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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Pellet-clad mechanical interaction screening using VERA applied to Watts Bar Unit 1, Cycles 1–3

The Consortium for Advanced Simulation of Light Water Reactors (CASL) aims to provide high-fidelity multiphysics simulations of light water nuclear reactors. To accomplish this, CASL is developing the Virtual Environment for Reactor Applications (VERA), which is a suite of code packages for thermal hydraulics, neutron transport, fuel performance, and coolant chemistry. As VERA continues to grow and expand, there has been an increased focus on incorporating fuel performance analysis methods. One of the primary goals of CASL is to estimate local cladding failure probability through pellet-clad interaction, which consists of both pellet-clad mechanical interaction (PCMI) and stress corrosion cracking. Estimating clad failure is important to preventing release of fission products to the primary system and accurate estimates could prove useful in establishing less conservative power ramp rates or when considering load-follow operations.While this capability is being pursued through several different approaches, the procedure presented in this article focuses on running independent fuel performance calculations with BISON using a file-based one-way coupling based on multicycle output data from high fidelity, pin-resolved coupled neutron transport–thermal hydraulics simulations. This type of approach is consistent with traditional fuel performance analysis methods, which are typically separate from core simulation analyses. A more tightly coupled approach is currently being developed, which is the ultimate target application in CASL.Recent work simulating 12 cycles of Watts Bar Unit 1 with VERA core simulator are capitalized upon, and quarter-core BISON results for parameters of interest to PCMI (maximum centerline fuel temperature, maximum clad hoop stress, and minimum gap size) are presented for Cycles 1–3. In conclusion, based on these results, this capability demonstrates its value and how it could be used as a screening tool for gathering insight into PCMI, singling out limiting rods for further, more detailed analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Pseudo-atomic orbital behavior in graphene nanoribbons with four-membered rings

The incorporation of nonhexagonal rings into graphene nanoribbons (GNRs) is an effective strategy for engineering localized electronic states, bandgaps, and magnetic properties. Here, we demonstrate the successful synthesis of nanoribbons having four-membered ring (cyclobutadienoid) linkages by using an on-surface synthesis approach involving direct contact transfer of coronene-type precursors followed by thermally assisted [2 + 2] cycloaddition. The resulting coronene-cyclobutadienoid nanoribbons feature a narrow 600-meV bandgap and novel electronic frontier states that can be interpreted as linear chains of effective p x and p y pseudo-atomic orbitals. We show that these states give rise to exceptional physical properties, such as a rigid indirect energy gap. This provides a previously unexplored strategy for constructing narrow gap GNRs via modification of precursor molecules whose function is to modulate the coupling between adjacent four-membered ring states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

First-Principles Calculations, Experimental Study, and Thermodynamic Modeling of the Al-Co-Cr System

The phase relations and thermodynamic properties of the condensed Al-Co-Cr ternary alloy system are investigated using first-principles calculations based on density functional theory (DFT) and phase-equilibria experiments that led to X-ray diffraction (XRD) and electron probe micro-analysis (EPMA) measurements. A thermodynamic description is developed by means of the calculations of phase diagrams (CALPHAD) method using experimental and computational data from the present work and the literature. Emphasis is placed on modeling the bcc-A2, B2, fcc-γ, and tetragonal-σ phases in the temperature range of 1173 to 1623 K. Liquid, bcc-A2 and fcc-γ phases are modeled using substitutional solution descriptions. First-principles special quasirandom structures (SQS) calculations predict a large bcc-A2 (disordered)/B2 (ordered) miscibility gap, in agreement with experiments. A partitioning model is then used for the A2/B2 phase to effectively describe the order-disorder transitions. The critically assessed thermodynamic description describes all phase equilibria data well. A2/B2 transitions are also shown to agree well with previous experimental findings.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Kinetics and mechanism of light-induced phase separation in a mixed-halide perovskite

