Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “INTERMEDIATE STATE”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Long-Range Interactions Restrict Water Transport in Pyrophyllite Interlayers

Water diffusion within smectite clay interlayers is reduced by confinement and hence is highly determined by the interlayer spacings that are adopted during swelling. However, a molecular understanding of the short-and long-range forces governing interlayer water structure and dynamics is lacking. Using molecular dynamics simulations of water intercalated between pyrophyllite (smectite prototype) layers we provide a detailed picture of the variation of interlayered water mobility accompanying smectite expansion. Subtle changes in hydrogen bond network structure cause significant changes in water mobility that is greater for stable hydration states and reduced for intermediate separations. By studying pyrophyllite with and without external water we reveal that long-range electrostatic forces apply a restraining effect upon interlayer water mobility. Our findings are relevant for broad range of confining nanostructures with walls thin enough to permit long-range interactions that could affect the mobility of confined solvent molecules and solute species.

58 GEOSCIENCES↗
DOE OSTI2017

EuNi 5 InH 1.5-x (x = 0–1.5): hydrogen induced structural and magnetic transitions

The new quaternary hydride EuNi 5 InH 1.5 has been obtained by hydrogenation of the intermetallic parent EuNi5In under extremely mild conditions, hence, at room temperature and low hydrogen pressure. Hydrogenation at slightly elevated temperatures and pressures allows for the growth of large crystals, which is a rare observation for intermetallic hydrides. EuNi 5 InH 1.5 crystallizes in its own structure type ( hP 17, P6¯m2 , a = 4.9437(6), c = 10.643(1) Å) with a unique arrangement of the intermetallic host. The hydrogen atoms prefer Ni-surrounded positions, occupying {EuNi 3 } and {Eu 2 Ni 2 } tetrahedral voids in the structure. Upon hydrogenation of EuNi 5 In an anisotropic volume expansion accompanied with a decrease of symmetry is observed. Magnetic measurements reveal antiferromagnetic ordering in the hydride below 4 K and indicate an intermediate +II/+III oxidation state for Eu both in the intermetallic phase and the hydride. X-ray photoemission spectroscopy confirms the existence of the two different oxidation states of Eu. The hydrogenation does not affect the oxidation state of Eu and the type of magnetic ordering, but exerts a strong influence on the transition temperature, crystal structure, mechanical and electrical properties. Crystallographic analysis suggests that Eu(II) and Eu(III) do not order but rather mix homogeneously on crystallographic sites. Electronic structure calculations reveal the metallic character of the hydride with several different types of chemical bonding interactions being present in the compound ranging from the formally ionic Eu–H to covalent Ni–H and delocalized metal–metal. As a result, geometry optimization confirm the thermodynamic instability of the intermetallic host lattice for the hydride and supports a transformation into the parental structure as observed experimentally.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Direct triplet sensitization of oligothiophene by quantum dots

Effective sensitization of triplet states is essential to many applications, including triplet–triplet annihilation based photon upconversion schemes. This work demonstrates successful triplet sensitization of a CdSe quantum dot (QD)–bound oligothiophene carboxylic acid (T6). Transient absorption spectroscopy provides direct evidence of Dexter-type triplet energy transfer from the QD to the acceptor without populating the singlet excited state or charge transfer intermediates. Analysis of T6 concentration dependent triplet formation kinetics shows that the intrinsic triplet energy transfer rate in 1 : 1 QD–T6 complexes is 0.077 ns -1 and the apparent transfer rate and efficiency can be improved by increasing the acceptor binding strength. This work demonstrates a new class of triplet acceptor molecules for QD-based upconversion systems that are more stable and tunable than the extensively studied polyacenes.

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

MOF-enabled confinement and related effects for chemical catalyst presentation and utilization

A defining characteristic of nearly all catalytically functional MOFs is uniform, molecular-scale porosity. MOF pores, linkers and nodes that define them, help regulate reactant and product transport, catalyst siting, catalyst accessibility, catalyst stability, catalyst activity, co-catalyst proximity, composition of the chemical environment at and beyond the catalytic active site, chemical intermediate and transition-state conformations, thermodynamic affinity of molecular guests for MOF interior sites, framework charge and density of charge-compensating ions, pore hydrophobicity/hydrophilicity, pore and channel rigidity vs. flexibility, and other features and properties. Collectively and individually, these properties help define overall catalyst functional behaviour. Here, this review focuses on how porous, catalyst-containing MOFs capitalize on molecular-scale confinement, containment, isolation, environment modulation, energy delivery, and mobility to accomplish desired chemical transformations with potentially superior selectivity or other efficacy, especially in comparison to catalysts in homogeneous solution environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Evolution Of Shapes And Collectivity In Exotic Nuclei

