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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

A finite difference treatment of Stokes-type flows: Preliminary report

The equations Laplacian operator omega = 0, (1.1a) and omega = Laplacian operator Chi, (1.1b) describe, in suitable units, 2-D Stokes flow of an incompressible fluid occupying a domain D in which omega is the vorticity and Chi is the stream function. The flow is uniquely determined by specifying the velocity on the boundary B of D, a condition which leads to specifying the stream function Chi and its normal derivative Chi sub n on B. A mathematically similar problem arises in describing the equilibrium of a flat plate in structural mechanics where a related 1-D problem by finite difference or finite element methods is to introduce effective methods for imposing the boundary conditions through which (1.1a) is coupled to (1.1b). These models thus provide a simple starting point for examining the general treatment of boundary conditions for more general time dependent Navier-Stokes incompressible flows. For the purpose of discussion it is assumed that D is a square domain. A standard finite difference method to solve (1.1) is to introduce a uniform grid and then use standard five point finite difference operators to express each equation in (1.1). At any point on the boundary B a value of Chi is specified by the boundary conditions but a value of omega at the same boundary mesh point will also be required to complete the computation. Methods are discussed which overcome the difficulty in solving these problems.

Rose, M. E.↗
DOE OSTI2022

Hyper-fidelity depletion coupled with discrete pebble motion in pebble bed reactors

Pebble bed reactors have raised new interest during the past decade due to their attractive characteristics. Therefore, accurate simulations must be performed to better understand these systems and ensure optimal and safe designs. Most current methods use lower fidelity approaches with representative unit-cells or macro-zones with uniform fluxes, which have accuracy and flexibility limitations. A novel hyper-fidelity method for pebble bed reactors depletion is presented and internally couples Serpent 2 and a pseudo-motion routine. Pseudo-motion is applied handling vertical shifts of compositions in a static pebble bed, random reinsertion of used pebbles, insertion of fresh pebbles and used pebbles discarding. Associated with individual depletion to correctly determine the flux spectrum and composition in each pebble, this hyper-fidelity approach paves the way towards more accurate depletion calculation in pebble bed reactors. Using this method, a demonstration is completed on a small-scale reactor. In this application, the core reaches equilibrium, and the following data is extracted: core-wise parameters evolution, pebble-wise spatial and statistical distribution. Discarded pebbles are analyzed, and relevant information is shown. This work proves the feasibility of hyper fidelity depletion with Serpent 2, and the range of use for this method: reactor design and analysis for equilibrium and slow transients, lower fidelity methods validation and feeding fuel performance, thermal-hydraulics, or waste management models. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

Design of a loop-gap resonator with bimodal uniform fields using finite element analysis

The loop-gap resonator (LGR) was originally developed to provide a uniform microwave magnetic field on a sample for electron spin resonance (ESR) experiments. The LGR is composed of one or more loops and gaps acting as inductances and capacitances respectively. Typical LGR designs produce a uniform field on a sample at a single resonant frequency, but for certain experiments it is necessary to study the response of a material to uniform fields at multiple frequencies applied simultaneously. In this study we develop an empirical design procedure using finite element method calculations to design an asymmetric loop-gap resonator with uniform fields at two frequencies in the same sample volume and analyze the field uniformity, frequency tunability and filling factors, providing comparison to a manufactured device.

Computational electromagnetics↗
DOE OSTI2019

An iterative reconstruction algorithm for pole figure inversion using total variation regularization

This paper describes a new discrete method for inverting X-ray pole figures to estimate the orientation distribution function (ODF). The method employs the equal-volume `cubochoric' representation for uniform discretization of orientation space, SO(3). The forward-projection model is combined with an anisotropic total variation term to iteratively determine the ODF. Here, the efficacy of the new method is evaluated with both model and experimental data and compared with existing discrete and series expansion methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Dynamic scan control in STEM: spiral scans

