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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Advancing microelectronics through nanoscale science: A perspective on needs and opportunities from the nanoscale science research centers

Microelectronics are the cornerstone of the modern world, enhancing our daily lives by providing services such as communications and datacenters. These resources are accessible thanks to the continual pursuit of a deeper understanding of the chemical and physical phenomena underlying the materials synthesis approaches and fabrication processes used to create microelectronic components and subsequently the components' responses to electrical, optical, and other stimuli that are utilized within microelectronic systems. Today, further development of microelectronics requires multidisciplinary expertise across scientific disciplines and fields of study—synthesis, materials characterization, nanoscale fabrication, and performance characterization—with focus placed on comprehending the nanoscale forms and features of microelectronic components. The Nanoscale Science Research Centers (NSRCs) are Department of Energy, Office of Science user facilities that support the international scientific community in advancing nanoscale science and technology. As a key component of the U.S. Government's National Nanotechnology Initiative, the NSRCs enable transformative discoveries by providing world-class facilities, expertise, and collaborative opportunities. Here, in this perspective, we showcase a non-exhaustive cross-section of the capabilities housed at and developed by the NSRCs and their user communities to address fundamental synthesis, metrology, fabrication, and performance considerations toward advancing the development of new microelectronics. Finally, we provide a timely outlook on the next major areas of necessary development in nanoscale sciences to continue the innovation of microelectronics into the next generation.

2D materials↗
DOE OSTI2020

Experimental and Computational Studies of Carbon–Carbon Bond Formation via Ketonization and Aldol Condensation over Site-Isolated Zirconium Catalysts

We report here the preparation and investigation of isolated Zr centers supported on a high surface area silica for the conversion of carboxylic acids to internal ketones by ketonic decarboxylation (ketonization) and the aldol condensation of ketones to dimeric enones. Catalysts were synthesized by the grafting of Cp 2 ZrCl 2 on the surface of amorphous silica. The connectivity of Zr was characterized by XRD, UV-vis, and Raman spectroscopy. For the lowest Zr loading, Zr is present predominantly as isolated monomeric species. As the Zr loading is increased, a progressively larger fraction of Zr forms oligomeric species and ZrO nanoparticles. Measurements of catalytic activity show that the turnover frequency for carboxylic acid ketonic decarboxylation reaction and aldol condensation of ketones decreases monotonically with increasing Zr loading. An H/D kinetic isotope effect was not observed over isolated Zr catalysts, suggesting that α-H abstraction is not the rate-determining step, rather C-C bond forming may be rate limiting for both reactions. This conclusion is supported by computational modeling of the reaction mechanism. The proposed catalytic cycle for ketonization proceeds via a β-keto acid intermediate on isolated Zr sites that are always coordinatively saturated with C-C bond formation as the rate-limiting step. C-C bond formation is also rate-determining for aldol condensation, with an apparent activation energy that is in good agreement with the experiment if the resting state is a saturated ≡ZrOH site with two adsorbed ketone molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Key Design Trades for a Near-term Lunar Fission Surface Power System

NASA and DOE have been developing concepts for lunar and Mars Fission Surface Power (FSP) systems for decades and have considered many different technologies and system variations. In 2023, three contractor teams completed Phase 1 conceptual design studies on a 40 kWe lunar FSP system in response to a modest set of NASA requirements and goals. A government team consisting of NASA Glenn Research Center (GRC), Los Alamos National Laboratory (LANL), and Idaho National Laboratory (INL) was formed to develop an independent design approach that adhered to the same requirements and goals posed to the contractor teams. GRC provided expertise, analysis, and design decisions for the power conversion, heat rejection, power management & distribution (PMAD), and mission integration. LANL and INL provided expertise, analysis, and design decisions for the reactor and shielding. The goal of the government study was to develop representative concepts that could be used in NASA architecture studies, guide government technology investments, and inform Phase 2 requirements definition. This paper provides a summary of the key technology options, system-level trades, and mission-level concept-of-operations.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Energy dependence of \(\phi \) meson production at forward rapidity in pp collisions at the LHC

The production of Φ mesons has been studied in pp collisions at LHC energies with the ALICE detector via the dimuon decay channel in the rapidity region 2.5 < y < 4. Measurements of the differential cross section d 2 σ / dydpT are presented as a function of the transverse momentum (p T ) at the center-of-mass energies √s = 5.02, 8 and 13 TeV and compared with the ALICE results at midrapidity. The differential cross sections at √s = 5.02 and 13 TeV are also studied in several rapidity intervals as a function of p T , and as a function of rapidity in three p T intervals. A hardening of the p T -differential cross section with the collision energy is observed, while, for a given energy, p T spectra soften with increasing rapidity and, conversely, rapidity distributions get slightly narrower at increasing p T . The new results, complementing the published measurements at √s = 2.76 and 7 TeV, allow one to establish the energy dependence of Φ meson production and to compare the measured cross sections with phenomenological models. None of the considered models manages to describe the evolution of the cross section with p T and rapidity at all the energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation

