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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Non-Abelian monopole in the parameter space of point-like interactions

We study non-Abelian geometric phase in N=2 supersymmetric quantum mechanics for a free particle on a circle with two point-like interactions at antipodal points. We show that non-Abelian Berry’s connection is that of SU(2) magnetic monopole discovered by Moody, Shapere and Wilczek in the context of adiabatic decoupling limit of diatomic molecule. - Highlights: • Supersymmetric quantum mechanics is an ideal playground for studying geometric phase. • We determine the parameter space of supersymmetric point-like interactions. • Berry’s connection is given by a Wu–Yang-like magnetic monopole in SU(2) Yang–Mills.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Quantum dynamics of a small symmetry breaking measurement device

Highlights: • Ferromagnetic measurement device exploits symmetry breaking to measure a spin. • Quantum interaction results in loss of phase coherence of test object. • Dynamics lead to sizeable correlation with, and enhancement of, microscopic object. • No reliable registration of pointer readings is observed after decoupling spin. - Abstract: A quantum measuring instrument is constructed that utilises symmetry breaking to enhance a microscopic signal. The entire quantum system consists of a system–apparatus–environment triad that is composed of a small set of spin-1/2 particles. The apparatus is a ferromagnet that measures the z-component of a single spin. A full quantum many-body calculation allows for a careful examination of the loss of phase coherence, the formation and amplification of system–apparatus correlations, the irreversibility of registration, the fault tolerance, and the bias of the device.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Geodesic motion around hairy black holes

In a recent paper Ovalle et al. (2021) it has been obtained new static black hole solutions with primary hairs by the Gravitational Decoupling. In this work we either study the geodesic motion of massive and massless particles around those solutions and restrict the values of the primary hairs by observational data. In particular, we obtain the effective potential, the innermost stable circular orbits, the marginally bounded orbit, and the periastron advance for time-like geodesics. In order to restrict the values taken by the primary hairs we explore their relationship with the rotation parameter of the Kerr black hole giving the same innermost stable circular orbit radius and give the numerical values for the supermassive black holes at Ark 564 and NGC 1365. The photon sphere and the impact parameter associated to null geodesics are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A space–angle DGFEM approach for the Boltzmann radiation transport equation with local angular refinement

In this paper a new method for the discretization of the radiation transport equation is presented, based on a discontinuous Galerkin method in space and angle that allows for local refinement in angle where any spatial element can support its own angular discretization. To cope with the discontinuous spatial nature of the solution, a generalized Riemann procedure is required to distinguish between incoming and outgoing contributions of the numerical fluxes. A new consistent framework is introduced that is based on the solution of a generalized eigenvalue problem. The resulting numerical fluxes for the various possible cases where neighboring elements have an equal, higher or lower level of refinement in angle are derived based on tensor algebra and the resulting expressions have a very clear physical interpretation. The choice of discontinuous trial functions not only has the advantage of easing local refinement, it also facilitates the use of efficient sweep-based solvers due to decoupling of unknowns on a large scale thereby approaching the efficiency of discrete ordinates methods with local angular resolution. The approach is illustrated by a series of numerical experiments. Results show high orders of convergence for the scalar flux on angular refinement. The generalized Riemann upwinding procedure leads to stable and consistent solutions. Further the sweep-based solver performs well when used as a preconditioner for a Krylov method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Separable projection integrals for higher-order correlators of the cosmic microwave sky: Acceleration by factors exceeding 100

We present a case study describing efforts to optimise and modernise “Modal”, the simulation and analysis pipeline used by the Planck satellite experiment for constraining general non-Gaussian models of the early universe via the bispectrum (or three-point correlator) of the cosmic microwave background radiation. We focus on one particular element of the code: the projection of bispectra from the end of inflation to the spherical shell at decoupling, which defines the CMB we observe today. This code involves a three-dimensional inner product between two functions, one of which requires an integral, on a non-rectangular domain containing a sparse grid. We show that by employing separable methods this calculation can be reduced to a one-dimensional summation plus two integrations, reducing the overall dimensionality from four to three. The introduction of separable functions also solves the issue of the non-rectangular sparse grid. This separable method can become unstable in certain scenarios and so the slower non-separable integral must be calculated instead. We present a discussion of the optimisation of both approaches. We demonstrate significant speed-ups of ≈100×, arising from a combination of algorithmic improvements and architecture-aware optimisations targeted at improving thread and vectorisation behaviour. The resulting MPI/OpenMP hybrid code is capable of executing on clusters containing processors and/or coprocessors, with strong-scaling efficiency of 98.6% on up to 16 nodes. We find that a single coprocessor outperforms two processor sockets by a factor of 1.3× and that running the same code across a combination of both microarchitectures improves performance-per-node by a factor of 3.38×. By making bispectrum calculations competitive with those for the power spectrum (or two-point correlator) we are now able to consider joint analysis for cosmological science exploitation of new data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Analysis of operator splitting errors for near-limit flame simulations