Abstract Scanning transmission electron microscopy (STEM) has emerged as one of the foremost techniques to analyze materials at atomic resolution. However, two practical difficulties inherent to STEM imaging are: radiation damage imparted by the electron beam, which can potentially damage or otherwise modify the specimen and slow-scan image acquisition, which limits the ability to capture dynamic changes at high temporal resolution. Furthermore, due in part to scan flyback corrections, typical raster scan methods result in an uneven distribution of dose across the scanned area. A method to allow extremely fast scanning with a uniform residence time would enable imaging at low electron doses, ameliorating radiation damage and at the same time permitting image acquisition at higher frame-rates while maintaining atomic resolution. The practical complication is that rastering the STEM probe at higher speeds causes significant image distortions. Non-square scan patterns provide a solution to this dilemma and can be tailored for low dose imaging conditions. Here, we develop a method for imaging with alternative scan patterns and investigate their performance at very high scan speeds. A general analysis for spiral scanning is presented here for the following spiral scan functions: Archimedean, Fermat, and constant linear velocity spirals, which were tested for STEM imaging. The quality of spiral scan STEM images is generally comparable with STEM images from conventional raster scans, and the dose uniformity can be improved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

libwfa: Wavefunction analysis tools for excited and open‐shell electronic states

Abstract An open‐source software library for wavefunction analysis, libwfa, provides a comprehensive and flexible toolbox for post‐processing excited‐state calculations, featuring a hierarchy of interconnected visual and quantitative analysis methods. These tools afford compact graphical representations of various excited‐state processes, provide detailed insight into electronic structure, and are suitable for automated processing of large data sets. The analysis is based on reduced quantities, such as state and transition density matrices (DMs), and allows one to distill simple molecular orbital pictures of physical phenomena from intricate correlated wavefunctions. The implemented descriptors provide a rigorous link between many‐body wavefunctions and intuitive physical and chemical models, for example, exciton binding, double excitations, orbital relaxation, and polyradical character. A broad range of quantum‐chemical methods is interfaced with libwfa via a uniform interface layer in the form of DMs. This contribution reviews the structure of libwfa and highlights its capabilities by several representative use cases. This article is categorized under: Software > Quantum Chemistry Theoretical and Physical Chemistry > Spectroscopy

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Biodegradable Tragacanth Gum Based Silver Nanocomposite Hydrogels and Their Antibacterial Evaluation

In this article, biodegradable tragacanth gum (TG) biopolymer based silver nanocomposite hydrogels (SNCHs) were prepared with acrylamide as monomer using a simple redox polymerization method. TG acts as stabilizer to produce uniform and large silver nanoparticles (Ag-NPs) in presence of Terminalia chebula (TC) leaf extract in the hydrogel network. Forier transform infrared spectroscopy demonstrated the structural units of functional groups of polymeric backbone of the hydrogels. The formation of Ag-NPs in TG based hydrogels was confirmed by UV–Vis spectra. The morphology of homogeneously dispersed Ag-NPs throughout hydrogel networks was confirmed by scanning electron microscopy. TEM analysis indicates that Ag-NPs with average diameters of around 5 nm formed within the hydrogel networks. The evaluation of antibacterial activity of Ag-NPs performed against gram-negative Escherichia coli and gram-positive Bacillus subtilis bacteria and obtained results proved that these newly developed hydrogels have great potential for use in wound healing as well as water purification applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Conservative fourth-order finite-volume Vlasov–Poisson solver for axisymmetric plasmas in cylindrical (r,v r ,v θ ) phase space coordinates

