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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Resonant behavior in heat transfer across weak molecular interfaces

Molecular dynamics (MD) simulations are used to study, in detail, the transfer of thermal (vibrational) energy between objects with discrete vibrational spectra to those with a semi-continuum of spectra. The transfer of energy is stochastic and strongly dependent on the instantaneous separation between the bodies. The insight from the MD simulations can be captured with a simple classical model that agrees well with quantum models. This model can be used to optimize systems for efficient frequency selective energy transfer, which can be used in designing a chemical sensor through nanomechanical resonance spectroscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Gravitational lensing beyond the weak-field approximation

Gravitational lensing is considered in the full spacetime formalism of general relativity, assuming that the light rays are lightlike geodesics in a Lorentzian manifold. The review consists of three parts. The first part is devoted to spherically symmetric and static spacetimes. In particular, an exact lens map for this situation is discussed. The second part is on axisymmetric and stationary spacetimes. It concentrates on the investigation of the photon region, i.e., the region filled by spherical lightlike geodesics, in the Kerr spacetime. The photon region is of crucial relevance for the formation of a shadow. Finally, the third part briefly addresses two topics that apply to spacetimes without symmetry, namely Fermat’s principle and the exact lens map of Frittelli and Newman.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method

We present the finalized Buckingham-Hirshfeld method (BHD-DFT) for the evaluation of interaction energies of non-bonded dimers with Density Functional Theory (DFT). In the method, dispersion energies are evaluated from static multipole polarizabilities, obtained on-the-fly from Coupled Perturbed Kohn-Sham calculations and partitioned into diatomic contributions using the iterative Hirshfeld partitioning method. The dispersion energy expression is distributed over four atoms and has therefore a higher delocalized character compared to the standard pairwise expressions. Additionally, full multipolar polarizability tensors are used as opposed to effective polarizabilities, allowing to retain the anisotropic character at no additional computational cost. A density dependent damping function for the BLYP, PBE, BP86, B3LYP, and PBE0 functionals has been implemented, containing two global parameters which were fitted to interaction energies and geometries of a selected number of dimers using a bi-variate RMS fit. The method is benchmarked against the S22 and S66 data sets for equilibrium geometries and the S22x5 and S66x8 data sets for interaction energies around the equilibrium geometry. Best results are achieved using the B3LYP functional with mean average deviation values of 0.30 and 0.24 kcal/mol for the S22 and S66 data sets, respectively. This situates the BHD-DFT method among the best performing dispersion inclusive DFT methods. Effect of counterpoise correction on DFT energies is discussed.

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

Weakly relativistic and ponderomotive effects on self-focusing and self-compression of laser pulses in near critical plasmas

The spatiotemporal dynamics of high power laser pulses in near critical plasmas are studied taking in to account the effects of relativistic and ponderomotive nonlinearities. First, within one-dimensional analysis, the effects of initial parameters such as laser intensity, plasma density, and plasma electron temperature on the self-compression mechanism are discussed. The results illustrate that the ponderomotive nonlinearity obstructs the relativistic self-compression above a certain intensity value. Moreover, the results indicate the existence of the turning point temperature in which the compression process has its strongest strength. Next, the three-dimensional analysis of laser pulse propagation is investigated by coupling the self-focusing equation with the self-compression one. It is shown that in contrast to the case in which the only relativistic nonlinearity is considered, in the presence of ponderomotive nonlinearity, the self-compression mechanism obstructs the self-focusing and leads to an increase of the laser spot size.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Hierarchical cobalt-formate framework series with (4{sup 12}⋅6{sup 3})(4{sup 9}⋅6{sup 6}){sub n} (n = 1–3) topologies exhibiting slow dielectric relaxation and weak ferromagnetism

The employment of linear di-, tri-, and tetra-ammoniums has generated a hierarchy in the binodal (4{sup 12}⋅6{sup 3})(4{sup 9}⋅6{sup 6}){sub n} topologies with n = 1, 2, and 3, respectively, for the cobalt formate frameworks with increasing length of the cavities to match the ammoniums. This indicates the length-directing effect of the polyammoniums. The dynamic movements of polyammoniums between favored sites or orientations within the cavities lead to slow dielectric relaxations. All materials are spin-canted antiferromagnets in low temperatures and show reduced spontaneous magnetizations from di- and tri-, to tetra-ammoniums, because of the increased number of unique Co ions or the antiferromagnetically coupled sublattices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Improved Dyson series expansion for steady-state quantum transport beyond the weak coupling limit: Divergences and resolution