High-fidelity simulations of ignition, extinction and oscillatory combustion processes are of practical interest in a broad range of combustion applications. Splitting schemes, widely employed in reactive flow simulations, could fail for stiff reaction–diffusion systems exhibiting near-limit flame phenomena. The present work first employs a model perfectly stirred reactor (PSR) problem with an Arrhenius reaction term and a linear mixing term to study the effects of splitting errors on the near-limit combustion phenomena. Analysis shows that the errors induced by decoupling of the fractional steps may result in unphysical extinction or ignition. The analysis is then extended to the prediction of ignition, extinction and oscillatory combustion in unsteady PSRs of various fuel/air mixtures with a 9-species detailed mechanism for hydrogen oxidation and an 88-species skeletal mechanism for n-heptane oxidation, together with a Jacobian-based analysis for the time scales. The tested schemes include the Strang splitting, the balanced splitting, and a newly developed semi-implicit midpoint method. Results show that the semi-implicit midpoint method can accurately reproduce the dynamics of the near-limit flame phenomena and it is second-order accurate over a wide range of time step size. For the extinction and ignition processes, both the balanced splitting and midpoint method can yield accurate predictions, whereas the Strang splitting can lead to significant shifts on the ignition/extinction processes or even unphysical results. With an enriched H radical source in the inflow stream, a delay of the ignition process and the deviation on the equilibrium temperature are observed for the Strang splitting. On the contrary, the midpoint method that solves reaction and diffusion together matches the fully implicit accurate solution. The balanced splitting predicts the temperature rise correctly but with an over-predicted peak. For the sustainable and decaying oscillatory combustion from cool flames, both the Strang splitting and the midpoint method can successfully capture the dynamic behavior, whereas the balanced splitting scheme results in significant errors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Magnetocaloric effect in gadolinium-oxalate framework Gd{sub 2}(C{sub 2}O{sub 4}){sub 3}(H{sub 2}O){sub 6}⋅(0{sub ⋅}6H{sub 2}O)

Magnetic refrigerants incorporating Gd{sup 3+} ions and light organic ligands offer a good balance between isolation of the magnetic centers and their density. We synthesized the framework material Gd{sub 2}(C{sub 2}O{sub 4}){sub 3}(H{sub 2}O){sub 6}⋅0.6H{sub 2}O by a hydrothermal route and characterized its structure. The honeycomb lattice of Gd{sup 3+} ions interlinked by oxalate ligands in the (a,c) plane ensures their decoupling in terms of magnetic exchange interactions. This is corroborated by magnetic measurements indicating negligible interactions between the Gd{sup 3+} ions in this material. The magnetocaloric effect was evaluated from isothermal magnetization measurements. The maximum entropy change −ΔS{sub M}{sup max} reaches 75.9 mJ cm{sup −3} K{sup −1} (around 2 K) for a moderate field change (2 T)

