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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Re-examining ammonia addition to the Criegee intermediate: converging to chemical accuracy

Here stabilized Criegee intermediates (SCI) are formed during the ozonolysis of unsaturated hydrocarbons and have been implicated in the formation of hydroxyl radicals and aerosols. Previous theoretical research computed the rate constants for addition of ammonia to simple SCIs, but reported a wide distribution of quantum chemical energies, depending on the basis set used. We report optimized geometries for these reactions at the CCSD(T)/ANO2 and CCSD(T)/ANO1 levels, and CCSD(T)/CBS energies with perturbative quadruples corrections. We find the inclusion of perturbative quadruples corrections elevates the energy of the transition state by 0.76–0.88 kcal mol –1 relative to the reactants, which qualitatively changes the reaction surface. We calculate rate constants and find that Jørgenson and Gross previously overestimated the rate constants for ammonia addition to SCIs, but were within an order of magnitude.

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

Diffusion-assisted selective dynamical recoupling: A new approach to measure background gradients in magnetic resonance

Dynamical decoupling, a generalization of the original NMR spin-echo sequence, is becoming increasingly relevant as a tool for reducing decoherence in quantum systems. Such sequences apply non-equidistant refocusing pulses for optimizing the coupling between systems, and environmental fluctuations characterized by a given noise spectrum. One such sequence, dubbed Selective Dynamical Recoupling (SDR) [P. E. S. Smith, G. Bensky, G. A. Álvarez, G. Kurizki, and L. Frydman, Proc. Natl. Acad. Sci. 109, 5958 (2012)], allows one to coherently reintroduce diffusion decoherence effects driven by fluctuations arising from restricted molecular diffusion [G. A. Álvarez, N. Shemesh, and L. Frydman, Phys. Rev. Lett. 111, 080404 (2013)]. The fully-refocused, constant-time, and constant-number-of-pulses nature of SDR also allows one to filter out “intrinsic” T{sub 1} and T{sub 2} weightings, as well as pulse errors acting as additional sources of decoherence. This article explores such features when the fluctuations are now driven by unrestricted molecular diffusion. In particular, we show that diffusion-driven SDR can be exploited to investigate the decoherence arising from the frequency fluctuations imposed by internal gradients. As a result, SDR presents a unique way of probing and characterizing these internal magnetic fields, given an a priori known free diffusion coefficient. This has important implications in studies of structured systems, including porous media and live tissues, where the internal gradients may serve as fingerprints for the system's composition or structure. The principles of this method, along with full analytical solutions for the unrestricted diffusion-driven modulation of the SDR signal, are presented. The potential of this approach is demonstrated with the generation of a novel source of MRI contrast, based on the background gradients active in an ex vivo mouse brain. Additional features and limitations of this new method are discussed.

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

Structural and optical properties of Sb{sub 2}S{sub 3} nanocrystals in glass

In this work conventional solid state precipitation method is adopted to fabricate Sb{sub 2}S{sub 3} nanocrystals in glass. The glass composition is optimized for proper host glass matrix to grow antimony trisulphide semiconductor quantum dots. The dot size is modified by heat treatment of glass samples in the temperature range from 550°C to 700°C for various time durations. Structural studies are carried out by X-ray diffraction and transmission electron microscopy and nanoparticles with size ranges from 8 nm to 70 nm are obtained. Quantum dots so grown were further characterized by optical absorption spectroscopy and a blue shift is observed for absorption edge energy that conform the quantum confinement effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Dopant effects on charge transport to enhance performance of phosphorescent white organic light emitting diodes