The design of synthetic inorganic catalysts mimicking the first coordination spheres of enzymatic cofactors often results in lower yields and selectivity than their biological counterparts. In this study, we exploit Kohn-Sham density functional methods to compare the reaction profiles of four single iron-based catalysts for the direct oxidation of methane to methanol: two biomimetic models based on two enzymes (cytochrome P450 and taurine dioxygenase [TauD]) and two synthetic reticular frameworks (iron-BEA zeolite and tri-iron oxo-center-based metal-organic framework). Both the biomimetic and inorganic catalysts show almost zero selectivity toward methanol for methane conversions >1% at ambient temperature. Furthermore, this study highlights that iron’s first coordination shell can influence selectivity toward methanol but to a limited extent. In the absence of methanol protection strategies, high selectivity can be reached only by mimicking the reaction microenvironment of enzymes beyond the first coordination shell of iron.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Automated Electric Vehicle Fleet Operations for On-Demand Service: Challenges and Opportunities

Automated/autonomous vehicle fleet operations within automated mobility districts have been studied over the past five years by the National Renewable Energy Laboratory, a US Department of Energy federally funded research and development center. This paper extends the analysis in this third phase of research underway to include considerations for electric vehicle operations and charging within a fleet of right-sized automated vehicles providing on-demand public mobility services. The current focus of research is on the operational complexities and associated challenges for automated/autonomous vehicles employing electric drivetrains and the resultant need for an efficient battery charging process while vehicles are operating in an "on-demand" mode of service. The blossoming of microtransit with shared-ride and point-to-point dispatching of each vehicle instills complex operations, with multiple mobility-on-demand transit operating sites being deployed, studied, and analyzed across North America. As a starting point, the authors' experience over the past 20 years with the analysis of automated transit network systems operating on and within dedicated and protected transitways provides initial insights into the system-level operational implications for maintaining a sufficient battery charge for a fleet of automated vehicles. Lessons learned through the prior analyses of automated transit network systems operating in on-demand service are identified, along with the capital cost implications for the requisite operating fleet size and charging station infrastructure for various approaches. These costs are summarized in juxtaposition with the benefits of realizing the higher goals of reducing environmental impacts and energy use within automated mobility districts as automated/autonomous vehicle technology matures. Finally, the discussion addresses key aspects of battery-electric propulsion for managed fleets in fully automated operation that will be studied as the third phase of research continues.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Single-Molecule Detection of the Encounter and Productive Electron Transfer Complexes of a Photosynthetic Reaction Center

Small, diffusible redox proteins play an essential role in electron transfer (ET) in respiration and photosynthesis, sustaining life on Earth by shuttling electrons between membrane-bound complexes via finely tuned and reversible interactions. Ensemble kinetic studies show transient ET complexes form in two distinct stages: an “encounter” complex largely mediated by electrostatic interactions, which subsequently, through subtle reorganization of the binding interface, forms a “productive” ET complex stabilized by additional hydrophobic interactions around the redox-active cofactors. Here, using single-molecule force spectroscopy (SMFS) we dissected the transient ET complexes formed between the photosynthetic reaction center-light harvesting complex 1 (RC-LH1) of Rhodobacter sphaeroides and its native electron donor cytochrome c 2 (cyt c 2 ). Importantly, SMFS resolves the distribution of interaction forces into low (~150 pN) and high (~330 pN) components, with the former more susceptible to salt concentration and to alteration of key charged residues on the RC. Thus, the low force component is suggested to reflect the contribution of electrostatic interactions in forming the initial encounter complex, whereas the high force component reflects the additional stabilization provided by hydrophobic interactions to the productive ET complex. Employing molecular dynamics simulations, we resolve five intermediate states that comprise the encounter, productive ET and leaving complexes, predicting a weak interaction between cyt c 2 and the LH1 ring near the RC-L subunit that could lie along the exit path for oxidized cyt c 2 . The multimodal nature of the interactions of ET complexes captured here may have wider implications for ET in all domains of life.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mechanical and Thermal Properties of Low-Density Al 20+x Cr 20-x Mo 20-y Ti 20 V 20+y Alloys

