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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Note: Local thermal conductivities from boundary driven non-equilibrium molecular dynamics simulations

We report non-equilibrium molecular dynamics simulations of heat transport in models of molecular fluids. We show that the “local” thermal conductivities obtained from non-equilibrium molecular dynamics simulations agree within numerical accuracy with equilibrium Green-Kubo computations. Our results support the local equilibrium hypothesis for transport properties. We show how to use the local dependence of the thermal gradients to quantify the thermal conductivity of molecular fluids for a wide range of thermodynamic states using a single simulation.

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

Local atomic structure inheritance in Ag{sub 50}Sn{sub 50} melt

Local structure inheritance signatures were observed during the alloying process of the Ag{sub 50}Sn{sub 50} melt, using high-temperature X-ray diffraction and ab initio molecular dynamics simulations. The coordination number N{sub m} around Ag atom is similar in the alloy and in pure Ag melts (N{sub m} ∼ 10), while, during the alloying process, the local structure around Sn atoms rearranges. Sn-Sn covalent bonds were substituted by Ag-Sn chemical bonds, and the total coordination number around Sn increases by about 70% as compared with those in the pure Sn melt. Changes in the electronic structure of the alloy have been studied by Ag and Sn K-edge X-ray absorption spectroscopy, as well as by calculations of the partial density of states. We propose that a leading mechanism for local structure inheritance in Ag{sub 50}Sn{sub 50} is due to s-p dehybridization of Sn and to the interplay between Sn-s and Ag-d electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Local characterization of hindered Brownian motion by using digital video microscopy and 3D particle tracking

In this article we present methods for measuring hindered Brownian motion in the confinement of complex 3D geometries using digital video microscopy. Here we discuss essential features of automated 3D particle tracking as well as diffusion data analysis. By introducing local mean squared displacement-vs-time curves, we are able to simultaneously measure the spatial dependence of diffusion coefficients, tracking accuracies and drift velocities. Such local measurements allow a more detailed and appropriate description of strongly heterogeneous systems as opposed to global measurements. Finite size effects of the tracking region on measuring mean squared displacements are also discussed. The use of these methods was crucial for the measurement of the diffusive behavior of spherical polystyrene particles (505 nm diameter) in a microfluidic chip. The particles explored an array of parallel channels with different cross sections as well as the bulk reservoirs. For this experiment we present the measurement of local tracking accuracies in all three axial directions as well as the diffusivity parallel to the channel axis while we observed no significant flow but purely Brownian motion. Finally, the presented algorithm is suitable also for tracking of fluorescently labeled particles and particles driven by an external force, e.g., electrokinetic or dielectrophoretic forces.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Conductance fluctuation of edge-disordered graphene nanoribbons: Crossover from diffusive transport to Anderson localization

Conductance fluctuation of edge-disordered graphene nanoribbons (ED-GNRs) is examined using the non-equilibrium Green's function technique combined with the extended Hückel approximation. The mean free path λ and the localization length ξ of the ED-GNRs are determined to classify the quantum transport regimes. In the diffusive regime where the length L{sub c} of the ED-GNRs is much longer than λ and much shorter than ξ, the conductance histogram is given by a Gaussian distribution function with universal conductance fluctuation. In the localization regime where L{sub c}≫ξ, the histogram is no longer the universal Gaussian distribution but a lognormal distribution that characterizes Anderson localization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Localized parallel parametric generation of spin waves in a Ni{sub 81}Fe{sub 19} waveguide by spatial variation of the pumping field

We present the experimental observation of localized parallel parametric generation of spin waves in a transversally in-plane magnetized Ni{sub 81}Fe{sub 19} magnonic waveguide. The localization is realized by combining the threshold character of parametric generation with a spatially confined enhancement of the amplifying microwave field. The latter is achieved by modulating the width of the microstrip transmission line which is used to provide the pumping field. By employing microfocussed Brillouin light scattering spectroscopy, we analyze the spatial distribution of the generated spin waves and compare it with numerical calculations of the field distribution along the Ni{sub 81}Fe{sub 19} waveguide. This provides a local spin-wave excitation in transversally in-plane magnetized waveguides for a wide wave-vector range which is not restricted by the size of the generation area.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Local CC2 response method based on the Laplace transform: Analytic energy gradients for ground and excited states

A multistate local CC2 response method for the calculation of analytic energy gradients with respect to nuclear displacements is presented for ground and electronically excited states. The gradient enables the search for equilibrium geometries of extended molecular systems. Laplace transform is used to partition the eigenvalue problem in order to obtain an effective singles eigenvalue problem and adaptive, state-specific local approximations. This leads to an approximation in the energy Lagrangian, which however is shown (by comparison with the corresponding gradient method without Laplace transform) to be of no concern for geometry optimizations. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated by application calculations devoted to a photocatalytic decarboxylation process of present interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Impact of cation-based localized electronic states on the conduction and valence band structure of Al{sub 1−x}In{sub x}N alloys