Halide ion phase separation is a barrier to the application of mixed-halide perovskites, whereby the presence of large populations of photo-generated or injected carriers causes undesirable changes in the local band gap. Here, we investigate the mechanism of phase separation in CsPbI x Br 3-x perovskite single crystals driven by light. The phase separation process and its dynamics are visualized at the nanometer scale at cryogenic temperatures using in-situ scanning transmission electron microscopy and cathodoluminescence. Combined with phase field modeling that accounts for the coupling between electronic and chemical driving forces, our observations point to a spinodal decomposition mechanism in which both the amplitude of composition fluctuation and the characteristic length scale grow non-linearly with time. Our findings provide microscopic insights that can assist in further engineering mixed-halide perovskites either for stability or for intentional programming of the local halide ion composition, opening pathways to a wide range of applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Tunable Electronic Energy Level Alignment and Exciton Diversity in Organic–Inorganic van der Waals Heterostructures

van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic monolayers, incorporating molecular monolayers introduces additional degrees of tunability and functionality. Here, in this study, we investigate hybrid bilayers composed of atomically thin perylene-based molecular crystals interfaced with monolayer transition metal dichalcogenides (TMDs), specifically MoS 2 and WS 2 . Using the ab initio many-body perturbation theory within the GW approximation and the Bethe-Salpeter equation approach, we predict emergent properties beyond those of the isolated constituent systems. Notably, we find substantial renormalization of monolayer molecular crystal band gap due to TMD-induced polarization. Furthermore, by varying the TMD monolayer, we demonstrate tuning of the energy level alignment of the bilayer and subsequent control over a diversity of lowest-energy excitons, which include strongly bound hybrid excitons and long-lived charge-transfer excitons. These findings establish organic-inorganic van der Waals heterostructures as a promising class of materials for tunable optoelectronic devices and quantum excitonic phenomena, expanding the design space for low-dimensional systems.

GW-BSE calculations↗
DOE OSTI2014

Atomically Thin Heterostructures Based on Single-Layer Tungsten Diselenide and Graphene [Plus Supplemental Information]

Heterogeneous engineering of two-dimensional layered materials, including metallic graphene and semiconducting transition metal dichalcogenides, presents an exciting opportunity to produce highly tunable electronic and optoelectronic systems. We report the direct growth of highly crystalline, monolayer tungsten diselenide (WSe 2 ) on epitaxial graphene (EG). Raman spectroscopy and photoluminescence confirms high-quality WSe 2 monolayers; while transmission electron microscopy shows an atomically sharp interface and low energy electron diffraction confirms near perfect orientation between WSe 2 and EG. Vertical transport measurements across the WSe 2 /EG heterostructure provides evidence that a tunnel barrier exists due to the van der Waals gap, and is supported by density functional theory that predicts a 1.6 eV barrier for transport from WSe 2 to graphene.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Investigation of dry-etch-induced defects in >600 V regrown, vertical, GaN, p-n diodes using deep-level optical spectroscopy

The effect of dry-etch-induced defects on the electrical performance of regrown, c-plane, GaN p-n diodes where the p-GaN layer is formed by epitaxial regrowth using metal-organic, chemical-vapor deposition was investigated. Diode leakage increased greatly for etched-and-regrown diodes compared to continuously grown diodes, suggesting a defect-mediated leakage mechanism. Deep level optical spectroscopy (DLOS) methods were used to identify energy levels and densities of defect states to understand etch-induced damage in regrown devices. DLOS results showed the creation of an emergent, mid-gap defect state at 1.90 eV below the conduction band edge for etched-and-regrown diodes. Reduction in both the reverse leakage and the concentration of the 1.90 eV mid-gap state was achieved using a wet chemical treatment on the etched surface before regrowth, suggesting that the 1.90 eV deep level contributes to increased leakage and premature breakdown but can be mitigated with proper post-etch treatments to achieve >600 V reverse breakdown operation.