In this paper, a fourth-order finite-volume Vlasov–Poisson algorithm is developed for simulating axisymmetric plasma configurations in ( r , v r , v θ ) phase space coordinates. The Vlasov equation for cylindrical phase space coordinates is cast into conservation-law form and is discretized on a structured grid. The conservative finite-volume discretization is based on fifth-order upwind reconstructions of the distribution function and a fourth-order quadrature rule that accounts for transverse variations of fluxes along control volume surfaces. High-order specular reflection boundary conditions enable high-fidelity treatment of plasma distribution functions at the axis and at wall boundaries. The numerical method is applied to simulate a confined uniform neutral gas to assess convergence properties for an equilibrium system in which effects of finite-temperature and acceleration due to centrifugal and Coriolis forces are present. The discretization is also applied to a Z-pinch configuration to study electrostatic ion confinement and the dynamics of the associated breathing mode. Simulations show that the ion distribution function exhibits non-Maxwellian features and that a temperature anisotropy develops and is sustained. Finally, the finite-volume implementation is demonstrated to converge at fourth-order for both applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Highly Ordered Mesoporous Bimetallic Phosphides as Efficient Oxygen Evolution Electrocatalysts

Oxygen evolution from water using earth abundant transition metal based catalysts is of importance for the commercialization of water electrolyzer. Herein, we report a novel hard templating method to synthesize transition metal phosphides with uniform shape and size. By virtue of the structural feature, synergistic effect among metals and the in situ formed active species, the as-prepared phosphides with optimized composition present enhanced electrocatalytic performance towards oxygen evolution reaction in alkaline solution. In details, the most efficient catalyst reaches a current density of 10 mA/cm2 at a potential of 1.511 V vs reversible hydrogen electrode, which is much lower than that of commercial RuO2 catalyst. Our work offers a new strategy to optimize the catalysts for water splitting by controlling the morphology and composition.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

Quantifying the triboelectric series

Triboelectrification is a well-known phenomenon that commonly occurs in nature and in our lives at any time and any place. Although each and every material exhibits triboelectrification, its quantification has not been standardized. A triboelectric series has been qualitatively ranked with regards to triboelectric polarization. Here, we introduce a universal standard method to quantify the triboelectric series for a wide range of polymers, establishing quantitative triboelectrification as a fundamental materials property. By measuring the tested materials with a liquid metal in an environment under well-defined conditions, the proposed method standardizes the experimental set up for uniformly quantifying the surface triboelectrification of general materials. The normalized triboelectric charge density is derived to reveal the intrinsic character of polymers for gaining or losing electrons. This quantitative triboelectric series may serve as a textbook standard for implementing the application of triboelectrification for energy harvesting and self-powered sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Multiphase separation of copper nanowires

Here, this communication reports a new method to purify copper nanowires with nearly 100% yield from undesired copper nanoparticle side-products formed during batch processes of copper nanowire synthesis. Also, this simple separation method can yield large quantities of long, uniform, high-purity copper nanowires to meet the requirements of nanoelectronics applications as well as provide an avenue for purifying copper nanowires in the industrial scale synthesis of copper nanowires, a key step for commercialization and application of nanowires.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effect of cobalt doping on structural and optical properties of ZnO nanoparticles

Cobalt doped ZnO nanoparticles of uniform sizes were prepared by a chemical method using ZnCl{sub 2} and NaOH as the source materials. The formation of Co-doped ZnO nanoparticles was confirmed by transmission electron microscopy (TEM), high resolution TEM (HR-TEM) and selected area electron diffraction (SAED) studies. The optical properties of obtained products were examined using room temperature UV-visible and FTIR spectroscopy. SAED of cobalt doped ZnO nanoparticles shows homogeneous distribution of nanoparticles with hexagonal structure. The HRTEM image of the Co-doped ZnO nanoparticles reveals a clear lattice spacing of 0.52 nm corresponding to the interplanar spacing of wurtzite ZnO (002) plane. The absorption band at 857 cm{sup −1} in FTIR spectra confirmed the tetrahedral coordination of Zn and a shift of absorption peak to shorter wavelength region and decrease in absorbance with Co doping.is observed in UV-Visible spectra.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