We demonstrate that cation-related localized states strongly perturb the band structure of Al{sub 1−x}In{sub x}N leading to a strong band gap bowing at low In content. Our first-principles calculations show that In-related localized states are formed both in the conduction and the valence band in Al{sub 1−x}In{sub x}N for low In composition, x, and that these localized states dominate the evolution of the band structure with increasing x. Therefore, the commonly used assumption of a single composition-independent bowing parameter breaks down when describing the evolution both of the conduction and of the valence band edge in Al{sub 1−x}In{sub x}N.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Local excitation of strongly coupled exciton-surface plasmons polaritons by a single nanoantenna

We demonstrate experimentally local coupling of light from free space to exciton-surface plasmon polaritons (X-SPPs). This is achieved by using a single, sub-wavelength gold nanowire on top of a thin silver film which is covered with a 30 nm thick layer of J-aggregating dyes in polyvinyl alcohol. We show that the nanowire acts as an antenna that resonantly scatters light to X-SPPs states with a Rabi splitting of 0.1 eV. The locally excited X-SPPs properties are studied by angle resolved spectroscopy of the far-field leaky photons and are compared to the large-scale response through Kretschmann reflection measurements and to theoretical calculations. The nanowire scattering properties are studied by dark-field scattering measurements and finite-difference time-domain simulations. This method to locally excite X-SPPs can potentially be useful for future applications of hybrid light matter states.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Local nonlinear rf forces in inhomogeneous magnetized plasmas

The local nonlinear forces induced by radio frequency (rf) waves are derived in inhomogeneous magnetized plasmas, where the inhomogeneity exists in the rf fields, in the static magnetic field as well as in the equilibrium density and temperature. The local parallel force is completely resonant, but a novel component dependent on those inhomogeneities is obtained as the result of the inhomogeneous transport of parallel resonant-absorbed momentum by the nonlinear perpendicular drift flux. In the local poloidal force, the component induced by the inhomogeneity of rf power absorption is also confirmed and it can be recognized as the residual effect from the incomplete cancellation between the rate of the diamagnetic poloidal momentum gain and the Lorentz force due to the radial diffusion-like flux. The compact expression for radial force is also obtained for the first time, whose nonresonant component is expressed as the sum of the ponderomotive force on particles and the gradients of the nonresonant perpendicular pressure and of the nonresonant momentum flux due to the finite temperature effect. Numerical calculations in a 1-D slab model show that the resonant component dependent on the inhomogeneities may be significant when the ion absorption dominates the resonant wave-particle interaction. A quantitative estimation shows that the novel component in the parallel force is important to understand the experiments of the ion-cyclotron-frequency mode-conversion flow drive.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Optical density of states in ultradilute GaAsN alloy: Coexistence of free excitons and impurity band of localized and delocalized states

Optically active states in liquid phase epitaxy-grown ultra-dilute GaAsN are studied. The feature-rich low temperature photoluminescence spectrum has contributions from excitonic band states of the GaAsN alloy, and two types of defect states—localized and extended. The degree of delocalization for extended states both within the conduction and defect bands, characterized by the electron temperature, is found to be similar. The degree of localization in the defect band is analyzed by the strength of the phonon replicas. Stronger emission from these localized states is attributed to their giant oscillator strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Localized states of a semi-infinite zigzag graphene sheet with impurity lines

The localized states of a semi-infinite zigzag graphene sheet are studied using a tight-binding model that allows for the inclusion of either one or two lines of impurities. These impurity lines of atoms are placed in rows labeled as n (n=1, 2, 3, …), where n=1 is the free edge. The localized defect modes associated with these impurities are studied analytically and numerically within a tridiagonal matrix formalism. For one impurity line, the modes are analyzed according to the position of that line on the sheet, whereas the modes for two impurities are studied also according to their separation and their positions relative to the edge. When an impurity line is located at the edge (n=1), it is found that the edge states are modified. When the impurities are positioned away from an edge (n>1), additional localized modes are found to occur that may be relatively flat in their dispersion.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Optical energy storage and reemission based weak localization of light and accompanying random lasing action in disordered Nd{sup 3+} doped (Pb, La)(Zr, Ti)O{sub 3} ceramics

Multi-mode random lasing action and weak localization of light were evidenced and studied in normally transparent but disordered Nd{sup 3+} doped (Pb,La)(Zr,Ti)O{sub 3} ceramics. Noticeable localized zone and multi-photon process were observed under strong pumping power. A tentative phenomenological physical picture was proposed by taking account of diffusive process, photo-induced scattering, and optical energy storage process as dominant factors in elucidating the weak localization of light observed. Both the decreased transmittance (increased reflectivity) of light and the observed long lasting fading-off phenomenon supported the physical picture proposed by us.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Average local ionization energy generalized to correlated wavefunctions

The average local ionization energy function introduced by Politzer and co-workers [Can. J. Chem. 68, 1440 (1990)] as a descriptor of chemical reactivity has a limited utility because it is defined only for one-determinantal self-consistent-field methods such as the Hartree–Fock theory and the Kohn–Sham density-functional scheme. We reinterpret the negative of the average local ionization energy as the average total energy of an electron at a given point and, by rewriting this quantity in terms of reduced density matrices, arrive at its natural generalization to correlated wavefunctions. The generalized average local electron energy turns out to be the diagonal part of the coordinate representation of the generalized Fock operator divided by the electron density; it reduces to the original definition in terms of canonical orbitals and their eigenvalues for one-determinantal wavefunctions. The discussion is illustrated with calculations on selected atoms and molecules at various levels of theory.

