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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 OSTI2019

Structural and Reorientational Dynamics of Tetrahydroborate (BH4-) and Tetrahydrofuran (THF) in a Mg(BH4)2 3THF Adduct: Neutron-Scattering Characterization

Metal borohydrides are considered promising materials for hydrogen storage applications due to their high volumetric and gravimetric hydrogen density. Recently, different Lewis bases have been complexed with Mg(BH4)2 in efforts to improve hydrogenation/dehydrogenation properties. Notably, Mg(BH4)2 xTHF adducts involving tetrahydrofuran (THF; C4H8O) have proven to be especially interesting. This work focuses on exploring the physicochemical properties of the THF-rich Mg(BH4)2 3THF adduct using neutron-scattering methods and molecular DFT calculations. Structural analysis, based on neutron diffraction measurements of Mg(11BH4)2 3TDF (D-deuterium), has confirmed a lowering of the symmetry upon cooling, from monoclinic C2/c to P[1 with combining macron] via a triclinic distortion. Vibrational properties are strongly influenced by the THF environment, showing a splitting in spectral features as a result of changes in the bond lengths, force constants, and lowering of the overall symmetry. Interestingly, the orientational mobilities of the BH4- anions obtained from quasielastic neutron scattering (QENS) are not particularly sensitive to the presence of THF and compare well with the mobilities of BH4- anions in unsolvated Mg(BH4)2. The QENS data point to uniaxial 180 degree jump reorientations of the BH4- anions around a preferred C2 anion symmetry axis. The THF rings are also found to be orientationally mobile, undergoing 180 degree reorientational jumps around their C2 molecular symmetry axis with jump frequencies about an order of magnitude lower than those for the BH4- anions. In contrast, no dynamical behavior of the THF rings is observed with QENS for a more THF-deficient 2Mg(BH4)2 THF adduct. This lack of comparable THF mobility may reflect a stronger Mg2+-THF bonding interaction for lower THF/Mg(BH4)2 stoichiometric ratios, which is consistent with DFT calculations showing a decrease in the binding energy with each additional THF ring in the adduct. Based on the combined experimental and computational results, we propose that combining THF and Mg(BH4)2 is beneficial to (i) preventing weakly bound THF from coming free from the Mg2+ cation and reducing the concentration of any unwanted impurity in the hydrogen and (ii) disrupting the stability of the crystalline phase, leading to a lower melting point and enhanced kinetics for any potential hydrogen storage applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Models of bars − II. Exponential profiles

ABSTRACT We present a new model for galactic bars with exponentially falling major axis luminosity profiles and Gaussian cross-sections. This is based on the linear superposition of Gaussian potential–density pairs with an exponential weight function, using an extension of the method originally introduced by Long & Murali. We compute the density, potential, and forces, using Gaussian quadrature. These quantities are given as explicit functions of position. There are three independent scaled bar parameters that can be varied continuously to produce bespoke bars of a given mass and shape. We categorize the effective potential by splitting a reduced parameter space into six regions. Unusually, we find bars with three stable Lagrange points on the major axis are possible. Our model reveals a variety of unexpected orbital structure, including a bifurcating x1 orbit coexisting with a stable x4 orbit. Propeller orbits are found to play a dominant role in the orbital structure, and we find striking similarities between our bar configuration and the model of Kaufmann & Contopoulos. We find a candidate orbital family, sired from the propeller orbits, that may be responsible for the observed high-velocity peaks in the Milky Way’s bar. As a cross-check, we inspect, for the first time, the proper motions of stars in the high-velocity peaks, which also match our suggested orbital family well. This work adds to the increasing body of evidence that real galactic bars may be supported at least partly by propeller orbits rather than solely by elliptical-like orbits of the x1 family.