36 MATERIALS SCIENCE↗
DOE OSTI2015

Au-Cu{sub 2}O core-shell nanowire photovoltaics

Semiconductor nanowires are among the most promising candidates for next generation photovoltaics. This is due to their outstanding optical and electrical properties which provide large optical cross sections while simultaneously decoupling the photon absorption and charge carrier extraction length scales. These effects relax the requirements for both the minority carrier diffusion length and the amount of semiconductor needed. Metal-semiconductor core-shell nanowires have previously been predicted to show even better optical absorption than solid semiconductor nanowires and offer the additional advantage of a local metal core contact. Here, we fabricate and analyze such a geometry using a single Au-Cu{sub 2}O core-shell nanowire photovoltaic cell as a model system. Spatially resolved photocurrent maps reveal that although the minority carrier diffusion length in the Cu{sub 2}O shell is less than 1 μm, the radial contact geometry with the incorporated metal electrode still allows for photogenerated carrier collection along an entire nanowire. Current-voltage measurements yield an open-circuit voltage of 600 mV under laser illumination and a dark diode turn-on voltage of 1 V. This study suggests the metal-semiconductor core-shell nanowire concept could be extended to low-cost, large-scale photovoltaic devices, utilizing for example, metal nanowire electrode grids coated with epitaxially grown semiconductor shells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Modifying exchange-spring behavior of CoPt/NiFe bilayer by inserting a Pt or Ru spacer

We herein explore the possibility of obtaining tunable tilted magnetic anisotropy in ordered-CoPt (5 nm)/NiFe(t{sub NiFe}) bilayers through modifying their exchange spring behavior by inserting Pt and Ru-spacers. The tuning process of tilt angle magnetization of NiFe-layer was systematically investigated by varying the Pt or Ru thickness (t{sub Pt} or t{sub Ru}) from 0 to 8 nm at different thicknesses of NiFe (t{sub NiFe} = 1.5, 4.0, and 6.0 nm). Polar magneto-optic Kerr effect (p-MOKE) studies reveal that the bilayers grown in absence of spacers exhibit almost a rectangular hysteresis loop. With the insertion of Pt-spacer, the loop becomes more and more tilted as t{sub Pt} increases; whereas, in the case of Ru-spacer, the nature of the loops is not simply changing in one direction. The estimated SQR{sub ⊥} (= θ{sub r}/θ{sub s}) values from the p-MOKE loops are found to monotonically decrease with increasing t{sub Pt} when t{sub Pt} ≦ 4 nm. In contrast, in the case of Ru-spacer, an oscillatory behavior for the SQR{sub ⊥} values is apparent when t{sub Ru} ≦ 4 nm. As a result, an oscillatory tilted angle of NiFe spin configuration was obtained in the case of Ru-spacer; while a decoupling effect was prominent for the Pt-spacer. The results of present study reveal that the insertion of Pt and Ru-spacers as an appropriate means for realizing tunable tilted magnetic anisotropy in the CoPt/NiFe exchange springs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Direct transfer and Raman characterization of twisted graphene bilayer

Twisted bilayer graphene (tBLG) is constituted of a two-graphene layer with a mismatch angle θ between the two hexagonal structures. It has recently attracted much attention—thanks to its diverse electronic and optical properties. Here, we study the tBLG fabricated by the direct transfer of graphene monolayer prepared by chemical vapor deposition (CVD) onto another CVD graphene layer remaining attached to the copper foil. We show that high quality and homogeneous tBLG can be obtained by the direct transfer which prevents interface contamination. In this situation, the top graphene layer plays a supporting mechanical role to the bottom graphene layer as confirmed by optical microscopy, scanning electron microscopy, and Raman spectroscopy measurements. The effect of annealing tBLG was also investigated using micro-Raman spectroscopy. The Raman spectra exhibit a splitting of the G peak as well as a change in the 2D band shape indicating a possible decoupling of the two monolayers. We attribute these changes to the different interactions of the top and bottom layers with the substrate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Comparison among Magnus/Floquet/Fer expansion schemes in solid-state NMR

We here revisit expansion schemes used in nuclear magnetic resonance (NMR) for the calculation of effective Hamiltonians and propagators, namely, Magnus, Floquet, and Fer expansions. While all the expansion schemes are powerful methods there are subtle differences among them. To understand the differences, we performed explicit calculation for heteronuclear dipolar decoupling, cross-polarization, and rotary-resonance experiments in solid-state NMR. As the propagator from the Fer expansion takes the form of a product of sub-propagators, it enables us to appreciate effects of time-evolution under Hamiltonians with different orders separately. While 0th-order average Hamiltonian is the same for the three expansion schemes with the three cases examined, there is a case that the 2nd-order term for the Magnus/Floquet expansion is different from that obtained with the Fer expansion. The difference arises due to the separation of the 0th-order term in the Fer expansion. The separation enables us to appreciate time-evolution under the 0th-order average Hamiltonian, however, for that purpose, we use a so-called left-running Fer expansion. Comparison between the left-running Fer expansion and the Magnus expansion indicates that the sign of the odd orders in Magnus may better be reversed if one would like to consider its effect in order.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Improved photoluminescence characteristics of order-disorder AlGaInP quantum wells at room and elevated temperatures