Refractory high-entropy alloys (RHEAs) Al 20+x Cr 20-x Mo 20-y Ti 20 V 20+y ((x, y) = (0, 0), (0, 10), and (10, 15)) were computationally studied to obtain a low density and a better mechanical property. The density functional theory (DFT) method was employed to compute the structural and mechanical properties of the alloys, based on a large unit cell model of randomly distributed elements. Debye–Grüneisen theory was used to study the thermal properties of Al 20+x Cr 20-x Mo 20-y Ti 20 V 20+y . The phase diagram calculation shows that all three RHEAs have a single body-centered cubic (BCC) structure at high temperatures ranging from 1000 K to 2000 K. The RHEA Al 30 Cr 10 Mo 5 Ti 20 V 35 has shown a low density of 5.16 g/cm 3 and a hardness of 5.56 GPa. The studied RHEAs could be potential candidates for high-temperature application materials where high hardness, ductility, and low density are required.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Logistics simulation of a remediation effort for a hypothetical radiological contamination scenario

To mitigate the effects following a large-scale nuclear or radiological material release in an urban environment and to expedite recovery, the Integrated Wash-Aid Treatment Emergency Reuse System (IWATERS) was developed. IWATERS consists of three operations: washing contaminated surfaces with an ionic wash solution, collecting, and treating the contaminated wash solution on-site to remove contaminants, and reusing the treated solution throughout operations to preserve the clean water resource. This study develops a framework to simulate the logistics of IWATERS deployment, thereby gaining an understanding of the timeline for decontamination operations. For this purpose, the Analysis of Mobility Platform and GoldSim were leveraged for a hypothetical contamination scenario covering 65,200 m 2 of an urban center. The framework reveals that remediation progress is limited by several resources, notably the availability of vermiculite, a reactive clay that is required to treat the contaminated wash solution. Further, this study also presents how the simulation approach can be used to characterize alternatives to reduce the influence of limited resources on operational progress. Overall, this work lays the foundation for evaluating different decontamination methods through detailed logistics simulation, i.e., by refining simulation assumptions and expanding the range of scenarios the simulation can depict.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2021

Temporal, Spatial, and Temperature Controls on Organic Carbon Mineralization and Methanogenesis in Arctic High-Centered Polygon Soils

Warming temperatures in continuous permafrost zones of the Arctic will alter both hydrological and geochemical soil conditions, which are strongly linked with heterotrophic microbial carbon (C) cycling. Heterogeneous permafrost landscapes are often dominated by polygonal features formed by expanding ice wedges: water accumulates in low centered polygons (LCPs), and water drains outward to surrounding troughs in high centered polygons (HCPs). These geospatial differences in hydrology cause gradients in biogeochemistry, soil C storage potential, and thermal properties. Presently, data quantifying carbon dioxide (CO 2 ) and methane (CH 4 ) release from HCP soils are needed to support modeling and evaluation of warming-induced CO 2 and CH 4 fluxes from tundra soils. This study quantifies the distribution of microbial CO 2 and CH 4 release in HCPs over a range of temperatures and draws comparisons to previous LCP studies. Arctic tundra soils were initially characterized for geochemical and hydraulic properties. Laboratory incubations at −2, +4, and +8°C were used to quantify temporal trends in CO 2 and CH 4 production from homogenized active layer organic and mineral soils in HCP centers and troughs, and methanogen abundance was estimated from mcrA gene measurements. Results showed that soil water availability, organic C, and redox conditions influence temporal dynamics and magnitude of gas production from HCP active layer soils during warming. At early incubation times (2–9 days), higher CO 2 emissions were observed from HCP trough soils than from HCP center soils, but increased CO 2 production occurred in center soils at later times (>20 days). HCP center soils did not support methanogenesis, but CH 4 -producing trough soils did indicate methanogen presence. Consistent with previous LCP studies, HCP organic soils showed increased CO 2 and CH 4 production with elevated water content, but HCP trough mineral soils produced more CH 4 than LCP mineral soils. HCP mineral soils also released substantial CO 2 but did not show a strong trend in CO 2 and CH 4 release with water content. Knowledge of temporal and spatial variability in microbial C mineralization rates of Arctic soils in response to warming are key to constraining uncertainties in predictive climate models.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Potential impact of work from home jobs on residential energy bills: A case study in phoenix, AZ, USA