One-dimensional nonlinear theory for rectangular helix traveling-wave tube

A 1-D nonlinear theory of a rectangular helix traveling-wave tube (TWT) interacting with a ribbon beam is presented in this paper. The RF field is modeled by a transmission line equivalent circuit, the ribbon beam is divided into a sequence of thin rectangular electron discs with the same cross section as the beam, and the charges are assumed to be uniformly distributed over these discs. Then a method of computing the space-charge field by solving Green's Function in the Cartesian Coordinate-system is fully described. Nonlinear partial differential equations for field amplitudes and Lorentz force equations for particles are solved numerically using the fourth-order Runge-Kutta technique. The tube's gain, output power, and efficiency of the above TWT are computed. The results show that increasing the cross section of the ribbon beam will improve a rectangular helix TWT's efficiency and reduce the saturated length.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

An improved method for determining carrier densities via drive level capacitance profiling

In this paper, we demonstrate that an analytic relationship between coefficients in the Taylor expansion of the junction capacitance can be exploited to yield more precise determinations of carrier densities in drive level capacitance profiling (DLCP). Improvements are demonstrated on data generated according to the DLCP theory and in measurements performed on a CuIn x Ga 1–x Se 2 device. We argue that the improved DLCP method is especially important for non-uniform devices, which are more susceptible to noise in the capacitance data used in DLCP because they require that the amplitude of the drive level be restricted. Importantly, the analysis does not require the collection of any data other than what is typically collected during a DLCP measurement while employing fewer independent parameters than the model that is typically used in DLCP. Finally and thus, we expect that it will be readily adoptable by those who perform DLCP measurements.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

SDSS-IV MaStar: [α/Fe] for the MaNGA Stellar Library from synthetic model spectra

ABSTRACT We calculate the α-enhancement ratio [α/Fe] for the Mapping Nearby Galaxies at APO (MaNGA) Stellar Library (MaStar) while also fitting for the fundamental atmospheric parameters effective temperature, surface gravity, and metallicity – Teff, log g, [Fe/H]. This approach builds upon a previous catalogue of stellar parameters, whereby only the fundamental atmospheric parameters are fit with solar-scaled models. Here, we use the same Markov Chain Monte Carlo method with the additional free parameter [α/Fe]. Using the full spectral fitting code pPXF, we are able to fit multiple lines sensitive to [α/Fe] for a more robust measurement. Quality flags based on the convergence of the sampler, errors in [α/Fe] and a cut in the χ2 of the model fit are used to clean the final catalogue, returning 17 214 spectra and values in the range of −0.25 < [α/Fe] < 0.48. Comparing our calculated [α/Fe] with literature values reveals a degeneracy in cool stars with log g ≥ ∼4; this comparison is then used to create an alternative and calibrated parameter set. We also plot the final catalogue in an [Fe/H] versus [α/Fe] diagram and recover the expected result of increasing [α/Fe] with decreasing [Fe/H] for Milky Way disc-halo stars. We apply our method to a subsample of spectra of uniform resolution and higher signal to noise that finds that our results are independent of this higher signal to noise. In the context of stellar population models, we are able to cover a parameter space for the creation of intermediate to old age models at solar-scaled [α/Fe], high [Fe/H] and enhanced [α/Fe], low [Fe/H].

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Proton energy relaxation in an electron gas in a uniform magnetic field

Energy relaxation of single protons in an ultracold electron gas in the presence and absence of a uniform magnetic field is studied by the method of molecular dynamics. For the case with a magnetic field, the situation is considered in which the electron Larmor radius is much smaller than the classical minimal approach distance. The calculations are performed for electron densities of 10{sup 8}–10{sup 9} cm{sup –3}, magnetic fields of В = 1–3 T, electron temperatures of 10–50 K, and proton energies of 100–300 000 K.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

An Angular Method with Position Control for Block Mesh Squareness Improvement

We optimize a target function de ned by angular properties with a position control term for a basic stencil with a block-structured mesh, to improve element squareness in 2D and 3D. Comparison with the condition number method shows that besides a similar mesh quality regarding orthogonality can be achieved as the former does, the new method converges faster and provides a more uniform global mesh spacing in our numerical tests.

97 MATHEMATICS AND COMPUTING↗