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

Ideal quantum glass transitions: Many-body localization without quenched disorder

We explore the possibility for translationally invariant quantum many-body systems to undergo a dynamical glass transition, at which ergodicity and translational invariance break down spontaneously, driven entirely by quantum effects. In contrast to analogous classical systems, where the existence of such an ideal glass transition remains a controversial issue, a genuine phase transition is predicted in the quantum regime. This ideal quantum glass transition can be regarded as a many-body localization transition due to self-generated disorder. Despite their lack of thermalization, these disorder-free quantum glasses do not possess an extensive set of local conserved operators, unlike what is conjectured for many-body localized systems with strong quenched disorder.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Local-hybrid functional based on the correlation length

Local-hybrid functionals involve position-dependent mixing of Hartree-Fock and density-functional exchange, which should allow improved performance relative to conventional hybrids by reducing the inherent delocalization error and improving the long-range behaviour. Herein, the same-spin correlation length, obtained from the Fermi-hole radius, is used as the mixing parameter. The performance of the resulting local-hybrid functional is assessed for standard thermochemical and kinetics benchmarks. The local hybrid is shown to perform significantly better than the corresponding global hybrid in almost all cases.

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

Role of defects in BiFeO₃ multiferroic films and their local electronic structure by x-ray absorption spectroscopy

Present study reports the role of defects in the electrical transport in BiFeO₃ (BFO) multiferroic films and its local electronic structure investigated by near-edge X-ray absorption fine structure. Defects created by high energy 200 MeV Ag⁺¹⁵ ion irradiation with a fluence of ∼5 × 10¹¹ ions/cm² results in the increase in structural strain and reduction in the mobility of charge carriers and enhancement in resistive (I-V) and polarization (P-E) switching behaviour. At higher fluence of ∼5 × 10¹² ions/cm², there is a release in the structural strain due to local annealing effect, resulting in an increase in the mobility of charge carriers, which are released from oxygen vacancies and hence suppression in resistive and polarization switching. Near-edge X-ray absorption fine structure studies at Fe L₃,₂- and O K-edges show a significant change in the spectral features suggesting the modifications in the local electronic structure responsible for changes in the intrinsic magnetic moment and electrical transport properties of BFO.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Does chaos assist localization or delocalization?

We aim at a long-standing contradiction between chaos-assisted tunneling and chaos-related localization study quantum transport of a single particle held in an amplitude-modulated and tilted optical lattice. We find some near-resonant regions crossing chaotic and regular regions in the parameter space, and demonstrate that chaos can heighten velocity of delocalization in the chaos-resonance overlapping regions, while chaos may aid localization in the other chaotic regions. The degree of localization enhances with increasing the distance between parameter points and near-resonant regions. The results could be useful for experimentally manipulating chaos-assisted transport of single particles in optical or solid-state lattices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Response to “Comment on ‘General rotating quantum vortex filaments in the low-temperature Svistunov model of the local induction approximation’” [Phys. Fluids 26, 119101 (2014)]

In R. A. Van Gorder, “General rotating quantum vortex filaments in the low-temperature Svistunov model of the local induction approximation,” Phys. Fluids 26, 065105 (2014) I discussed properties of generalized vortex filaments exhibiting purely rotational motion under the low-temperature Svistunov model of the local induction approximation. Such solutions are stationary in terms of translational motion. In the Comment [N. Hietala, “Comment on ‘General rotating quantum vortex filaments in the low-temperature Svistunov model of the local induction approximation’ [Phys. Fluids 26, 065105 (2014)],” Phys. Fluids 26, 119101 (2014)], the author criticizes my paper for not including translational motion (although it was clearly stated that the filament motion was assumed rotational). As it turns out, if one is interested in studying the geometric structure of solutions (which was the point of my paper), one obtains the needed qualitative results on the structure of such solutions by studying the purely rotational case. Nevertheless, in this Response I shall discuss the vortex filaments that have both rotational and translational motions. I then briefly discuss why one might want to study such generalized rotating filament solutions, in contrast to simple the standard helical or planar examples (which are really special cases). I also discuss how one can study the time evolution of filaments which exhibit more complicated dynamics than pure translation and rotation. Doing this, one can study non-stationary solutions which initially appear purely rotational and gradually display other dynamics as the filaments evolve.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