We present a general theory to calculate the steady-state heat and electronic currents for nonlinear systems using a perturbative expansion in the system-bath coupling. We explicitly demonstrate that using the truncated Dyson-series leads to divergences in the steady-state limit, thus making it impossible to be used for actual applications. In order to resolve the divergences, we propose a unique choice of initial condition for the reduced density matrix, which removes the divergences at each order. Our approach not only allows us to use the truncated Dyson-series, with a reasonable choice of initial condition, but also gives the expected result that the steady-state solutions should be independent of initial preparations. Using our improved Dyson series we evaluate the heat and electronic currents up to fourth-order in system-bath coupling, a considerable improvement over the standard quantum master equation techniques. We then numerically corroborate our theory for archetypal settings of linear systems using the exact nonequilibrium Green's function approach. Finally, to demonstrate the advantage of our approach, we deal with the nonlinear spin-boson model to evaluate heat current up to fourth-order and find signatures of cotunnelling process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Barrierless proton transfer across weak CH⋯O hydrogen bonds in dimethyl ether dimer

We present a combined computational and threshold photoelectron photoion coincidence study of two isotopologues of dimethyl ether, (DME − h{sub 6}){sub n} and (DME − d{sub 6}){sub n}n = 1 and 2, in the 9–14 eV photon energy range. Multiple isomers of neutral dimethyl ether dimer were considered, all of which may be present, and exhibited varying C–H⋯O interactions. Results from electronic structure calculations predict that all of them undergo barrierless proton transfer upon photoionization to the ground electronic state of the cation. In fact, all neutral isomers were found to relax to the same radical cation structure. The lowest energy dissociative photoionization channel of the dimer leads to CH{sub 3}OHCH{sub 3}{sup +} by the loss of CH{sub 2}OCH{sub 3} with a 0 K appearance energy of 9.71 ± 0.03 eV and 9.73 ± 0.03 eV for (DME − h{sub 6}){sub 2} and deuterated (DME − d{sub 6}){sub 2}, respectively. The ground state threshold photoelectron spectrum band of the dimethyl ether dimer is broad and exhibits no vibrational structure. Dimerization results in a 350 meV decrease of the valence band appearance energy, a 140 meV decrease of the band maximum, thus an almost twofold increase in the ground state band width, compared with DME − d{sub 6} monomer.

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

Weak production of strange particles off the nucleon

The strange particle production off the nucleon induced by neutrinos and antineutrinos is investigated at low and intermediate energies. We develop a microscopic model based on the SU(3) chiral Lagrangian. The studied mechanisms are the main source of single kaon production for (anti)neutrino energies up to 1.5 GeV. Using this model we have also studied the associated production of kaons and hyperons. The cross sections are large enough to be measured by experiments such as MINERνA, T2K and NOνA.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Dust charging and charge fluctuations in a weakly collisional radio-frequency sheath at low pressure

Models for the charging of dust particles in the bulk plasma and in the sheath region are discussed. A new model is proposed that describes collision-enhanced ion currents in the sheath. The collisions result in a substantial reduction of the negative charge of the dust. Experimental data for the dust charge in the sheath can be described by this model when a Bi-Maxwellian electron distribution is taken into account. Expressions for the dust charging rate for all considered models are presented and their influence on the rise of the kinetic dust temperature is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Kinetic description of linear wave propagation in inhomogeneous, nonstationary, anisotropic, weakly magnetized, and collisional plasma

This paper addresses the linear propagation of an electron wave in a plasma whose distribution function, at zero order in the wave amplitude, may be chosen arbitrarily, provided that it is not strongly peaked at the wave phase velocity, and that it varies very little over one wave period and one wavelength. Then, from first principles is derived an equation for the wave action density that allows for Landau damping, whose rate is calculated at first order in the variations of the wave number and frequency. Moreover, the effect of collisions is accounted for in a way that adapts to any choice for the collision operator in Boltzmann equation. The wave may also be externally driven, so that the results presented here apply to stimulated Raman scattering.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Properties of a weakly ionized NO gas sensor based on multi-walled carbon nanotubes

Nitric oxide NO is one of the major targets for environmental monitoring, but the existing NO sensors are limited by their low sensitivity and narrow test range. Here, a NO gas sensor employing multiwalled carbon nanotubes (MWCNTs) was fabricated, and its properties in NO–N{sub 2} mixture were investigated from both emission and ionization. The current I{sub e} passing through the nanotubes cathode was found to decrease with increasing NO concentration and increase linearly in different slopes with the extracting voltage U{sub e}. It is shown that the Schottky barrier of the MWCNTs calculated by I{sub e} increased with NO concentration due to the adsorption of NO gas, which restrained the electron emission and consequently weakened the ionization. The positive ion currents I{sub c} passing through the collecting electrode at different voltages of U{sub e} were found to monotonically decrease with increasing NO concentration, which was induced by both of the reduced electron emission and the consumption of the two excited metastable states N{sub 2}(A{sup 3}∑{sub u}{sup +}) and N{sub 2}(a′{sup 1}∑{sub u}{sup −}) by NO. The sensor exhibited high sensitivity at the low temperature of 30 °C. The calculated conductivity was found to be able to take place of I{sub c} for NO detection in a wide voltage range of 80–150 V U{sub e}.

