much larger number of measurement data points. The primary novelty of the unsupervised DL pipeline developed in this study lies in the novel loss function and the over-segmentation strategy associated with AHC post-processing. Finally, the workflow has been proven an efficient tool for pore-scale wettability characterization, which has a wide range of applications in fundamental studies of multiphase flows in natural porous media, which have critical implications to geological carbon sequestration, hydrocarbon energy recovery, and contaminant transport in groundwater.

42 ENGINEERING↗