42 ENGINEERING↗
DOE OSTI2015

Piezoelectric transducer design for a miniaturized injectable acoustic transmitter

Acoustic telemetry has been an important tool in the last 20 years for studying fish survival and migration behaviors during and after dam passage. This technology uses implantable acoustic transmitters as tags to three-dimensionally track the movement of fish. However, the relatively large weights and sizes of commercially available transmitters limit the populations of fish that could be studied. The surgical implantation procedures required may also injure fish and also incur a significant amount of labor. Therefore, a smaller, lighter, and injectable tag was needed, and similar or better acoustic performance and service life over that provided by existing commercial tags was desired. To develop such a small transmitter, a number of technical challenges, including design optimization of the piezoelectric transducer, needed to be overcome. The goal of our efforts to optimize the transducer focused on improving the average source level in the 180° range in which the transmitter was facing the receiving hydrophone, so as to increase the transmitter’s detection probability. This paper reports the techniques that were explored and developed to achieve this goal. We found that a novel off-center tube transducer improved the average source level of the front half of the transducer by 1.5 dB. An acoustic reflector attached to the back of the transducer also improved the source level by 3 dB when the transducer was pointed toward the receiving hydrophone, although the source level on the sides of the transducer was reduced. We found that too small a gap between the transducer and the component placed behind it resulted in distortion of the beam pattern. To overcome that issue, we connected a tuning inductor in series with the transducer to help optimize the source level. Furthermore, the findings and techniques developed in this work contributed to the successful development and implementation of a new injectable transmitter.

42 ENGINEERING↗
DOE OSTI2025

Uniform field in microwave cavities through the use of effective magnetic walls

Wire medium (WM) resonators have emerged as a promising realization for plasma haloscopes—devices designed to detect axions, a potential component of dark matter. Key factors influencing the detection probability include cavity volume, resonance quality factor, and form factor. While the form factor has been explored for resonant frequency tuning, its optimization for axion detection remains unexplored. Here, in this work, we present an approach to significantly enhancing the form factor of WM plasma haloscopes. By shifting the metal walls of the resonator by a quarter wavelength, we effectively convert an electric wall boundary condition into a magnetic wall one, allowing for an almost uniform mode. Theoretical analysis and numerical simulations confirm that this modification improves the electric field profile and boosts the form factor, while also slightly enhancing the quality factor. We validate these findings through experimental results from two prototype resonators: one with a standard geometry and another with a quarter-wave air gap between the WM and the walls. Additionally, our method provides a simple way to control the field profile within WM cavities, which can be explored for further applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

National Ignition Facility 192 beam 3w power sensor

NIF requires additional laser diagnostic capabilities to support existing missions and drive performance of the laser to higher powers and energies. There exists a current gap in laser power data on the facility due to the subset of beamlines that are measurement capable. Additionally, as NIF increases the radiation yield on target experiments, the performance of the current laser diagnostic 3w power sensor system has been steadily decreasing. The degradation of the current system is not well understood and needs to be characterized to facilitate any new system design.

42 ENGINEERING↗
DOE OSTI2018

Role of Point Defects in Enhancing the Conductivity of BiVO 4

We report that bismuth vanadate is a promising photoanode for solar-to-fuel photocatalytic applications, and it has been extensively studied in recent years. However, the microscopic mechanism underlying the observed changes in electronic conductivity due to oxygen vacancies and nitrogen dopants remains unclear. Here, we combine electronic structure calculations at the hybrid density functional theory (DFT) level with constrained DFT, and we elucidate the role of defects in enhancing the transport properties of the material. We show that at low temperature, oxygen vacancies give rise to deep levels within the fundamental gap of BVO; however even as deep levels, oxygen vacancies can act as effective n-dopants and polaronic charge carriers, due to their favorable position in energy relative to polarons in the pristine bulk. In addition, we show that N atoms can be easily introduced in n-doped BiVO 4 and that the presence of substitutional nitrogen affects the formation energy of polarons, effectively contributing to an increase of the carrier mobility in the material. Lastly, our results reconcile apparently conflicting experiments and they may be generalized to other transition metal oxides, thus providing a foundation for polaronic defect engineering in photoanodes for water photocatalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mitigating Band Tailing in Kesterite Solar Absorbers: Ab Initio Quantum Dynamics