A set of nominally undoped CuPt-B type ordered (Al{sub x}Ga{sub 1−x}){sub 0.5}In{sub 0.5}P quantum-wells with disordered (Al{sub 0.7}Ga{sub 0.3}){sub 0.5}In{sub 0.5}P barriers were grown and characterized using transmission electron microscopy and photoluminescence spectroscopy. Such structures are potentially beneficial for light emitting devices due to the possibility of greater carrier confinement, reduced scattering into the indirect valleys, and band-offset adjustment beyond what is possible with strain and composition. Furthermore, the possibility of independently tuning the composition and the order-parameter of the quantum-well allows for the decoupling of the carrier confinement and the aluminum content and aids in the identification of carrier loss mechanisms. In this study, sharp order-disorder interfaces were achieved via the control of growth temperature between 650 °C and 750 °C using growth pauses. Improved high-temperature (400 K) photoluminescence intensity was obtained from quantum-wells with ordered Ga{sub 0.5}In{sub 0.5}P as compared to disordered Ga{sub 0.5}In{sub 0.5}P due to greater confinement. Additionally, in the ordered samples with a higher Al/Ga ratio to counter the band-gap reduction, the photoluminescence intensity at high temperature was as bright as that from conventional disordered heterostructures and had slightly improved wavelength stability. Room-temperature time-resolved luminescence measurements indicated a longer radiative lifetime in the ordered quantum-well with reduced scattering into the barrier. These results show that in samples of good material quality, the property controlling the luminescence intensity is the carrier confinement and not the presence of ordering or the aluminum content.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Multicomponent diffusion in molten salt LiF-BeF{sub 2}: Dynamical correlations and Maxwell–Stefan diffusivities

Applying Green–Kubo formalism and equilibrium molecular dynamics (MD) simulations, we have studied the dynamic correlation, Onsager coeeficients and Maxwell–Stefan (MS) Diffusivities of molten salt LiF-BeF{sub 2}, which is used as coolant in high temperature reactor. All the diffusive flux correlations show back-scattering or cage dynamics which becomes pronouced at higher temperature. Although the MS diffusivities are expected to depend very lightly on the composition due to decoupling of thermodynamic factor, the diffusivity Đ{sub Li-F} and Đ{sub Be-F} decreases sharply for higher concentration of LiF and BeF{sub 2} respectively. Interestingly, all three MS diffusivities have highest magnitude for eutectic mixture at 1000K (except Đ{sub Be-F} at lower LiF mole fraction) which is desirable from coolant point of view. Although the diffusivity for positive-positive ion pair is negative it is not in violation of the second law of thermodynamics as it satisfies the non-negative entropic constraints.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optical microcavities enhance the exciton coherence length and eliminate vibronic coupling in J-aggregates

The properties of polaritons in J-aggregate microcavities are explored using a Hamiltonian which treats exciton-vibrational coupling and exciton-photon coupling on equal footing. When the cavity mode is resonant with the lowest-energy (0-0) transition in the J-aggregate, two polaritons are formed, the lowest-energy polariton (LP) and its higher-energy partner (P{sub 1}), separated by the Rabi splitting. Strong coupling between the material and cavity modes leads to a decoupling of the exciton and vibrational degrees of freedom and an overall reduction of disorder within the LP. Such effects lead to an expanded material coherence length in the LP which leads to enhanced radiative decay rates. Additional spectral signatures include an amplification of the 0-0 peak coincident with a reduction in the 0-1 peak in the photoluminescence spectrum. It is also shown that the same cavity photon responsible for the LP/P{sub 1} splitting causes comparable splittings in the higher vibronic bands due to additional resonances between vibrationally excited states in the electronic ground state manifold and higher energy vibronic excitons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Poynting flux dominated jets challenged by their photospheric emission

