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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Discord as a quantum resource for bi-partite communication

Coherent interactions that generate negligible entanglement can still exhibit unique quantum behaviour. This observation has motivated a search beyond entanglement for a complete description of all quantum correlations. Quantum discord is a promising candidate. Here, we experimentally demonstrate that under certain measurement constraints, discord between bipartite systems can be consumed to encode information that can only be accessed by coherent quantum interactions. The inability to access this information by any other means allows us to use discord to directly quantify this ‘quantum advantage’.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

An extended topological model for binary phosphate glasses

We present a topological model for binary phosphate glasses that builds on the previously introduced concepts of the modifying ion sub-network and the strength of modifier constraints. The validity of the model is confirmed by the correct prediction of T{sub g}(x) for covalent polyphosphoric acids where the model reduces to classical constraint counting. The constraints on the modifying cations are linear constraints to first neighbor non-bridging oxygens, and all angular constraints are broken as expected for ionic bonding. For small modifying cations, such as Li{sup +}, the linear constraints are almost fully intact, but for larger ions, a significant fraction is broken. By accounting for the fraction of intact modifying ion related constraints, q{sub γ}, the T{sub g}(x) of alkali phosphate glasses is predicted. By examining alkali, alkaline earth, and rare earth metaphosphate glasses, we find that the effective number of intact constraints per modifying cation is linearly related to the charge-to-distance ratio of the modifying cation to oxygen.

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

Diagnostic constraints on the amount of cold mass in imploded argon pinches on Z

The refurbished Z machine at Sandia National Laboratories has been successfully configured to drive gas-puff Z pinches. A series of experiments using Ar loads produced K-shell yields of 330 ± 9% kJ, with highly reproducible K-shell spectra and power pulses. Using spectroscopic and power data, we are able to constrain the properties of both the cold, non-K-shell radiating mass as well as the hot K-shell component of the pinch plasma. As in previous gas-puff shots on the original version of Z, only about 1/4 to 1/3 of the load mass was heated to temperatures sufficient to produce K-shell x-rays.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Negative magnetoresistance in a low-k dielectric

We observed negative magnetoresistance in amorphous SiCOH, a low-k dielectric, applying modest magnetic fields (<150 Gauss) at room temperature. The conductivity increases with increasing magnetic field. The change in conductivity due to the applied magnetic field increases with electric field and has little or no temperature dependence over the range studied. The magnitude of the effect is independent of the orientation of magnetic field relative to the direction of current flow. The effect is attributed to spin constraints associated with double occupancy of a trap site under the assumption that trap sites which have double occupancy have lower hopping frequencies than traps that have single occupancy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

How pervasive is the Hirshfeld partitioning?

One can partition the molecular density into its atomic contributions by minimizing the divergence of the atom-in-molecule densities from their corresponding reference pro-atomic densities, subject to the constraint that the sum of the atom-in-molecule densities is the total molecular density. We expose conditions on the divergence measure that are necessary, and sufficient, to recover the popular Hirshfeld partitioning. Specifically, among all local measures of the divergence between two probability distribution functions, the Hirshfeld partitioning is obtained only for f-divergences.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Solvatochromism of 9,10-phenanthrenequinone: An electronic and resonance Raman spectroscopic study

Solvent effects play a vital role in various chemical, physical, and biological processes. To gain a fundamental understanding of the solute-solvent interactions and their implications on the energy level re-ordering and structure, UV-VIS absorption, resonance Raman spectroscopic, and density functional theory calculation studies on 9,10-phenanthrenequinone (PQ) in different solvents of diverse solvent polarity has been carried out. The solvatochromic analysis of the absorption spectra of PQ in protic dipolar solvents suggests that the longest (1n-π{sup 1}*; S{sub 1} state) and the shorter (1π-π{sup 1}*; S{sub 2} state) wavelength band undergoes a hypsochromic and bathochromic shift due to intermolecular hydrogen bond weakening and strengthening, respectively. It also indicates that hydrogen bonding plays a major role in the differential solvation of the S{sub 2} state relative to the ground state. Raman excitation profiles of PQ (400–1800 cm{sup −1}) in various solvents followed their corresponding absorption spectra therefore the enhancements on resonant excitation are from single-state rather than mixed states. The hyperchromism of the longer wavelength band is attributed to intensity borrowing from the nearby allowed electronic transition through vibronic coupling. Computational calculation with C{sub 2ν} symmetry constraint on the S{sub 2} state resulted in an imaginary frequency along the low-frequency out-of-plane torsional modes involving the C=O site and therefore, we hypothesize that this mode could be involved in the vibronic coupling.