McGough, D. P.↗
DOE OSTI2025

Vibrational Signatures of Electronic Properties in Renewable-Energy Catalysis

The objective of this research program is to discover and develop new approaches for ab initio computational simulations of molecular motion. Specifically, this program aims to decipher the connection between the underlying electronic structure and the accordant molecular vibrations in reactive ions and radicals for renewable-energy purposes. Recent experimental progress in ion sources and optical spectroscopies has unearthed considerable new inner-sphere detail for these complexes, but the connection between these spectral signatures and mechanistic information often remains elusive, to the continued frustration of experimentalists. For this purpose, new anharmonic vibrational frequency methods, along with a publicly deployed software package, will be developed. Working closely with committed experimental collaborators, this conceptual and computational framework will be used to explain the results of new spectroscopy experiments, focusing specifically on the inner-shell mechanisms of renewable-energy catalysis. The oxidation half of catalytic water-splitting chemistry will be a central focus, along with fundamental studies of the manner in which strong ions and radicals activate solvent as a chemical species. The resulting products of the research program will include openly available software and algorithms for the ab initio simulation of challenging vibrational spectra, as well as critical mechanistic insight into energy-focused catalytic processes that are opaque to other existing analytical techniques.

42 ENGINEERING↗
DOE OSTI2025

Toward Higher-order Accuracy in Self-gravitating Hydrodynamics

High-order algorithms have emerged in numerical astrophysics as a promising avenue to reduce truncation error (proportional to a power of the linear resolution Δ x ) with only a moderate increase to computational expense. Significant effort has been placed in the development of finite-volume algorithms for (magneto)hydrodynamics; however, state-of-the-art astrophysical simulations tightly couple a plenitude of physics, additionally including gravity, photon transport, cosmic-ray transport, chemistry, and/or diffusion, to name a few. Algorithms frequently operator-split this additional physics (often a first-order error in time) and/or adopt a model wherein their evaluation is limited to second-order accuracy in space. In this work, we present a fourth-order-accurate finite-volume scheme for self-gravitating hydrodynamics on a uniform Cartesian grid. The method supplies source terms for the gravitational acceleration ( ρ g ) and gravitational energy release ( ρ v · g ) associated with fourth-order-accurate solutions to the Poisson equation. Our scheme (1) guarantees the conservation of total linear momentum while (2) decreasing (in proportion to Δ x 4 ) the effects of spurious heating and/or cooling associated with truncation error in the gravity. We demonstrate expected convergence rates for the algorithm by measuring errors in test problems evolving self-gravity modified linear waves and 3D polytropic equilibria. We test robustness of the algorithm by integrating an induced “inside-out” adiabatic collapse. We also discuss a method to smoothly downgrade the solution to second-order spatial accuracy to avoid spurious overshoots near steep density and/or pressure gradients.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1995

Category 5 problem solution using an unstructured finite volume algorithm

For the simulation of flows with complex geometries, unstructured finite volume methods have proven to be very popular, and simulations of a large number of flows have been done with good results using this approach. Since most of the simulations to date were done for steady flows, it is not clear that present unstructured finite volume algorithms can accurately track the unsteady propagation of acoustic waves in a computation. Therefore, there is a need to assess the accuracy of these methods for acoustic calculations. In this paper, we perform the numerical simulation of a very small amplitude acoustic wave incident on the non-uniform steady flow in a quasi- 1 D convergent-divergent nozzle using an unstructured finite volume algorithm with piece-wise linear, least square reconstruction, Roe flux difference splitting, and second-order MacCormack time marching. First, the spatial accuracy of the algorithm is evaluated for the steady flow by running the simulation with a sequence of successively finer meshes. Then the unsteady numerical solution with the acoustic perturbation is presented.