We compared the performance of phosphorescent white organic light emitting diodes (WOLEDs) with red-blue-green and green-blue-red sequent emissive layers. It was found that the influence of red and green dopants on electron and hole transport in emissive layers leads to the large difference in the efficiency of fabricated WOLEDs. This improvement mechanism is well investigated by the current density-voltage characteristics of single-carrier devices based on dopant doped emissive layers and the comparison of electroluminescent and photoluminescence spectra, and attributed to the different change of charge carrier transport by the dopants. The optimized device achieves a maximum power efficiency, current efficiency, and external quantum efficiency of 37.0 lm/W, 38.7 cd/A, and 17.7%, respectively, which are only reduced to 32.8 lm/W, 38.5 cd/A, and 17.3% at 1000 cd/m{sup 2} luminance. The critical current density is as high as 210 mA/cm{sup 2}. It can be seen that the efficiency roll-off in phosphorescent WOLEDs can be well improved by effectively designing the structure of emissive layers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Approximate simulation of entanglement with a linear cost of communication

Bell's theorem implies that the outcomes of local measurements on two maximally entangled systems cannot be simulated without classical communication between the parties. The communication cost is finite for n Bell states, but it grows exponentially in n. Three simple protocols are presented that provide approximate simulations for low-dimensional entangled systems and require a linearly growing amount of communication. We have tested them by performing some simulations for a family of measurements. The maximal error is less than 1% in three dimensions and grows sublinearly with the number of entangled bits in the range numerically tested. One protocol is the multidimensional generalization of the exact Toner-Bacon [Phys. Rev. Lett. 91, 187904 (2003)] model for a single Bell state. The other two protocols are generalizations of an alternative exact model, which we derive from the Kochen-Specker [J. Math. Mech. 17, 59 (1967)] scheme for simulating single-qubit measurements. These protocols can give some indication for finding optimal one-way communication protocols that classically simulate entanglement and quantum channels. Furthermore they can be useful for deciding if a quantum communication protocol provides an advantage on classical protocols.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Revealing the Origin of Time-Reversal Symmetry Breaking in Fe-Chalcogenide Superconductor FeTe 1 - x Se x

We report that recently evidence has emerged in the topological superconductor Fe-chalcogenide FeTe 1-x Se x for time-reversal symmetry breaking (TRSB), the nature of which has strong implications on the Majorana zero modes (MZM) discovered in this system. It remains unclear however whether the TRSB resides in the topological surface state (TSS) or in the bulk, and whether it is due to an unconventional TRSB superconducting order parameter or an intertwined order. Here by performing in superconducting FeTe 1-x Se x crystals both surface-magneto-optic-Kerr effect (SMOKE) measurements using a Sagnac interferometer and bulk magnetic susceptibility measurements, we pinpoint the TRSB to the TSS, where we also detect a Dirac gap. Further, we observe surface TRSB in non-superconducting FeTe 1-x Se x of nominally identical composition, indicating that TRSB arises from an intertwined surface ferromagnetic (FM) order. The observed surface FM bears striking similarities to the two-dimensional (2D) FM found in 2D van der Waals crystals, and is highly sensitive to the exact chemical composition, thereby providing a means for optimizing the conditions for Majorana particles that are useful for robust quantum computing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

A Joint Theory and Experimental Project in the Synthesis and Testing of Porous COFs for On-Board Vehicular Hydrogen Storage

Conventional storage of large amounts of hydrogen in its molecular form is difficult and expensive because it requires employing either extremely high pressure gas or very low temperature liquid. Because of the importance of hydrogen as a fuel, the DOE has set system targets for hydrogen storage of gravimetric (5.5 wt%) and volumetric (40 g/L) densities to be achieved by 2015. From our continuous efforts on hydrogen storage, it is believed that metalation of highly porous solids with high-valence metals is promising and provides a rational direction to realize high volumetric hydrogen density near room temperature. This grant was focused on the study of high surface area covalent organic frameworks (COFs) with these specific objectives (1) to introduce potential metal binding sites through the COF synthesis and (2) to implement metalation experiments and evaluate their respective hydrogen adsorption properties. To maximize our efforts, simulation calculations were also performed (prior to experiments) for the prediction of binding enthalpy of hydrogen for molecular building units containing transition metals and promising COF structures to increase volumetric hydrogen uptake at room temperature. In this effort, first molecular building units with optimal binding energy for hydrogen storage (20 kJ/mol) were designed by quantum mechanical (QM) methods. Employing these results, it was revealed that one of metalated COFs takes up 60 g/L (total) of H2 at 100 bar and 298 K. To realize proposed COF structures, chemistry of COF synthesis has been developed; for instance, new air stable COFs were synthesized via hydrazone (COF-41 to 43) and imine condensation (COF-301, 320, 340, and 366) and some of them were tested the effect on metalation. Finally, a new triazine COF with high volumetric hydrogen uptake capacity was presented as a proposed future direction.