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

Optimal control of a Cope rearrangement by coupling the reaction path to a dissipative bath or a second active mode

We compare the strategy found by the optimal control theory in a complex molecular system according to the active subspace coupled to the field. The model is the isomerization during a Cope rearrangement of Thiele’s ester that is the most stable dimer obtained by the dimerization of methyl-cyclopentadienenylcarboxylate. The crudest partitioning consists in retaining in the active space only the reaction coordinate, coupled to a dissipative bath of harmonic oscillators which are not coupled to the field. The control then fights against dissipation by accelerating the passage across the transition region which is very wide and flat in a Cope reaction. This mechanism has been observed in our previous simulations [Chenel et al., J. Phys. Chem. A 116, 11273 (2012)]. We compare here, the response of the control field when the reaction path is coupled to a second active mode. Constraints on the integrated intensity and on the maximum amplitude of the fields are imposed limiting the control landscape. Then, optimum field from one-dimensional simulation cannot provide a very high yield. Better guess fields based on the two-dimensional model allow the control to exploit different mechanisms providing a high control yield. By coupling the reaction surface to a bath, we confirm the link between the robustness of the field against dissipation and the time spent in the delocalized states above the transition barrier.

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

Investigation of defect structure of impurity-doped lithium niobate by combining thermodynamic constraints with lattice constant variations

The defect structures of impurity-doped congruent lithium niobates (c-LN) were determined for impurities with various valences, including divalent, trivalent, and tetravalent impurities, in a concentration range where antisite niobium (Nb{sub Li}) exists. On the basis of the “Li site vacancy model,” six kinds of defect structures in impurity-doped c-LN are possible. Using thermodynamic constraints, these can be narrowed down to two kinds. The first structure is that in which impurities, vacancies and Nb exist as defects in the Li site and no defects exist in the Nb site (structure A), described as ([Li{sub Li}] {sub 1-5x-jy}[Nb{sub Li}]{sub x}[M{sub Li}]{sub y}[V{sub Li}]{sub 4x+(j-1)y})[Nb{sub Nb}][O{sub O}] {sub 3} (V: vacancy, M: impurity, j: valence of impurity, x, y: compositional variable (≠0), Li/Nb = congruent ratio). ([Li{sub Li}{sup ×}] {sub 1-5x-2y}[Nb{sub Li}{sup ••••}]{sub x}[M{sub Li}{sup •}]{sub y}[V{sub Li}{sup ′}]{sub 4x+y})[Nb{sub Nb}{sup ×}][O{sub O}{sup ×}] {sub 3} is an example by the Kröger-Vink notation for divalent M. In the second structure, vacancies and Nb exist as defects in the Li site and impurities exist as defects in the Nb site (structure B), described as ([Li{sub Li}] {sub 1-5x-(j-5)y}[Nb{sub Li}]{sub x}[V{sub Li}]{sub 4x+(j-5)y})([Nb{sub Nb}] {sub 1-y}[M{sub Nb}]{sub y})[O{sub O}] {sub 3}. ([Li{sub Li}{sup ×}] {sub 1-5x+y}[Nb{sub Li}{sup ••••}]{sub x}[V{sub Li}{sup ′}]{sub 4x-y})([Nb{sub Nb}{sup ×}] {sub 1-y}[M{sub Nb}{sup ′}]{sub y})[O{sub O}{sup ×}] {sub 3} is an example for tetravalent M. Since the relationship between impurity concentration and lattice constants for structures A and B differs, the defect structures can be differentiated by analyzing lattice constant variations as a function of impurity concentration. The results show that the defect structure of divalent and trivalent impurity-doped c-LN is structure A and that of tetravalent impurity-doped c-LN is structure B. The Nb{sub Li} concentration increased with increasing tetravalent impurity concentration. In contrast, the Nb{sub Li} concentration decreased with increasing divalent and trivalent impurities, leading to suppression of optical damage. The valence of an impurity determines whether the impurity is located in the Li site or Nb site in c-LN, consequently determining whether Nb{sub Li} decreases or increases when the population of the impurity changes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Constraints for the aperiodic O-mode streaming instability