Open-circuit voltage deficits are limiting factors in kesterite solar cells. Addressing this issue by suppressing band tailing and nonradiative charge recombination is essential for enhancing the performance. We employ ab initio nonadiabatic molecular dynamics to elucidate the origin of band tailing and charge losses and propose a mitigation strategy. The simulations show that Cu–Zn disorder, associated with antisite defect clusters [Cu Zn +Zn Cu ], is a significant source of band tailing in kesterites, as evidenced by the much larger Urbach energy in disordered than ordered kesterites. Cu–Zn disorder gives rise to new sulfur-centered coordination polyhedra, increases structural inhomogeneity, changes electrostatic potential at sulfur centers, and shifts the S(3p) orbital energy. Differences in the S(3p)/Cu(3d) and S(3p)/Sn(5s) hybridization strengths and the S(3p) orbital energy shift reduce the band gap by 0.37 eV. Furthermore, Cu–Zn disorder enhances vibrational motion of sulfur anions and surrounding cations, increasing band gap fluctuations by 15 meV. The stronger electron–phonon interactions reduce charge carrier lifetimes and limit the kesterite solar cell efficiency. Partial substitution of Zn with Cd facilitates structural ordering and significantly suppresses band tailing, particularly in disordered systems. The improvement can be attributed to the larger atomic radius and mass of Cd, which weakens bonding around the anion, suppresses S-related vibrations within the covalent tetrahedra, and reduces nonadiabatic coupling, thereby increasing charge carrier lifetimes. The reported results establish the key influence of cation disorder on band tailing and reduced charge carrier lifetimes in kesterites and highlight cation disorder engineering as a strategy to achieve high-efficiency kesterite solar cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Accelerating Ocean-Based Renewable Energy Educational Opportunities to Achieve a Clean Energy Future

The United Nations has named 2021–2030 the Decade of Ocean Science for Sustainable Development with goals to 'strengthen the international cooperation needed to develop the scientific research and innovative technologies that can connect ocean science with the needs of society' (IOC 2019 The science we need for the ocean we want: the United Nations decade of ocean science for sustainable development (2021–2030) (Paris) p 24). Important actions that have been identified in support of sustainable development goals include capacity-building, training, and education. This includes educational opportunities for ocean-based renewable energy development in support of a healthy planet and ocean. Offshore wind is experiencing rapid development globally and, while the U.S. offshore wind market is still nascent, it is on the brink of exponential growth based on large cost reductions driven largely by European development and technology advances. Growth is also expected in wave and tidal energy with significant opportunities identified for various distributed markets through the Powering the Blue Economy™ initiative, with longer-term implications for expansion at the utility scale (LiVecchi et al 2019 Powering the blue economy; exploring opportunities for marine renewable energy in maritime markets p 207). In order to expedite progress and maximize benefits to the national, state, and local economies, these development actions will require a broad, diverse, and appropriately trained workforce. The ocean-based renewable energy workforce needs engineers and scientists to develop cost-effective technologies, as well as trade and maritime workers to eventually deploy the technologies at scale. In the United States, educational institutions, state governments, and private developers are taking action to understand job skills and capability requirements and to develop educational and training programs to meet offshore workforce needs; most are focused on offshore wind power, with gaining interest in marine energy. This article explores the workforce requirements of the growing ocean-based renewable energy industry and the current state of education and training programs to meet those requirements in order to identify gaps and make recommendations for further workforce development activities and initiatives. An international view needs to be adopted that incorporates the education and skill needs of early-stage marine energy technologies and evolving offshore wind technologies together with more market-ready offshore renewable energy markets. By accelerating educational development opportunities in ocean-based renewable energy, these growing blue economy markets can deliver significant economic and social benefits.