Bui, Trong T.↗
NASA NTRSDate not supplied

Shock-Buffet Prediction Report in Support of the High Angle Working Group at the Third Aeroelastic Prediction Workshop

This paper presents a summary of the computational shock-buffet results associated with the third Aeroelastic Prediction Workshop (AePW-3) High-Angle Working Group. The computational results are compared against experimental data collected during the Oscillating Turn Table (OTT) Benchmark Supercritical Wing (BSCW) test campaign conducted in NASA Langley Research Center Transonic Dynamics Tunnel (TDT) in early 2000. In addition to experimental forced oscillation data, unsteady pressure data was collected at a single spanwise station at transonic Mach numbers, several values of dynamic pressure, and fixed angles of attack. It is acknowledged that the current experimental data are limited, but future experiments are planned to obtain pressure data at two wingspan stations in addition to unsteady Pressure Sensitive Paint (uPSP). With that, the computational results presented here are considered to be semi-blind. The results are presented in the form of time-varying pressure coefficients, running-mean values of the pressure coefficients, Power Spectral Density (PSD) and Strouhal number computations. The results are split into two parts. In the first part, the computational results obtained by each team using their flow solvers and grids are compared. In the second part, a single computational tool was used to compute unsteady pressure on participant-generated grids. In addition, a description of each participating team’s software and methods is included.

Pawel Chwalowski↗
DOE OSTI2017

Outstanding hydrogen evolution reaction catalyzed by porous nickel diselenide electrocatalysts

To relieve our strong reliance on fossil fuels and to reduce greenhouse effects, there is an ever-growing interest in using electrocatalytic water splitting to produce green, renewable, and environment-benign hydrogen fuel via the hydrogen evolution reaction. For commercially feasible water electrolysis, it is imperative to develop electrocatalysts that perform as efficiently as Pt but using only earth-abundant commercial materials. However, the highest performance current catalysts consist of nanostructures made by using complex methods. Here we report a porous nickel diselenide (NiSe2) catalyst that is superior for water electrolysis, exhibiting much better catalytic performance than most first-row transition metal dichalcogenide-based catalysts, well-studied MoS2, and WS2-based catalysts. Indeed NiSe2 performs comparably to the state-of-the-art Pt catalysts. We fabricate NiSe2 directly from commercial nickel foam by acetic acid-assisted surface roughness engineering. To understand the origin of the high performance, we use first-principles calculations to identify the active sites. This work demonstrates the commercial possibility of hydrogen production via water electrolysis using porous bulk NiSe2 catalysts.

Zhou, Haiqing↗
DOE OSTI2024

Quantum Simulation of the First-Quantized Pauli-Fierz Hamiltonian

We provide an explicit recursive divide-and-conquer approach for simulating quantum dynamics and derive a discrete first-quantized nonrelativistic QED Hamiltonian based on the many-particle Pauli-Fierz Hamiltonian. We apply this recursive divide-and-conquer algorithm to this Hamiltonian and compare it to a concrete simulation algorithm that uses qubitization. Our divide-and-conquer algorithm, using lowest-order Trotterization, scales for fixed grid spacing as O ~ ( Λ N 2 η 2 t 2 / ϵ ) for grid size N , η particles, simulation time t , field cutoff Λ , and error ϵ . Our qubitization algorithm scales as O ~ ( N ( η + N ) ( η + Λ 2 ) t log ( 1 / ϵ ) ) . This shows that even a naive partitioning and low-order splitting formula can yield, through our divide-and-conquer formalism, superior scaling to qubitization for large Λ . We compare the relative costs of these two algorithms on systems that are relevant for applications such as the spontaneous emission of photons and the photoionization of electrons. We observe that for different parameter regimes, one method can be favored over the other. Finally, we give new algorithmic and circuit-level techniques for gate optimization, including a new way of implementing a group of multicontrolled- X gates that can be used for better analysis of circuit cost. Published by the American Physical Society 2024

Mukhopadhyay, Priyanka (ORCID:0000000164639100)↗
DOE OSTI2017

Van der Waals engineering of ferromagnetic semiconductor heterostructures for spin and valleytronics