The coexistence of prolate and oblate shapes in light selenium and krypton isotopes has been investigated using the complementary techniques of low-energy Coulomb excitation with radioactive ions beams and lifetime measurements of excited states after fusion-evaporation reactions. The resulting B(E2) values and spectroscopic quadrupole moments represent a sensitive test for configuration mixing calculations going beyond the mean-field approach. The onset of collectivity for neutron-rich nuclei near {sup 68}Ni has been investigated using a new technique to measure lifetimes with the recoil distance Doppler shift method after multi-nucleon transfer reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2010

The alpha-cluster model applied to {sup 96}Ru

The states of {sup 96}Ru are investigated in terms of the a alpha+ core structure. The ground state band of the alpha+{sup 92}Mo system is obtained through a local cluster-core potential which includes a fixed set of parameters employed in other mass regions. The calculated spectrum gives a good general description of the experimental {sup 96}Ru levels. The reduced alpha-widths, B(E2) transition rates and rms intercluster separations are determined for the members of the ground state band. The results show that the model can reproduce the order of magnitude of the experimental B(E2) values without the use of effective charges and indicate that the first members of the ground state band present a stronger alpha-cluster character. Predictions concerning a negative parity band of the alpha+{sup 92}Mo system are also shown.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2010

Shell and Shapes in the N = 28 Isotones

New experimental results on {sup 43}S and {sup 44}S reveal that these nuclei are located in a transitional region of shape coexistence between the spherical {sup 48}Ca and the oblate {sup 42}Si. The origin of the deformation is discussed in terms of the evolution of the single particle energy levels leading to the compression of the energy difference of the orbitals in the sd and pf shells for protons and neutrons, respectively. Therefore, due to quadrupole excitations across the Z = 14 and N = 28 gaps, the intruder configuration in the neutron rich S isotopes became the ground state.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Low-lying spectra of {sup 9}{Lambda}Be and {sup 9}Be within three-cluster model

An {alpha}-cluster model is applied to study the low-lying spectra of the {sup 9}{Lambda}Be and {sup 9}Be nuclei. The {alpha}{alpha}{Lambda} and {alpha}{alpha}n three-body problems are numerically solved by the Faddeev equations in configuration space using phenomenological pair potentials with spin-orbital {alpha}{Lambda} and {alpha}n interactions taken into account. For the {sup 9}{Lambda}Be hypernucleus we found a set of the potentials that reproduces the experimental data for the ground state (1/2 {sup +}) binding energy and excitation energy of the 5/2{sup +} and 3/2 {sup +} states, simultaneously. The LS coupling scheme is used for partial wave analysis. The total orbital momentum is fixed for each energy level. Under this assumption we calculated the {sup 9}Be spectrum within {alpha}{alpha}n model. The experiential data are well reproduced by the model, when a new classification for low-lying levels of {sup 9}Be as members of spin-flip doublets is applied.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

The magnetic transition in ε-Fe{sub 2}O{sub 3} nanoparticles: Magnetic properties and hyperfine interactions from Mössbauer spectroscopy

The nanoparticles of ε-Fe{sub 2}O{sub 3} enriched with {sup 57}Fe isotope in amorphous silica matrix were prepared by sol-gel technique starting from a single molecular precursor for both Fe{sub 2}O{sub 3} and silica. From the X-ray powder diffraction pattern ε-Fe{sub 2}O{sub 3} was identified as the major phase and α-Fe{sub 2}O{sub 3} and β-Fe{sub 2}O{sub 3} were observed as minor iron oxide phases. Using the log-normal distribution for fitting the experimental data from the TEM micrographs, the characteristic size of particles d{sub 0} ∼ 25 nm was derived. The rather high coercivity of ∼2.1 T at room temperature was confirmed for our nanoparticle system. From the dependences of magnetization on temperature a two-step magnetic transition spread between 100 K and 153 K was indicated. From the {sup 57}Fe Mössbauer spectra measured in the temperature range of 4.2–300 K, the hyperfine parameters for one tetrahedral and three octahedral sites of ε-Fe{sub 2}O{sub 3} structure were identified. The in-field spectra in the external magnetic fields up to 6 T were taken both above and below the indicated two-step magnetic transition. Their dependence on temperature and external magnetic field suggests that the first step in the temperature range of 153 K–130 K is related to the spin reorientation of the local magnetic moments in the magnetic sublattices and the second step in temperatures 130 K–100 K may be associated with the intermediate spin–high spin state transition of Fe{sup 3+} cation in the tetrahedral sublattice expressed in the change of the hyperfine magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Inference on accretion flow dynamics using TCAF solution from the analysis of spectral evolution of H 1743-322 during the 2010 outburst