Nearly one-third of U.S. households face challenges paying energy bills. During the day, many residents have routine access to cooled environments provided by others—employers, shopping centers, and other public buildings. The COVID-19 pandemic, however, has significantly shifted the cost burden of air conditioning in hot cities. Specifically, during the pandemic, many companies either laid off employees or put them in work-from-home (WFH) assignments. Large tech companies are already promoting WFH as a long-term option for their employees, even after the pandemic. This change in the nature of the workforce might reduce daily travel expenses for workers, but could also significantly increase residential energy bills, particularly during summer in very hot climates. Here, this study uses building energy simulations to quantify the potential residential energy bill penalties resulting from WFH for typical residences in Phoenix. Four building archetypes are used in this study to represent variations in building vintage, occupancy, and characteristics. The results show that, for some single-family residences in Phoenix, WFH can increase annual energy bills by more than $1100 (up to a 70% increase). The study also demonstrates that building performance enhancement retrofit measures have the potential to reduce this WFH energy bill penalty for the existing buildings substantially.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Surveilling Influenza Incidence With Centers for Disease Control and Prevention Web Traffic Data: Demonstration Using a Novel Dataset

Influenza epidemics result in a public health and economic burden worldwide. Traditional surveillance techniques, which rely on doctor visits, provide data with a delay of 1 to 2 weeks. A means of obtaining real-time data and forecasting future outbreaks is desirable to provide more timely responses to influenza epidemics. This study aimed to present the first implementation of a novel dataset by demonstrating its ability to supplement traditional disease surveillance at multiple spatial resolutions. We used internet traffic data from the Centers for Disease Control and Prevention (CDC) website to determine the potential usability of this data source. Additionally, we tested the traffic generated by 10 influenza-related pages in 8 states and 9 census divisions within the United States and compared it against clinical surveillance data.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Perspectives on Potential Advanced Construction Technologies for Nuclear Energy

Advanced reactor technologies have attracted considerable financial support, catalyzing innovation in the nuclear energy landscape. These next generation reactors are designed with enhanced passive safety systems and the potential for cost reductions. As these advanced reactors approach technological maturity, their commercial success also requires focused examination and essential support. Economic assessments in the nuclear energy sector often emphasize construction costs and the risk of scheduling delays as primary contributors to deployment expenditures. Traditionally, vital elements of nuclear energy deployment including civil/structural engineering, design sophistication and automation have been either undervalued or postponed in the development cycles. Additionally, the nuclear industry’s collective experience in nuclear project execution has diminished over the past several decades due to the infrequency of new plant constructions. Hence, the National Reactor Innovation Center’s (NRIC) Advanced Construction Technology Initiative (ACTI) aims to reduce cost overruns and schedule slippages that have plagued the construction of nuclear power plant projects. With this initiative, NRIC is facilitating the development of advanced nuclear plant construction technologies and approaches through partnerships that would provide game-changing benefits to the construction of advanced nuclear power plants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Metalloproteins in an Era of Modern Crystallography and Why the Beamline Matters

The Structural Molecular Biology (SMB) macromolecular crystallography (MC) group at the Stanford Synchrotron Radiation Lightsource (SSRL) have developed state-of-the-art capabilities tailored for metalloenzyme structural analysis. Metalloproteins sit at the center of biology’s most audacious chemistry. From multi-electron redox catalysis to radical rearrangements and light-driven transformations, metal sites give proteins access to reaction landscapes that would otherwise be inaccessible under ambient conditions. Yet their study presents a fundamental paradox for MC studies: the very X-rays we use to reveal atomic structure can alter the electronic states we seek to understand. As the field moves beyond static snapshots toward mechanistic insight, success increasingly depends on our ability to maintain metal centers in their native state throughout the experiment. The SSRL SMB-MC beamlines integrate a suite of capabilities specifically designed to address these challenges. By combining in situ spectroscopic verification, intelligent dose management, controlled reaction initiation, optimized anomalous diffraction, and real-time crystallographic diffraction analysis, these tools enable researchers to interrogate metalloproteins with unprecedented rigor. This article explores how these complementary approaches are reshaping our ability to capture metalloprotein chemistry, and what this means for mechanistic studies at synchrotron beamlines.

Maggiolo, Ailiena O. [SLAC National Accelerator La↗
DOE OSTI2025

Diffusion behavior of lanthanide fission products in bcc Fe cladding: A first-principles study