The integration of magnetic material with semiconductors has been fertile ground for fundamental science as well as of great practical interest toward the seamless integration of information processing and storage. We create van der Waals heterostructures formed by an ultrathin ferromagnetic semiconductor CrI 3 and a monolayer of WSe 2 . We observe unprecedented control of the spin and valley pseudospin in WSe 2 , where we detect a large magnetic exchange field of nearly 13 T and rapid switching of the WSe 2 valley splitting and polarization via flipping of the CrI 3 magnetization. The WSe2 photoluminescence intensity strongly depends on the relative alignment between photoexcited spins in WSe 2 and the CrI 3 magnetization, because of ultrafast spin-dependent charge hopping across the heterostructure interface. The photoluminescence detection of valley pseudospin provides a simple and sensitive method to probe the intriguing domain dynamics in the ultrathin magnet, as well as the rich spin interactions within the heterostructure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A Possible Liquid–Liquid Transition in a Ga–In Melt Introduced into an Opal Matrix

The temperature evolution of the Ga{sub 94}In{sub 6} liquid alloy introduced into an opal matrix has been studied by the NMR method in the temperature range 300–155 K. The temperature dependences of the position and the intensity of the NMR signals from {sup 71}Ga, {sup 69}Ga, and {sup 115}In isotopes have been measured upon cooling and heating of the nanocomposite. The {sup 71}Ga NMR line has been observed to be split into two components on cooling below 176 K with a transfer of the intensity to the high-frequency component. The results demonstrate an induced by nanoconfinement shift of the eutectic point in the alloy and the liquid–liquid phase transition in the indium depleted part of the melt.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Azimuthal Anchoring Strength in Photopatterned Alignment of a Nematic

Spatially-varying director fields have become an important part of research and development in liquid crystals. Characterization of the anchoring strength associated with a spatially-varying director is difficult, since the methods developed for a uniform alignment are seldom applicable. Here we characterize the strength of azimuthal surface anchoring produced by the photoalignment technique based on plasmonic metamsaks. The measurements used photopatterned arrays of topological point defects of strength +1 and −1 in thin layers of a nematic liquid crystal. The integer-strength defects split into pairs of half-integer defects with lower elastic energy. The separation distance between the split pair is limited by the azimuthal surface anchoring, which allows one to determine the strength of the latter. The strength of the azimuthal anchoring is proportional to the UV exposure time during the photoalignment of the azobenzene layer.

36 MATERIALS SCIENCE↗
NASA NTRS1972

New laser technique for the identification of molecular transitions.

A laser technique is proposed which may be useful for the assignment of molecular spectra in the visible and infrared regions. The method is based on the resonant interaction of two monochromatic fields with a Doppler-broadened three-level system. Under the appropriate conditions the absorption line shape of one of the transitions shows a complex structure over a narrow section of the Doppler profile, and for sufficiently high laser power the line shape splits into a number of narrow peaks. Analysis of the resulting intensity pattern leads to unambiguous assignment of the angular momentum quantum numbers of the three levels involved. A simple set of rules is given to facilitate interpretation of spectra. The line shapes discussed are also relevant to monochromatic optical pumping of gases and unidirectional laser amplifiers.

Skribanowitz, N.↗
NASA NTRS1985

Pitch Angle Distributions of Solar Energetic Particles and the Local Scattering Properties of the Interplanetary Magnetic Field

An approximate solution of the Fokker-Planck equation containing pitch angle scattering and adiabatic focusing is discussed. For modest focusing effects the omnidirectional density obeys an ordinary diffusion equation with a modified diffusion coefficient. The anisotropic part of the distribution function is properly normalized and split into an even and an odd part. The even part is determined by the ratio between the scattering mean free path and the focusing length and by the degree of polarization of the magnetic field fluctuations. The odd part is determined by the deviation of the pitch angle scattering from isotropic scattering. The method supplies a powerful tool to obtain the local characteristics of pitch angle scattering. It is insensitive to long lasting solar injections and to moderate radial variations of the mean free path. The method is applied to solar particle events observed on Helio-1 and -2.