We study accretion flow dynamics of the Galactic transient black hole candidate (BHC) H 1743-322 during its 2010 outburst by analyzing spectral data using the two-component advective flow (TCAF; Keplerian and sub-Keplerian) solution after its inclusion in XSPEC as a local model. We compare our TCAF solution fitted results with combined disk blackbody (DBB) and power-law (PL) model fitted results and find a similar smooth variation of thermal (Keplerian or DBB) and non-thermal (PL or sub-Keplerian) fluxes/rates in two types of model fits. For a spectral analysis, 2.5-25 keV spectral data from the Rossi X-Ray Timing Explorer Proportional Counter Array instrument are used. From the TCAF solution fit, accretion flow parameters, such as Keplerian rate, sub-Keplerian rate, location of centrifugal pressure-supported shock, and strength of the shock, are extracted, providing a deeper understanding of the accretion process and properties of accretion disks around BHC H 1743-322 during its X-ray outburst. Based on the halo to disk accretion rate ratio, shock properties, accretion rates, and the nature of the quasi-periodic oscillations' (if observed) entire outburst is classified into four different spectral states: hard, hard-intermediate, soft-intermediate, and soft. From the time variation of intrinsic flow parameters, it appears that their evolutions in the declining phase do not retrace the path of the rising phase. Since our current model does not include magnetic fields, spectral turnover at energies beyond 500-600 keV cannot be explained.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Shock-induced chemistry of phenylacetylene

Gas gun-driven shock compression experiments of phenylacetylene using embedded electromagnetic gauging were used to obtain in situ particle velocity wave profiles at multiple Lagrangian positions at several shock input conditions. At shock conditions above 6 GPa, the input shock wave evolved over time and distance into a complex multiple wave structure due to shock-driven chemical reactions. The 3-wave structure was marked by a fast risetime 2nd wave, slower risetime 3rd wave, and unusual wave dynamics in the 1st wave. From the measured shock and particle velocities, the 1st wave, and intermediate and final product states associated with the chemical reactions were determined. A thermodynamically complete unreacted equation of state was calibrated to estimate the temperature rise along the shock locus. Use of this EOS with the measured 2nd and 3rd wave risetimes yielded highly statesensitive global reaction rates as a function of the shock locus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Microwave-induced Fano-Feshbach resonances

We investigate the possibility to control the s-wave scattering length for the interaction between cold bosonic atoms by using a microwave field. Our scheme applies to any atomic species with a ground state that is split by hyperfine interaction. We discuss more specifically the case of alkali-metal atoms and calculate the change in the scattering length for {sup 7}Li, {sup 23}Na, {sup 41}K, {sup 87}Rb, and {sup 133}Cs. Our results yield optimistic prospects for experiments with the four latter species.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2010

Dipolar condensates confined in a toroidal trap: Ground state and vortices

We study a Bose-Einstein condensate of {sup 52}Cr atoms confined in a toroidal trap with a variable strength of s-wave contact interactions. We analyze the effects of the anisotropic nature of the dipolar interaction by considering the magnetization axis to be perpendicular to the trap symmetry axis. In the absence of a central repulsive barrier, when the trap is purely harmonic, the effect of reducing the scattering length is a tuning of the geometry of the system from a pancake-shaped condensate when it is large to a cigar-shaped condensate for small scattering lengths. For a condensate in a toroidal trap, the interaction in combination with the central repulsive Gaussian barrier produces an azimuthal dependence of the particle density for a fixed radial distance. We find that along the magnetization direction the density decreases as the scattering length is reduced but presents two symmetric density peaks in the perpendicular axis. For even lower values of the scattering length we observe that the system undergoes a dipolar-induced symmetry breaking phenomenon. The whole density becomes concentrated in one of the peaks, resembling an origin-displaced cigar-shaped condensate. In this context we also analyze stationary vortex states and their associated velocity fields, finding that these also show a strong azimuthal dependence for small scattering lengths. The expectation value of the angular momentum along the z direction provides a qualitative measure of the difference between the velocity in the different density peaks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Spontaneous symmetry breaking of Bose-Fermi mixtures in double-well potentials

We study the spontaneous symmetry breaking (SSB) of a superfluid Bose-Fermi (BF) mixture in a double-well potential (DWP). The mixture is described by the Gross-Pitaevskii equation (GPE) for the bosons, coupled to an equation for the order parameter of the Fermi superfluid, which is derived from the respective density functional in the unitarity limit (a similar model applies to the BCS regime, too). Straightforward SSB in the degenerate Fermi gas loaded into a DWP is impossible, as it requires an attractive self-interaction, and the intrinsic nonlinearity in the Fermi gas is repulsive. Nonetheless, we demonstrate that the symmetry breaking is possible in the mixture with attraction between fermions and bosons, like {sup 40}K and {sup 87}Rb. Numerical results are represented by dependencies of asymmetry parameters for both components on particle numbers of the mixture, N{sub F} and N{sub B}, and by phase diagrams in the (N{sub F},N{sub B}) plane, which displays regions of symmetric and asymmetric ground states. The dynamical picture of the SSB, induced by a gradual transformation of the single-well potential into the DWP, is reported too. An analytical approximation is proposed for the case when the GPE for the boson wave function may be treated by means of the Thomas-Fermi (TF) approximation. Under a special linear relationship between N{sub F} and N{sub B}, the TF approximation allows us to reduce the model to a single equation for the fermionic function, which includes competing repulsive and attractive nonlinear terms. The latter one directly displays the mechanism of the generation of the effective attraction in the Fermi superfluid, mediated by the bosonic component of the mixture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Equilibrium state of a trapped two-dimensional Bose gas