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

Weak production of strange particles and η mesons off the nucleon

The strange particle production induced by (anti)neutrino off nucleon has been studied for |ΔS| = 0 and |ΔS| = 1 channels. The reactions those we have considered are for the production of single kaon/antikaon, eta and associated particle production processes. We have developed a microscopical model based on the SU(3) chiral Lagrangian. The basic parameters of the model are f{sub π}, the pion decay constant, Cabibbo angle, the proton and neutron magnetic moments and the axial vector coupling constants for the baryons octet. For antikaon production we have also included Σ*(1385) resonance and for eta production S{sub 11}(1535) and S{sub 11}(1650) resonances are included.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Harmonic growth of spherical Rayleigh-Taylor instability in weakly nonlinear regime

Harmonic growth in classical Rayleigh-Taylor instability (RTI) on a spherical interface is analytically investigated using the method of the parameter expansion up to the third order. Our results show that the amplitudes of the first four harmonics will recover those in planar RTI as the interface radius tends to infinity compared against the initial perturbation wavelength. The initial radius dramatically influences the harmonic development. The appearance of the second-order feedback to the initial unperturbed interface (i.e., the zeroth harmonic) makes the interface move towards the spherical center. For these four harmonics, the smaller the initial radius is, the faster they grow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Quantum radiation from an inertial scalar charge evolving in the de Sitter universe: Weak-field limit

We investigate the energy radiated by an inertial scalar charge evolving in the expanding Poincaré patch of de Sitter spacetime, in the framework of scalar QED perturbation theory. We approximate the transition amplitude in the small expansion parameter limit and show that the leading contribution to the radiated energy has the form of the energy radiated by an accelerated particle in Minkowski space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Site-resolved multiple-quantum filtered correlations and distance measurements by magic-angle spinning NMR: Theory and applications to spins with weak to vanishing quadrupolar couplings

We discuss and analyze four magic-angle spinning solid-state NMR methods that can be used to measure internuclear distances and to obtain correlation spectra between a spin I = 1/2 and a half-integer spin S > 1/2 having a small quadrupolar coupling constant. Three of the methods are based on the heteronuclear multiple-quantum and single-quantum correlation experiments, that is, high rank tensors that involve the half spin and the quadrupolar spin are generated. Here, both zero and single-quantum coherence of the half spins are allowed and various coherence orders of the quadrupolar spin are generated, and filtered, via active recoupling of the dipolar interaction. As a result of generating coherence orders larger than one, the spectral resolution for the quadrupolar nucleus increases linearly with the coherence order. Since the formation of high rank tensors is independent of the existence of a finite quadrupolar interaction, these experiments are also suitable to materials in which there is high symmetry around the quadrupolar spin. A fourth experiment is based on the initial quadrupolar-driven excitation of symmetric high order coherences (up to p = 2S, where S is the spin number) and subsequently generating by the heteronuclear dipolar interaction higher rank (l + 1 or higher) tensors that involve also the half spins. Due to the nature of this technique, it also provides information on the relative orientations of the quadrupolar and dipolar interaction tensors. For the ideal case in which the pulses are sufficiently strong with respect to other interactions, we derive analytical expressions for all experiments as well as for the transferred echo double resonance experiment involving a quadrupolar spin. We show by comparison of the fitting of simulations and the analytical expressions to experimental data that the analytical expressions are sufficiently accurate to provide experimental {sup 7}Li–{sup 13}C distances in a complex of lithium, glycine, and water. Discussion of the regime for which such an approach is valid is given.

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

Role of weakly bound complexes in temperature-dependence and relative rates of M x O y – + H 2 O ( M = Mo, W) reactions

Results of a systematic comparison of the Mo x O y – + H 2 O and W x O y – + H 2 O reaction rate coefficients are reported and compared to previous experimental and computational studies on these reactions. W x O y – clusters undergo more direct oxidation by water to yield W x O y+1 – + H 2 , while for Mo x O y – clusters, production of Mo x O y H 2 – (trapped intermediates in the oxidation reaction) is comparatively more prevalent. However, Mo x O y – clusters generally have higher rate coefficients than analogous W x O y – clusters if Mo x O y+1 H 2 – formation is included. Results of calculations on the M 2 O y – + H 2 O (M = Mo, W; y = 4, 5) reaction entrance channel are reported. They include charge-dipole complexes formed from long-range interactions, and the requisite conversion to a Lewis acid-base complex that leads to M x O y+1 H 2 – formation. The results predict that the Lewis acid-base complex is more strongly bound for Mo x O y – clusters than for W x O y – clusters. The calculated free energies along this portion of the reaction path are also consistent with the modest anti-Arrhenius temperature dependence measured for most Mo x O y – + H 2 O reactions, and the W x O y – + H 2 O reaction rate coefficients generally being constant over the temperature range sampled in this study. For clusters that exhibit evidence of both water addition and oxidation reactions, increasing the temperature increases the branching ratio toward oxidation for both species. In conclusion, a more direct reaction path to H 2 production may therefore become accessible at modest temperatures for certain cluster stoichiometries and structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