One of the key open question for gamma-ray bursts (GRBs) jets, is the magnetization of the outflow. Here we consider the photospheric emission of Poynting flux dominated outflows, when the dynamics is mediated by magnetic reconnection. We show that thermal three-particle processes, responsible for the thermalization of the plasma, become inefficient far below the photosphere. Conservation of the total photon number above this radius, combined with Compton scattering below the photosphere enforces kinetic equilibrium between electrons and photons. This, in turn, leads to an increase in the observed photon temperature, which reaches ≳ 8 MeV (observed energy) when decoupling the plasma at the photosphere. This result is weakly dependent on the free model parameters. The predicted peak energy is more than an order of magnitude higher than the observed peak energy of most GRBs, which puts strong constraints on the magnetization of these outflows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Coupling of microwave magnetic dynamics in thin ferromagnetic films to stripline transducers in the geometry of the broadband stripline ferromagnetic resonance

We constructed a quasi-analytical self-consistent model of the stripline-based broadband ferromagnetic resonance (FMR) measurements of ferromagnetic films. Exchange-free description of magnetization dynamics in the films allowed us to obtain simple analytical expressions. They enable quick and efficient numerical simulations of the dynamics. With this model, we studied the contribution of radiation losses to the ferromagnetic resonance linewidth, as measured with the stripline FMR. We found that for films with large conductivity of metals the radiation losses are significantly smaller than for magneto-insulating films. Excitation of microwave eddy currents in these materials contributes to the total microwave impedance of the system. This leads to impedance mismatch with the film environment resulting in decoupling of the film from the environment and, ultimately, to smaller radiation losses. We also show that the radiation losses drop with an increase in the stripline width and when the sample is lifted up from the stripline surface. Hence, in order to eliminate this measurement artefact, one needs to use wide striplines and introduce a spacer between the film and the sample surface. The radiation losses contribution is larger for thicker films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Constant-time 2D and 3D through-bond correlation NMR spectroscopy of solids under 60 kHz MAS

Establishing connectivity and proximity of nuclei is an important step in elucidating the structure and dynamics of molecules in solids using magic angle spinning (MAS) NMR spectroscopy. Although recent studies have successfully demonstrated the feasibility of proton-detected multidimensional solid-state NMR experiments under ultrafast-MAS frequencies and obtaining high-resolution spectral lines of protons, assignment of proton resonances is a major challenge. In this study, we first re-visit and demonstrate the feasibility of 2D constant-time uniform-sign cross-peak correlation (CTUC-COSY) NMR experiment on rigid solids under ultrafast-MAS conditions, where the sensitivity of the experiment is enhanced by the reduced spin-spin relaxation rate and the use of low radio-frequency power for heteronuclear decoupling during the evolution intervals of the pulse sequence. In addition, we experimentally demonstrate the performance of a proton-detected pulse sequence to obtain a 3D {sup 1}H/{sup 13}C/{sup 1}H chemical shift correlation spectrum by incorporating an additional cross-polarization period in the CTUC-COSY pulse sequence to enable proton chemical shift evolution and proton detection in the incrementable t{sub 1} and t{sub 3} periods, respectively. In addition to through-space and through-bond {sup 13}C/{sup 1}H and {sup 13}C/{sup 13}C chemical shift correlations, the 3D {sup 1}H/{sup 13}C/{sup 1}H experiment also provides a COSY-type {sup 1}H/{sup 1}H chemical shift correlation spectrum, where only the chemical shifts of those protons, which are bonded to two neighboring carbons, are correlated. By extracting 2D F1/F3 slices ({sup 1}H/{sup 1}H chemical shift correlation spectrum) at different {sup 13}C chemical shift frequencies from the 3D {sup 1}H/{sup 13}C/{sup 1}H spectrum, resonances of proton atoms located close to a specific carbon atom can be identified. Overall, the through-bond and through-space homonuclear/heteronuclear proximities determined from the 3D {sup 1}H/{sup 13}C/{sup 1}H experiment would be useful to study the structure and dynamics of a variety of chemical and biological solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Communication: A simplified coupled-cluster Lagrangian for polarizable embedding

A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