In plasmas, where the thermal energy density exceeds the magnetic energy density (β{sub ∥} > 1), the aperiodic ordinary mode (O-mode) instability is driven by an excess of parallel temperature A = T{sub ⊥}/T{sub ∥} < 1 (where ∥ and ⊥ denote directions relative to the uniform magnetic field). When stimulated by parallel plasma streams, the instability conditions extend to low beta states, i.e., β{sub ∥} < 1, and recent studies have proven the existence of a new regime, where the anisotropy threshold decreases steeply with lowering β{sub ∥} → 0 if the streaming velocity is sufficiently high. However, the occurrence of this instability is questionable especially in the low-beta plasmas, where the electrostatic two-stream instabilities are expected to develop much faster in the process of relaxation of the counterstreams. It is therefore proposed here to identify the instability conditions for the O-mode below those required for the onset of the electrostatic instability. A hierarchy of these two instabilities is established for both the low β{sub ∥} < 1 and large β{sub ∥} > 1 plasmas. The conditions where the O-mode instability can operate efficiently are markedly constrained by the electrostatic instabilities especially in the low-beta plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Anneal-induced enhancement of refractive index and hardness of silicophosphate glasses containing six-fold coordinated silicon

A considerable number of optical devices have significantly benefited from the development of phosphate glasses as substrate materials. Introducing silica into sodium phosphate is an effective method to enhance its mechanical and optical properties. Through annealing treatment, the tetrahedral silicon oxide network structure (Si{sup (4)}) can be transformed into an octahedral structure (Si{sup (6)}) with more constraints. Here, we use high-temperature Raman and Nuclear Magnetic Resonance to reveal the mechanism of transformation between the Si{sup (4)} and Si{sup (6)} silicon oxide structures. The increase of the Si{sup (6)} content results in the phosphate glasses having higher refractive index and hardness. Based on this, the refractive index contribution of SiO{sub 6} is obtained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Entropic quantization of scalar fields

Entropic Dynamics is an information-based framework that seeks to derive the laws of physics as an application of the methods of entropic inference. The dynamics is derived by maximizing an entropy subject to constraints that represent the physically relevant information that the motion is continuous and non-dissipative. Here we focus on the quantum theory of scalar fields. We provide an entropic derivation of Hamiltonian dynamics and using concepts from information geometry derive the standard quantum field theory in the Schrödinger representation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

On specular reflectivity measurements in high and low-contrast relativistic laser-plasma interactions

Using both experiment and 2D3V particle-in-cell (PIC) simulations, we describe the use of specular reflectivity measurements to study relativistic (Iλ{sup 2 }> 10{sup 18 }W/cm{sup 2}⋅μm{sup 2}) laser-plasma interactions for both high and low-contrast 527 nm laser pulses on initially solid density aluminum targets. In the context of hot-electron generation, studies typically rely on diagnostics which, more-often-than-not, represent indirect processes driven by fast electrons transiting through solid density materials. Specular reflectivity measurements, however, can provide a direct measure of the interaction that is highly sensitive to how the EM fields and plasma profiles, critical input parameters for modeling of hot-electron generation, evolve near the interaction region. While the fields of interest occur near the relativistic critical electron density, experimental reflectivity measurements are obtained centimeters away from the interaction region, well after diffraction has fully manifested itself. Using a combination of PIC simulations with experimentally inspired conditions and an analytic, non-paraxial, pulse propagation algorithm, we calculate reflected pulse properties, both near and far from the interaction region, and compare with specular reflectivity measurements. The experiment results and PIC simulations demonstrate that specular reflectivity measurements are an extremely sensitive qualitative, and partially quantitative, indicator of initial laser/target conditions, ionization effects, and other details of intense laser-matter interactions. The techniques described can provide strong constraints on many systems of importance in ultra-intense laser interactions with matter.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Alternative algebraic approaches in quantum chemistry

Various algebraic approaches of quantum chemistry all follow a common principle: the fundamental properties and interrelations providing the most essential features of a quantum chemical representation of a molecule or a chemical process, such as a reaction, can always be described by algebraic methods. Whereas such algebraic methods often provide precise, even numerical answers, nevertheless their main role is to give a framework that can be elaborated and converted into computational methods by involving alternative mathematical techniques, subject to the constraints and directions provided by algebra. In general, algebra describes sets of interrelations, often phrased in terms of algebraic operations, without much concern with the actual entities exhibiting these interrelations. However, in many instances, the very realizations of two, seemingly unrelated algebraic structures by actual quantum chemical entities or properties play additional roles, and unexpected connections between different algebraic structures are often giving new insight. Here we shall be concerned with two alternative algebraic structures: the fundamental group of reaction mechanisms, based on the energy-dependent topology of potential energy surfaces, and the interrelations among point symmetry groups for various distorted nuclear arrangements of molecules. These two, distinct algebraic structures provide interesting interrelations, which can be exploited in actual studies of molecular conformational and reaction processes. Two relevant theorems will be discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Herschel/HIFI line surveys: Discovery of interstellar chloronium (H{sub 2}Cl{sup +})