We study experimentally and numerically the equilibrium density profiles of a trapped two-dimensional {sup 87}Rb Bose gas and investigate the equation of state of the homogeneous system using the local density approximation. We find a clear discrepancy between in situ measurements and quantum Monte Carlo simulations, which we attribute to a nonlinear variation of the optical density of the atomic cloud with its spatial density. However, good agreement between experiment and theory is recovered for the density profiles measured after time of flight, taking advantage of their self-similarity in a two-dimensional expansion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Interatomic Coulombic electron capture

In a previous publication [K. Gokhberg and L. S. Cederbaum, J. Phys. B 42, 231001 (2009)] we presented the interatomic Coulombic electron capture process--an efficient electron capture mechanism by atoms and ions in the presence of an environment. In the present work we derive and discuss the mechanism in detail. We demonstrate thereby that this mechanism belongs to a family of interatomic electron capture processes driven by electron correlation. In these processes the excess energy released in the capture event is transferred to the environment and used to ionize (or to excite) it. This family includes the processes where the capture is into the lowest or into an excited unoccupied orbital of an atom or ion and proceeds in step with the ionization (or excitation) of the environment, as well as the process where an intermediate autoionizing excited resonance state is formed in the capturing center which subsequently deexcites to a stable state transferring its excess energy to the environment. Detailed derivation of the asymptotic cross sections of these processes is presented. The derived expressions make clear that the environment assisted capture processes can be important for many systems. Illustrative examples are presented for a number of model systems for which the data needed to construct the various capture cross sections are available in the literature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

BCS-BEC crossover induced by a synthetic non-Abelian gauge field

We investigate the ground state of interacting spin-(1/2) fermions in three dimensions at a finite density ({rho}{approx}k{sub F}{sup 3}) in the presence of a uniform non-Abelian gauge field. The gauge-field configuration (GFC) described by a vector {lambda}{identical_to}({lambda}{sub x},{lambda}{sub y},{lambda}{sub z}), whose magnitude {lambda} determines the gauge coupling strength, generates a generalized Rashba spin-orbit interaction. For a weak attractive interaction in the singlet channel described by a small negative scattering length (k{sub F}|a{sub s}| < or approx. 1), the ground state in the absence of the gauge field ({lambda}=0) is a BCS (Bardeen-Cooper-Schrieffer) superfluid with large overlapping pairs. With increasing gauge-coupling strength, a non-Abelian gauge field engenders a crossover of this BCS ground state to a BEC (Bose-Einstein condensate) of bosons even with a weak attractive interaction that fails to produce a two-body bound state in free vacuum ({lambda}=0). For large gauge couplings ({lambda}/k{sub F}>>1), the BEC attained is a condensate of bosons whose properties are solely determined by the Rashba gauge field (and not by the scattering length so long as it is nonzero)--we call these bosons ''rashbons.'' In the absence of interactions (a{sub s}=0{sup -}), the shape of the Fermi surface of the system undergoes a topological transition at a critical gauge coupling {lambda}{sub T}. For high-symmetry GFCs we show that the crossover from the BCS superfluid to the rashbon BEC occurs in the regime of {lambda} near {lambda}{sub T}. In the context of cold atomic systems, these results make an interesting suggestion of obtaining BCS-BEC crossover through a route other than tuning the interaction between the fermions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Phase transition in bulk single crystals and thin films of V O 2 by nanoscale infrared spectroscopy and imaging

We have systematically studied a variety of vanadium dioxide (VO 2 ) crystalline forms, including bulk single crystals and oriented thin films, using infrared (IR) near-field spectroscopic imaging techniques. By measuring the IR spectroscopic responses of electrons and phonons in VO 2 with sub-grain-size spatial resolution (~20nm), we show that epitaxial strain in VO 2 thin films not only triggers spontaneous local phase separations, but leads to intermediate electronic and lattice states that are intrinsically different from those found in bulk. Generalized rules of strain- and symmetry-dependent mesoscopic phase inhomogeneity are also discussed. Furthermore, these results set the stage for a comprehensive understanding of complex energy landscapes that may not be readily determined by macroscopic approaches.

36 MATERIALS SCIENCE↗