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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Atomic-scale observation of structural and electronic orders in the layered compound α-RuCl 3

A pseudospin-1/2 Mott phase on a honeycomb lattice is proposed to host the celebrated two-dimensional Kitaev model which has an elusive quantum spin liquid ground state, and fascinating physics relevant to the development of future templates towards topological quantum bits. Here we report a comprehensive, atomically resolved real-space study by scanning transmission electron and scanning tunnelling microscopies on a novel layered material displaying Kitaev physics, -RuCl3. Our local crystallography analysis reveals considerable variations in the geometry of the ligand sublattice in thin films of -RuCl3 that opens a way to realization of a spatially inhomogeneous magnetic ground state at the nanometre length scale. Using scanning tunnelling techniques, we observe the electronic energy gap of 0.25 eV and intra-unit cell symmetry breaking of charge distribution in individual -RuCl3 surface layer. The corresponding charge-ordered pattern has a fine structure associated with two different types of charge disproportionation at Cl-terminated surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Some observations on uranium carbide alloy/tungsten compatibility

Chemical compatibility between both pure and thoriated tungsten and uranium carbide alloys was studied at 1800 C for up to 3300 hours. Alloying with zirconium carbide appeared to widen the homogeneity range of uranium carbide, making additional carbon available for reaction with the tungsten. Reaction layers were formed both by vapor phase reaction and by physical contact, producing either or both UWC2 and W2C, dependent upon the phases present in the starting fuel alloy. Formation of UWC2 results in slow growth of the reaction layer with time, while W2C reaction layers grow rapidly, allowing equilibrium to be reached in less than 2500 hours at 1800 C. The presence of a thermal gradient had no effect on the reactions observed nor did the presence of thoria in the tungsten clad.

Phillips, W. M.↗
NASA NTRS1972

Some observations on uranium carbide alloy/tungsten compatibility.

Results of chemical compatibility tests between both pure tungsten and thoriated tungsten run at 1800 C for up to 3300 hours with uranium carbide alloys. Alloying with zirconium carbide appeared to widen the homogeneity range of uranium carbide, making additional carbon available for reaction with the tungsten. Reaction layers were formed both by vapor phase reaction and by physical contact, producing either or both UWC2 and W2C, depending upon the phases present in the starting fuel alloy. Formation of UWC2 results in slow growth of the reaction layer with time, while W2C reaction layers grow rapidly, allowing equilibrium to be reached in less than 2500 hours at 1800 C. Neither the presence of a thermal gradient nor the presence of thoria in the tungsten clad affect the reactions observed.

Phillips, W. M.↗
DOE OSTI2024

Accelerator Physics at NSLS-II: Research Accomplishments in 2024

NSLS-II accelerator physicists advanced the operational performance and scientific capabilities of NSLS-II, providing regular lattice characterization and correction, injec tion optimization, vertical emittance control, and beam dynamics reports with corre lation analysis. We further developed advanced lattice characterization techniques and studies on impedance, beam-induced heating, and higher-harmonic RF cavity effects to support NSLS-II and its high-brightness upgrade. The assessment of free-electron laser options for the NSLS-II upgrade has been completed. We carried out comprehensive studies focused on complex bend magnets and novel efficient injection schemes for next-generation low-emittance synchrotrons. We contributed to the Electron-Ion Collider project, including Electron Storage Ring lattice design, beam diagnostics, and injector studies. The physicists participated in international collaborations, including the development of Python-based Middle Layer software, and participated in key accel erator physics workshops and scientific meetings. The main research accomplishments achieved in 2024 are summarized in this report.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

High-Performance All-Polymer Solar Cells and Photodetectors Enabled by a High-Mobility n-Type Polymer and Optimized Bulk-Heterojunction Morphology