Prior to the launch of Herschel, HCl was the only chlorine-containing molecule detected in the interstellar medium (ISM). However, chemical models have identified chloronium, H{sub 2}Cl{sup +}, as a relatively abundant species that is potentially detectable. H{sub 2}Cl{sup +} was predicted to be most abundant in the environments where the ultraviolet radiation is strong: in diffuse clouds, or near the surfaces of dense clouds illuminated by nearby O and B stars. The HIFI instrument on Herschel provided the first detection of H{sub 2}Cl{sup +} in the ISM. The 2{sub 12}-1{sub 01} lines of ortho-H{sub 2}{sup 35}Cl{sup +} and ortho-H{sub 2}{sup 37}Cl{sup +} were detected in absorption toward NGC 6334I, and the 1{sub 11}-0{sub 00} transition of para-H{sub 2}{sup 35}Cl{sup +} was detected in absorption toward NGC 6334I and Sgr B2(S). The derived HCl/H{sub 2}Cl{sup +} column density ratios, ∼1-10, are within the range predicted by models of diffuse and dense Photon Dominated Regions (PDRs). However, the observed H{sub 2}Cl{sup +} column densities, in excess of 10{sup 13} cm{sup −2}, are significantly higher than the model predictions. These observations demonstrate the outstanding spectroscopic capabilities of HIFI for detecting new interstellar molecules and providing key constraints for astrochemical models.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 10{sup 10} choices carved out of a functional space of almost 10{sup 40} possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Novel aspects of plasma control in ITER

ITER plasma control design solutions and performance requirements are strongly driven by its nuclear mission, aggressive commissioning constraints, and limited number of operational discharges. In addition, high plasma energy content, heat fluxes, neutron fluxes, and very long pulse operation place novel demands on control performance in many areas ranging from plasma boundary and divertor regulation to plasma kinetics and stability control. Both commissioning and experimental operations schedules provide limited time for tuning of control algorithms relative to operating devices. Although many aspects of the control solutions required by ITER have been well-demonstrated in present devices and even designed satisfactorily for ITER application, many elements unique to ITER including various crucial integration issues are presently under development. We describe selected novel aspects of plasma control in ITER, identifying unique parts of the control problem and highlighting some key areas of research remaining. Novel control areas described include control physics understanding (e.g., current profile regulation, tearing mode (TM) suppression), control mathematics (e.g., algorithmic and simulation approaches to high confidence robust performance), and integration solutions (e.g., methods for management of highly subscribed control resources). We identify unique aspects of the ITER TM suppression scheme, which will pulse gyrotrons to drive current within a magnetic island, and turn the drive off following suppression in order to minimize use of auxiliary power and maximize fusion gain. The potential role of active current profile control and approaches to design in ITER are discussed. Issues and approaches to fault handling algorithms are described, along with novel aspects of actuator sharing in ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Introduction to neutron stars

Neutron stars contain the densest form of matter in the present universe. General relativity and causality set important constraints to their compactness. In addition, analytic GR solutions are useful in understanding the relationships that exist among the maximum mass, radii, moments of inertia, and tidal Love numbers of neutron stars, all of which are accessible to observation. Some of these relations are independent of the underlying dense matter equation of state, while others are very sensitive to the equation of state. Recent observations of neutron stars from pulsar timing, quiescent X-ray emission from binaries, and Type I X-ray bursts can set important constraints on the structure of neutron stars and the underlying equation of state. In addition, measurements of thermal radiation from neutron stars has uncovered the possible existence of neutron and proton superfluidity/superconductivity in the core of a neutron star, as well as offering powerful evidence that typical neutron stars have significant crusts. These observations impose constraints on the existence of strange quark matter stars, and limit the possibility that abundant deconfined quark matter or hyperons exist in the cores of neutron stars.

79 ASTRONOMY AND ASTROPHYSICS↗