Beeck, J.↗
NASA NTRS1986

An experimental study of the aerodynamics of a NACA 0012 airfoil with a simulated glaze ice accretion

An experimental study was conducted in the Ohio State University subsonic wind tunnel to measure the detailed aerodynamic characteristics of an airfoil with a simulated glaze ice accretion. A NACA 0012 model with interchangeable leading edges and pressure taps every one percent chord was used. Surface pressure and wake data were taken on the airfoil clean, with forced transition and with a simulated glaze ice shape. Lift and drag penalties due to the ice shape were found and the surface pressure clearly showed that large separation bubbles were present. Both total pressure and split-film probes were used to measure velocity profiles, both for the clean model and for the model with a simulated ice accretion. A large region of flow separation was seen in the velocity profiles and was correlated to the pressure measurements. Clean airfoil data were found to compare well to existing airfoil analysis methods.

Bragg, M. B.↗
NASA NTRS1992

An interface tracking method applied to morphological evolution during phase change

The focus of this work is the numerical simulation of interface motion during solidification of pure materials. First, the applicability of the oft-used quasi-stationary approximation for interface motion is assessed. It is seen that such an approximation results in poor accuracy for nontrivial Stefan numbers. Solution of the full set of equations including grid movement terms yields close agreement with analytical results. Next, a generic interface tracking procedure is designed, which overcomes restrictions of single-valuedness of the interface imposed by commonly used mapping methods. This method incorporates with ease interface phenomena involving curvature, which assume importance at the smaller scales of a deformed interface. The method is then applied to study the development of a morphologically unstable phase interface. The issue of appropriate scaling has been addressed. The Gibbs-Thomson effect for curved interfaces has been included. The evolution of the interface, with the competing mechanisms of undercooling and surface tension is found to culminate in tip-splitting, cusp formation and persistent cellular development.

Shyy, W.↗
NASA NTRS1992

Recent advances in numerical simulation and control of asymmetric flows around slender bodies

The problems of asymmetric flow around slender bodies and its control are formulated using the unsteady, compressible, thin-layer or full Navier-Stokes equations which are solved using an implicit, flux-difference splitting, finite-volume scheme. The problem is numerically simulated for both locally-conical and three-dimensional flows. The numerical applications include studies of the effects of relative incidence, Mach number and Reynolds number on the flow asymmetry. For the control of flow asymmetry, the numerical simulation cover passive and active control methods. For the passive control, the effectiveness of vertical fins placed in the leeward plane of geometric symmetry and side strakes with different orientations is studied. For the active control, the effectiveness of normal and tangential flow injection and surface heating and a combination of these methods is studied.

Kandil, Osama A.↗
DOE OSTI2019

Influence of Deformation on the Energy and Optical Absorption Spectra of Fullerene C{sub 20} within the Hubbard Model

Abstract—Anticommutator Green’s functions and energy spectra of fullerene C{sub 20} with the I{sub h}, D{sub 5d}, and D{sub 3d} symmetry groups have been obtained in an analytical form within the Hubbard model and static fluctuation approximation. The energy states have been classified using the methods of group theory, and the allowed transitions in the energy spectra of fullerene C{sub 20} with the I{sub h}, D{sub 5d}, and D{sub 3d} symmetry groups have been determined. It is also shown how the energy levels of fullerene C{sub 20} with the I{sub h} symmetry group are split with the symmetry reduction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1983

Implicit conservative characteristic modeling schemes for the Euler equations - A new approach

An implicit characteristic-modeling solution scheme for the Euler equations is presented. The scheme does not require the governing equations to be written in characteristic variables or the flux terms to be split into positive and negative contributions. For the two-dimensional problem of a shock wave reflecting from a flat plate, this feature and the simple solution algorithm combine to reduce the computational work per mesh point by 40 percent from that required by a standard, central-difference, implicit, solution algorithm. Application of the method to the quasi-one-dimensional nozzle flow equations for subsonic and supersonic flows without shocks shows the method to be well-conditioned for large time steps.

Wornom, S. F.↗