All-polymer solar cells (all-PSCs) and all-polymer photodetectors (all-PPDs) are promising for application in flexible electronics, but their performance is greatly limited by the lack of polymer acceptors and the difficulties in morphology control. Herein, we report the use of a high-mobility n-type polymer semiconductor, PNDI-DTBT, for fabricating high-performance all-PSCs and all-PPDs. By pairing PNDI-DTBT with a matched polymer donor, a prominent power conversion efficiency of 8.5% was obtained in all-PSCs, demonstrating the great potential of high-mobility n-type polymers with a conventional donor–acceptor skeleton for photovoltaic application. Moreover, all-PPDs with a low dark current density of 1.32 × 10 –8 A cm –2 at –0.1 V bias and a high specific detectivity of 4.77 × 10 12 Jones were achieved, which belong to the best results of organic photodetectors. Morphology investigations revealed that the formation of a bicontinuous interpenetrating network with optimal phase separation scale, high domain purity, and preferential vertical composition distribution in the bulk-heterojunction active layer contribute to the remarkable device performance. Furthermore, these results suggest that combining high-mobility n-type polymers and morphology optimization is fruitful to achieving high-performance all-PSCs and all-PPDs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structure and Dispersion of Free and Grafted Polymer in Nanoparticle Organic Hybrid Materials-Based Solutions by Small-Angle Neutron Scattering

Liquid-like Nanoscale Organic Hybrid Materials or NOHMs consisting of polymer grafted nanoparticles have shown great promise in applications, such as electrochemistry and gas separation, due to their enhanced conductivity, tunability, and negligible vapor pressure. Recently, NOHMs are considered to be used as novel electrolytes in Redox Flow Batteries (RFBs). However, to employ NOHMs in redox flow batteries as electrolytes, it is important to understand the conformation and dispersion of NOHMs in the electrochemical milieu. In this work, we report the use of small-angle neutron scattering to probe the structure and dispersion of Jeffamine M2070 polymer grafted to a SiO 2 nanoparticle in an aqueous solution with and without the presence of a supporting electrolyte. Our results indicate that, in the aqueous environment, there exists a large amount of free polymer in the solution that is not grafted to the functionalized nanoparticles. These protonated free polymers, dispersed in the aqueous solvent, may also strongly interact with the grafted polymer layer and greatly affect the neat structure of NOHMs. Thus, there also exist polymers identified as “interacting” polymers to distinguish them from tethered or truly free polymers in the fluid system. The presence of supporting electrolyte shows a greater effect on the structure of NOHMs-based fluid as it not only alters the structure of the free polymer but also hinders the interaction of the polymer with the functionalized nanoparticles. Moreover, the change in the interaction of the Jeffamine M2070 with the functionalized nanoparticles due to the addition of supporting electrolyte has revealed a drastic change in the viscosities of NOHM solutions. Overall, the dispersion of the free polymer, the interaction of the interacting polymer with grafted polymer, and the change in conformation of free polymer and grafted layers with the addition of supporting electrolyte provide valuable insight into the overall scenario of the electrochemical environment of NOHMs. These results can be applied to fine-tune the structure of liquid-like NOHMs and will aid in a better understanding of their performance as potential electrolytes in RFBs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

First Principles Investigation of the Magnetic, Magnetoelectric, and Optical Properties of Double Perovskites Containing Ions of Transition Metals LaPbTSbO{sub 6} (T = Fe, Co, Ni)

Within the first principles approach implemented in the VASP package, a correlation between magnetic, electronic, polarization, and optical properties, on the one hand, and the structural ordering of cations, on the other hand, is investigated in double perovskites LaPbTSbO{sub 6} (T = Fe, Co, Ni). Two types of cation ordering are considered: simultaneous layered (LL) and checkerboard (RR) ordering of both cations. These two types of ordering are chosen due to their significance; namely, the ordering RR is one of the most implementable types of cation ordering in double perovskites, and compounds with layered ordering can be considered as a heterostructure consisting of periodically alternating metal–nonmagnetic metal layers, which is of interest for experimental synthesis and investigation. It is found that the type of cation ordering in compounds with T = Fe and Ni radically changes the magnetic and/or electronic properties of the compound. Moreover, it is found that low-symmetry stable phases are polar for both types of cation ordering, and the values of spontaneous polarization are evaluated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Environmental Protection Coating System for Refractory Metal Alloys (EPCS for RMAs)