50 EE - Wind and Water Power Program - Water (EE-4↗
DOE OSTI2013

Overview of the United States department of energy's used fuel disposition research and development campaign

The United States Department of Energy (US DOE) is conducting research and development (R and D) activities within the Used Fuel Disposition Campaign (UFDC) to support storage, transportation, and disposal of used nuclear fuel (UNF) and wastes generated by existing and future nuclear fuel cycles. R and D activities are ongoing at nine national laboratories, and are divided into two major topical areas: (1) storage and transportation research, and (2) disposal research. Storage R and D focuses on closing technical gaps related to extended storage of UNF. For example, uncertainties remain regarding high-burnup nuclear fuel cladding performance following possible hydride reorientation and creep deformation, and also regarding long-term canister integrity. Transportation R and D focuses on ensuring transportability of UNF following extended storage, addressing data gaps regarding nuclear fuel integrity, retrievability, and demonstration of subcriticality. Disposal R and D focuses on identifying multiple viable geologic disposal options and addressing technical challenges for generic disposal concepts in various host media (e.g., mined repositories in salt, clay/shale, and granitic rocks, and deep borehole disposal in crystalline rock). R and D will transition to site-specific challenges as national policy advances. R and D goals at this stage are to increase confidence in the robustness of generic disposal concepts, to reduce generic sources of uncertainty that may impact the viability of disposal concepts, and to develop science and engineering tools that will support the selection, characterization, and ultimately licensing of a repository. The US DOE has also initiated activities that can be conducted within the constraints of the Nuclear Waste Policy Act to facilitate the development of an interim storage facility and supporting transportation infrastructure. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2007

Unsteady Turbine Blade and Tip Heat Transfer Due to Wake Passing

The geometry and the flow conditions of the first stage turbine blade of GE s E3 engine have been used to obtain the unsteady three-dimensional blade and tip heat transfer. The isothermal wall boundary condition was used. The effect of the upstream wake of the first stage vane was of interest and was simulated by provision of a gust type boundary condition upstream of the blades. A one blade periodic domain was used. The consequence of this choice was explored in a preliminary study which showed little difference in the time mean heat transfer between 1:1 and 2:3 vane/blade domains. The full three-dimensional computations are of the blade having a clearance gap of 2 percent the span. Comparison between the time averaged unsteady and steady heat transfer is provided. It is shown that there is a significant difference between the steady and time mean of unsteady blade heat transfer in localized regions. The differences on the suction side of the blade in the near hub and near tip regions were found to be rather significant. Steady analysis underestimated the blade heat transfer by as much as 20 percent as compared to the time average obtained from the unsteady analysis. As for the blade tip, the steady analysis and the unsteady analysis gave results to within 2 percent.