Fuel-cladding chemical interaction poses significant challenges in nuclear reactors, where fission products generated from nuclear fuel interact with Fe-based cladding materials, potentially compromising their structural integrity. This study investigates the diffusion behavior of lanthanide fission products, Lanthanum (La), Cerium (Ce), Praseodymium (Pr), and Neodymium (Nd), within body-centered cubic (bcc) Fe cladding using the density functional theory, nudged elastic band method, and self-consistent mean field theory. Our results reveal significant vacancy binding energies, particularly with the 1st and 2nd nearest neighbors, which diminish beyond the 5th nearest neighbor, with La exhibiting the strongest binding affinity, followed by Nd, Ce, and Pr. The nudged elastic band calculations indicate significant high barriers for the dissociation of 1st nearest neighbor vacancy-solute pairs for all fission products. The tracer diffusion coefficients of these fission products were derived in an Arrhenius form, with a magnetic correction that accounts for the high-temperature paramagnetic state. The significant trapping effect of vacancies caused by a very dilute concentration of fission products reduces vacancy mobility, potentially leading to modifications in point defect supersaturation, void nucleation, and swelling under irradiation. These represent critical challenges for irradiated cladding materials. The tracer diffusion coefficients indicate that Nd diffuses the fastest, followed by La, Ce, and Pr. Furthermore, this study provides essential insights for understanding fission product transport in cladding materials and informs future design strategies to mitigate fuel-cladding chemical interaction, ultimately enhancing nuclear reactor safety and performance.

Diffusion↗
DOE OSTI2023

Advanced Turbulence Models for Large-Scale Atmospheric Boundary Layer Flows

We present high-fidelity large-eddy-simulation (LES) modeling approaches for the turbulent atmospheric boundary layer (ABL) flows. Wind energy is a prime example of an application driven by ABL. Generation of electrical energy from farms of wind turbines at night in the stable ABL is a particularly interesting situation. In this report, we consider the well-known GEWEX (Global Energy and Water Cycle Experiment) Atmospheric Boundary Layer Study (GABLS) stably stratified benchmark LES case. We use a high-order spectral element code Nek5000/RS, which is supported under the DOE's Exascale Computing Project (ECP) Center for Efficient Exascale Discretizations (CEED) project, targeting application simulations on various acceleration-device based exascale computing platforms. In our earlier ANL report, we demonstrated our newly developed subgrid-scale (SGS) models based on high-pass filter (HPF), mean-field eddy viscosity (MFEV), and Smagorinsky (SMG) with no-slip and traction boundary conditions, provided with low-order statistics, convergence and turbulent structure analysis. In this report, we extend the range of our SGS modeling approaches in the context of the mean-field eddy viscosity (MFEV), to include the solution of an SGS turbulent kinetic energy equation (TKE). We demonstrate the model fidelity of Nek5000/RS in comparison to that of AMR-Wind, a block-structured second-order finite-volume code with adaptive-mesh-refinement capabilities, with which we studied scaling performance for both codes in comparison on DOE's leadership computing platforms.

17 WIND ENERGY↗
DOE OSTI2023

Identifying Whitemouth Croaker (Micropogonias furnieri) Populations along the Rio de Janeiro Coast, Brazil, through Microsatellite and Otolith Analyses

The inshore area of the Southwestern Atlantic between 22 °S and 29 °S (South Brazilian Bight) is a transitional climatic zone, where the tropical and warm temperate provinces mix. In its northern part, i.e., in the coastal waters of Rio de Janeiro, Brazil, local oceanographic conditions, such as upwelling in the north, and great bays with different degrees of anthropogenic influences in the center and south can determine the population structure of several fish stocks. The Whitemouth croaker (Micropogonias furnieri) is one the most heavily exploited fishing resources in this area, but there are still some doubts about its population structure. In this study, through combined analyses using nuclear genetic markers and morphological and geochemical signatures of otoliths, a divergence of individuals between two populations was identified using microsatellites, while a finer spatial structure with three populations (north, center and south, respectively) was found based on otolith shapes and elemental signatures. This regional population structure may have direct implications for rational fisheries management and conservation of the species.

Franco, Taynara Pontes (ORCID:0000000167381096)↗
DOE OSTI2025

Study of the light scalar a 0 ( 980 ) through the decay D 0 → a 0 ( 980 ) − e + ν e with a 0 ( 980 ) − → η π −

Using 7.93 fb − 1 of e + e − collision data collected at a center-of-mass energy of 3.773 GeV with the BESIII detector, we present an analysis of the decay D 0 → η π − e + ν e . The branching fraction of the decay D 0 → a 0 ( 980 ) − e + ν e with a 0 ( 980 ) − → η π − is measured to be ( 0.86 ± 0.1 7 stat ± 0.0 5 syst ) × 10 − 4 . The decay dynamics of this process is studied with a single-pole parametrization of the hadronic form factor and the Flatté formula describing the a 0 ( 980 ) line shape in the differential decay rate. The product of the form factor f + a 0 ( 0 ) and the Cabibbo-Kobayashi-Maskawa matrix element | V c d | is determined for the first time with the result f + a 0 ( 0 ) | V c d | = 0.126 ± 0.01 3 stat ± 0.00 3 syst . Published by the American Physical Society 2025

Ablikim, M.↗