As part of ARPA-E’s Ultra High Temperature Impervious Materials Advancing Turbine Efficiency (UITIMATE) program, this project aims to develop an environmental protection coating system (EPCS) for refractory metal alloys (RMAs) – which will provide radical improvement in long term protection for ultra-high temperature refractory metal components in harsh gas-turbine environments. The drive for higher fuel efficiency and higher core power of gas turbines used in electric power generation and in aircraft propulsion requires higher peak operation temperatures. The temperature capability of state-of-the-art materials cannot meet the new requirements. Refractory metal alloys have desirable capabilities for achieving the required peak temperatures, but most of them are subject to oxidation in the gas turbine environment. Thus, there is a strong need to develop novel environmental protective coatings that enable the refractory metals to operate in an ultra-high temperature engine environment. This project is composed of four major technical innovations that can provide a potentially transformational solution in providing environmental protection for refractory metal alloys over a wide range of temperature. 1) Multi-layer self-healing environmental barrier coating (EBC) that provides protection against combustion gas environment. 2) Oxidation resistant diffusion barrier (DB) on the alloy surface to enhance coating stability. 3) Synergistic integration of the multi-layer self-healing EBC with the diffusion barrier to extend coating life. 4) Guidance of physics-based modeling to accelerate coating development and optimization. Our team has successfully developed a multi-layer self-healing environmental protection coating system (EPCS) that can provide oxidation protection for commercially available molybdenum based refractory metal alloys over a wide temperature range of up to 1600 °C for fuel-efficient gas turbine applications. The team also developed a multi-layer high temperature coating design tool to accelerate coating development and optimization based on physics-based modeling. The team also engaged RTX business unite, notable Pratt and Whitney, for future commercialization of this technology. The successful completion of this Phase I effort led to the selection of performing Phase II of the program. In Phase II, the team plans to apply the EPCS in the protection of a newly discovered molybdenum-based metal alloy which has the potential of superior high temperature properties to the commercial products. Th coating will be evaluated under test conditions and environment that mimic gas turbine operation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Probing Purcell enhancement in plasmonic nanoantennas by broadband luminescent Si quantum dots

Colloidal silicon quantum dots (Si QDs) with a very broad photoluminescence (PL) band are proposed as a probe to monitor the Purcell enhancement in a plasmonic nanostructure. Si QDs placed on an arbitrary plasmonic nanostructure enable us to determine the Purcell enhancement factors in a broad spectral range (600–900 nm). As a proof-of-concept experiment, a layer of Si QDs is spin-coated on gold film-over nanosphere structures, and the Purcell enhancement is quantitatively determined from the analyses of the PL spectra and the decay rates. The method proposed in this work provides a facile approach to quantitatively measure the performance of plasmonic substrates for PL and Raman enhancements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

A viscous flow study of shock-boundary layer interaction, radial transport, and wake development in a transonic compressor

A numerical study based on the 3D Reynolds-averaged Navier-Stokes equation has been conducted to investigate the detailed flow physics inside a transonic compressor. 3D shock structure, shock-boundary layer interaction, flow separation, radial mixing, and wake development are all investigated at design and off-design conditions. Experimental data based on laser anemometer measurements are used to assess the overall quality of the numerical solution. An additional experimental study to investigate end-wall flow with a hot-film was conducted, and these results are compared with the numerical results. Detailed comparison with experimental data indicates that the overall features of the 3D shock structure, the shock-boundary layer interaction, and the wake development are all calculated very well in the numerical solution. The numerical results are further analyzed to examine the radial mixing phenomena in the transonic compressor. A thin sheet of particles is injected in the numerical solution upstream of the compressor. The movement of particles is traced with a 3D plotting package. This numerical survey of tracer concentration reveals the fundamental mechanisms of radial transport in this transonic compressor.