Ameri, Ali A.↗
NASA NTRS2017

NIAC Phase II Orbiting Rainbows: Future Space Imaging with Granular Systems

Inspired by the light scattering and focusing properties of distributed optical assemblies in Nature, such as rainbows and aerosols, and by recent laboratory successes in optical trapping and manipulation, we propose a unique combination of space optics and autonomous robotic system technology, to enable a new vision of space system architecture with applications to ultra-lightweight space optics and, ultimately, in-situ space system fabrication. Typically, the cost of an optical system is driven by the size and mass of the primary aperture. The ideal system is a cloud of spatially disordered dust-like objects that can be optically manipulated: it is highly reconfigurable, fault-tolerant, and allows very large aperture sizes at low cost. This new concept is based on recent understandings in the physics of optical manipulation of small particles in the laboratory and the engineering of distributed ensembles of spacecraft swarms to shape an orbiting cloud of micron-sized objects. In the same way that optical tweezers have revolutionized micro- and nano-manipulation of objects, our breakthrough concept will enable new large scale NASA mission applications and develop new technology in the areas of Astrophysical Imaging Systems and Remote Sensing because the cloud can operate as an adaptive optical imaging sensor. While achieving the feasibility of constructing one single aperture out of the cloud is the main topic of this work, it is clear that multiple orbiting aerosol lenses could also combine their power to synthesize a much larger aperture in space to enable challenging goals such as exo-planet detection. Furthermore, this effort could establish feasibility of key issues related to material properties, remote manipulation, and autonomy characteristics of cloud in orbit. There are several types of endeavors (science missions) that could be enabled by this type of approach, i.e. it can enable new astrophysical imaging systems, exo-planet search, large apertures allow for unprecedented high resolution to discern continents and important features of other planets, hyperspectral imaging, adaptive systems, spectroscopy imaging through limb, and stable optical systems from Lagrange-points. Furthermore, future micro-miniaturization might hold promise of a further extension of our dust aperture concept to other more exciting smart dust concepts with other associated capabilities. Our objective in Phase II was to experimentally and numerically investigate how to optically manipulate and maintain the shape of an orbiting cloud of dust-like matter so that it can function as an adaptable ultra-lightweight surface. Our solution is based on the aperture being an engineered granular medium, instead of a conventional monolithic aperture. This allows building of apertures at a reduced cost, enables extremely fault-tolerant apertures that cannot otherwise be made, and directly enables classes of missions for exoplanet detection based on Fourier spectroscopy with tight angular resolution and innovative radar systems for remote sensing. In this task, we have examined the advanced feasibility of a crosscutting concept that contributes new technological approaches for space imaging systems, autonomous systems, and space applications of optical manipulation. The proposed investigation has matured the concept that we started in Phase I to TRL 3, identifying technology gaps and candidate system architectures for the space-borne cloud as an aperture.

Quadrelli, Marco B.↗
DOE OSTI2013

Improving hydroturbine pressures to enhance salmon passage survival and recovery

This paper provides an overview of turbine pressure data collection and barotrauma studies relative to fish passage through large Kaplan turbines and how this information may be applied to safer fish passage through turbines. The specific objectives are to 1) discuss turbine pressures defined by Sensor Fish releases; 2) discuss what has been learned about pressure effects on fish and the factors influencing barotrauma associated with simulated turbine passage; 3) elucidate data gaps associated with fish behavior and passage that influence barotrauma during turbine passage; 4) discuss how the results of these studies have led to turbine design criteria for safer fish passage; and 5) relate this information to salmon recovery efforts and safer fish passage for Atlantic and Pacific salmonids.

42 ENGINEERING↗
DOE OSTI2024

Nanochannel electrodes facilitating interfacial transport for PEM water electrolysis

Proton-exchange membrane water electrolyzers (PEMWEs) are a promising technology for green hydrogen production; however, interfacial transport behaviors are poorly understood, hindering device performance and longevity. Here, we first utilized finite-gap electrolyzer to demonstrate the possibility of proton transfer through water in PEMWEs. The measured high-frequency resistances (HFRs) exhibit a linear trend with increasing gap distance, where extrapolation shows a lower value compared with HFRs in regular zero-gap electrolyzers, indicating that ohmic resistance could be further reduced. We introduce nanochannels to facilitate mass transport, as evidenced by both liquid-fed and vapor-fed electrolysis. Nanochannel electrodes achieve a voltage reduction of 190 mV at 9 A·cm –2 compared with the Ir-PTEs without nanochannels. Furthermore, nanochannel electrodes show negligible degradation through 100,000 accelerated-stress tests and over 2,000 h of operation at 1.8 A·cm –2 with a decay rate of 11.66 μV·h –1 . These results provide new insights into localized transport dynamics for PEMWEs and highlight the significance of interfacial engineering for electrochemical devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