08 HYDROGEN↗
DOE OSTI2011

Robust, multidimensional mesh motion based on Monge-Kantorovich equidistribution

Mesh-motion (r-refinement) grid adaptivity schemes are attractive due to their potential to minimize the numerical error for a prescribed number of degrees of freedom. However, a key roadblock to a widespread deployment of this class of techniques has been the formulation of robust, reliable mesh-motion governing principles, which (1) guarantee a solution in multiple dimensions (2D and 3D), (2) avoid grid tangling (or folding of the mesh, whereby edges of a grid cell cross somewhere in the domain), and (3) can be solved effectively and efficiently. In this study, we formulate such a mesh-motion governing principle, based on volume equidistribution via Monge-Kantorovich optimization (MK). In earlier publications [1] and [2], the advantages of this approach with regard to these points have been demonstrated for the time-independent case. In this study, we demonstrate that Monge-Kantorovich equidistribution can in fact be used effectively in a time-stepping context, and delivers an elegant solution to the otherwise pervasive problem of grid tangling in mesh-motion approaches, without resorting to ad hoc time-dependent terms (as in moving-mesh PDEs, or MMPDEs [3] and [4]). We explore two distinct r-refinement implementations of MK: the direct method, where the current mesh relates to an initial, unchanging mesh, and the sequential method, where the current mesh is related to the previous one in time. We demonstrate that the direct approach is superior with regard to mesh distortion and robustness. The properties of the approach are illustrated with a hyperbolic PDE, the advection of a passive scalar, in 2D and 3D. Velocity flow fields with and without flow shear are considered. Three-dimensional grid, time-step, and nonlinear tolerance convergence studies are presented which demonstrate the optimality of the approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Polarizabilities and van der Waals C{sub 6} coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms

The van der Waals C{sub 6} coefficients of fullerenes are shown to exhibit an anomalous dependence on the number of carbon atoms N such that C{sub 6} ∝ N{sup 2.2} as predicted using state-of-the-art quantum mechanical calculations based on fullerenes with small sizes, and N{sup 2.75} as predicted using a classical-metallic spherical-shell approximation of the fullerenes. We use an atomistic electrodynamics model where each carbon atom is described by a polarizable object to extend the quantum mechanical calculations to larger fullerenes. The parameters of this model are optimized to describe accurately the static and complex polarizabilities of the fullerenes by fitting against accurate ab initio calculations. This model shows that C{sub 6} ∝ N{sup 2.8}, which is supportive of the classical-metallic spherical-shell approximation. Additionally, we show that the anomalous dependence of the polarizability on N is attributed to the electric charge term, while the dipole–dipole term scales almost linearly with the number of carbon atoms.

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

Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.