Hah, Chunill↗
DOE OSTI2023

Solution synthesis of two-dimensional zinc oxide (ZnO)/molybdenum disulfide (MoS 2 ) heterostructure through reactive templating for enhanced visible-light degradation of rhodamine B

Numerous inorganic materials have been identified as potential candidates for high-performance photocatalysts. However, their solar-to-energy conversion efficiencies still fail to meet commercial requirements. Here, the main hurdle is the rapid recombination of photoexcited electrons and holes in single-phase materials. A viable predicted approach to suppress charge recombination is coupling two materials to form a two-dimensional (2D) heterostructure that physically separates photoinduced electrons and holes in different layers. In this work, the heterostructure-based paradigm was tested and a scalable solution synthesis of epitaxial ZnO-MoS 2 heterostructure was developed. A 2D ZnO-MoS 2 heterostructure was synthesized under hydrothermal conditions by stabilizing intermediate Zn-hydroxide states on a functionalized MoS 2 surface. Detailed characterization showed the formation of multilayer heterostructure with MoS 2 flakes intercalated between large size ZnO plates. The performance of this heterostructure was evaluated using photocatalytic degradation of rhodamine B. A degradation efficiency of 70% was measured within 90 minutes of visible-light irradiation, almost doubling the efficiency of the corresponding single-phase materials or their physical mixtures.

2D heterostructure↗
DOE OSTI2013

A green synthesis of a layered titanate, potassium lithium titanate; lower temperature solid-state reaction and improved materials performance

A layered titanate, potassium lithium titanate, with the size range from 0.1 to 30 µm was prepared to show the effects of the particle size on the materials performance. The potassium lithium titanate was prepared by solid-state reaction as reported previously, where the reaction temperature was varied. The reported temperature for the titanate preparation was higher than 800 °C, though 600 °C is good enough to obtain single-phase potassium lithium titanate. The lower temperature synthesis is cost effective and the product exhibit better performance as photocatalysts due to surface reactivity. - Graphical abstract: Finite particle of a layered titanate, potassium lithium titanate, was prepared by solid-state reaction at lower temperature to show modified materials performance. Display Omitted - Highlights: • Potassium lithium titanate was prepared by solid-state reaction. • Lower temperature reaction resulted in smaller sized particles of titanate. • 600 °C was good enough to obtain single phased potassium lithium titanate. • The product exhibited better performance as photocatalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Square Turing patterns in reaction-diffusion systems with coupled layers

Square Turing patterns are usually unstable in reaction-diffusion systems and are rarely observed in corresponding experiments and simulations. We report here an example of spontaneous formation of square Turing patterns with the Lengyel-Epstein model of two coupled layers. The squares are found to be a result of the resonance between two supercritical Turing modes with an appropriate ratio. Besides, the spatiotemporal resonance of Turing modes resembles to the mode-locking phenomenon. Analysis of the general amplitude equations for square patterns reveals that the fixed point corresponding to square Turing patterns is stationary when the parameters adopt appropriate values.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

CrossLink: Advancements in Scalable Unstructured Mesh Generation [Slides]

Traditional mesh generation approaches are labor intensive and have limited robustness when applied to parametric design exploration and optimization of complex geometries. While automatic mesh generation approaches exist, they tend to generate tetrahedral or mixed-hybrid meshes which are generally unsuitable for physics applications with strong shock waves, thin boundary layers, and strong gradients. In addition, simulations sizes in the billions of cells are becoming more common with traditional mesh generation methods quickly reaching scalability limits. CrossLink offers a topology-based mesh generation approach with unstructured block-filling methods and a scalable mesh generation engine. In addition, CrossLink incorporates a python based API for seamless workflow integration and robust repeatability of the geometry handling and mesh generation process. This makes it ideal for parametric design study and optimization of complex geometries. Finally, future versions of CrossLink will offer a parametric mesh capability that optimizes a high-order mesh and enables reconstruction of the final mesh in memory by the physics solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Existence and Regularity Results for the Inviscid Primitive Equations with Lateral Periodicity

The article is devoted to prove the existence and regularity of the solutions of the 3D inviscid Linearized Primitive Equations (LPEs) in a channel with lateral periodicity. This was assumed in a previous work (Hamouda et al. in Discret Contin Dyn Syst Ser S 6(2):401–422, 2013) which is concerned with the boundary layers generated by the corresponding viscous problem. Although the equations under investigation here are of hyperbolic type, the standard methods do not apply because of the specificity of the hyperbolic system. A set of non-local boundary conditions for the inviscid LPEs has to be imposed at the lateral boundary of the channel making thus the system well-posed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Assessment of a hybrid finite element and finite volume code for turbulent incompressible flows

Hydra-TH is a hybrid finite-element/finite-volume incompressible/low-Mach flow simulation code based on the Hydra multiphysics toolkit being developed and used for thermal-hydraulics applications. In the present work, a suite of verification and validation (V&V) test problems for Hydra-TH was defined to meet the design requirements of the Consortium for Advanced Simulation of Light Water Reactors (CASL). The intent for this test problem suite is to provide baseline comparison data that demonstrates the performance of the Hydra-TH solution methods. The simulation problems vary in complexity from laminar to turbulent flows. A set of RANS and LES turbulence models were used in the simulation of four classical test problems. Numerical results obtained by Hydra-TH agreed well with either the available analytical solution or experimental data, indicating the verified and validated implementation of these turbulence models in Hydra-TH. Where possible, some form of solution verification has been attempted to identify sensitivities in the solution methods, and suggest best practices when using the Hydra-TH code. -- Highlights: •We performed a comprehensive study to verify and validate the turbulence models in Hydra-TH. •Hydra-TH delivers 2nd-order grid convergence for the incompressible Navier–Stokes equations. •Hydra-TH can accurately simulate the laminar boundary layers. •Hydra-TH can accurately simulate the turbulent boundary layers with RANS turbulence models. •Hydra-TH delivers high-fidelity LES capability for simulating turbulent flows in confined space.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

Time-independent hybrid enrichment for finite element solution of transient conduction–radiation in diffusive grey media

We investigate the effectiveness of the partition-of-unity finite element method for transient conduction–radiation problems in diffusive grey media. The governing equations consist of a semi-linear transient heat equation for the temperature field and a stationary diffusion approximation to the radiation in grey media. The coupled equations are integrated in time using a semi-implicit method in the finite element framework. We show that for the considered problems, a combination of hyperbolic and exponential enrichment functions based on an approximation of the boundary layer leads to improved accuracy compared to the conventional finite element method. It is illustrated that this approach can be more efficient than using h adaptivity to increase the accuracy of the finite element method near the boundary walls. The performance of the proposed partition-of-unity method is analyzed on several test examples for transient conduction–radiation problems in two space dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

CrossLink: General Overview [Slides]

Problem: Traditional mesh generation approaches are labor intensive and have limited robustness when applied to parametric design exploration and optimization of complex geometries. While automatic mesh generation approaches exist, they tend to generate tetrahedral or mixed-hybrid meshes which are generally unsuitable for physics applications with strong shock waves, thin boundary layers, and strong gradients. In addition, simulations sizes in the billions of cells are becoming more common with traditional mesh generation methods quickly reaching scalability limits. Solution: CrossLink offers a topology-based mesh generation approach with unstructured block-filling methods and a scalable mesh generation engine. In addition, CrossLink incorporates a python-based API for seamless workflow integration and robust repeatability of the geometry handling and mesh generation process. This makes it ideal for parametric design study and optimization of complex geometries. Finally, future versions of CrossLink will offer a parametric mesh capability that optimizes a high-order mesh and enables reconstruction of the final mesh in memory by the physics solver.

97 MATHEMATICS AND COMPUTING↗