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

Performance of Multi-chaotic PSO on a shifted benchmark functions set

In this paper the performance of Multi-chaotic PSO algorithm is investigated using two shifted benchmark functions. The purpose of shifted benchmark functions is to simulate the time-variant real-world problems. The results of chaotic PSO are compared with canonical version of the algorithm. It is concluded that using the multi-chaotic approach can lead to better results in optimization of shifted functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Manufacturing time operators: Covariance, selection criteria, and examples

We provide the most general forms of covariant and normalized time operators and their probability densities, with applications to quantum clocks, the time of arrival, and Lyapunov quantum operators. Examples are discussed of the profusion of possible operators and their physical meaning. Criteria to define unique, optimal operators for specific cases are given.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Enhancing the Q-Factor of a Practical Qubit Niobium Three-Dimensional λ/4-Resonator Through Surface Treatment

Quantum computing stands as a revolutionary frontier in information technology, with the potential to solve complex problems far beyond the capacity of classical computers. At the heart of this disruptive innovation are qubits, forming the fundamental backbone of quantum computing. A leading-edge solution for constructing robust, enduring qubits involves embedding a Josephson junction within a high Q-factor, superconducting three-dimensional cavity. Further, our recent innovation lies in developing a uniquely optimized, quarter-wave resonator-based superconducting cavity, functioning at 6 GHz, specifically tailored for quantum computers. In this work, we elucidate our advancement towards elevating the Q-factor tenfold, an achievement made possible through the enhancement of machining precision, the application of rigorous postprocessing techniques—including mechanical, chemical, and surface treatments—as well as the refinement of our testing methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Nanocomposite plasmonic fluorescence emitters with core/shell configurations.

This paper is focused on the optical properties of nanocomposite plasmonic emitters with core/shell configurations, where a fluorescence emitter is located inside a metal nanoshell. Systematic theoretical investigations are presented for the influence of material type, core radius, shell thickness, and excitation wavelength on the internal optical intensity, radiative quantum yield, and fluorescence enhancement of the nanocomposite emitter. It is our conclusion that: (i) an optimal ratio between the core radius and shell thickness is required to maximize the absorption rate of fluorescence emitters, and (ii) a large core radius is desired to minimize the non-radiative damping and avoid significant quantum yield degradation of light emitters. Several experimental approaches to synthesize these nanocomposite emitters are also discussed. Furthermore, our theoretical results are successfully used to explain several reported experimental observations and should prove useful for designing ultra-bright core/shell nanocomposite emitters.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Optimization of global model composed of radial basis functions using the term-ranking approach

A term-ranking method is put forward to optimize the global model composed of radial basis functions to improve the predictability of the model. The effectiveness of the proposed method is examined by numerical simulation and experimental data. Numerical simulations indicate that this method can significantly lengthen the prediction time and decrease the Bayesian information criterion of the model. The application to real voice signal shows that the optimized global model can capture more predictable component in chaos-like voice data and simultaneously reduce the predictable component (periodic pitch) in the residual signal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Investigating the Chinese postman problem on a quantum annealer

The recent availability of quantum annealers has fueled a new area of information technology where such devices are applied to address practically motivated and computationally difficult problems with hardware that exploits quantum mechanical phenomena. D-Wave annealers are promising platforms to solve these problems in the form of quadratic unconstrained binary optimization. Here we provide a formulation of the Chinese postman problem that can be used as a tool for probing the local connectivity of graphs and networks. We treat the problem classically with a tabu algorithm and simulated annealing, and using a D-Wave device. The efficiency of quantum annealing with respect to the simulated annealing has been demonstrated using the optimal time to solution metric. We systematically analyze computational parameters associated with the specific hardware. Our results clarify how the interplay between the embedding due to limited connectivity of the Chimera graph, the definition of logical qubits, and the role of spin-reversal controls the probability of reaching the expected solution

36 MATERIALS SCIENCE↗
DOE OSTI2015

Spin-transfer-torque efficiency enhanced by edge-damage of perpendicular magnetic random access memories

We numerically investigate the effect of magnetic and electrical damages at the edge of a perpendicular magnetic random access memory (MRAM) cell on the spin-transfer-torque (STT) efficiency that is defined by the ratio of thermal stability factor to switching current. We find that the switching mode of an edge-damaged cell is different from that of an undamaged cell, which results in a sizable reduction in the switching current. Together with a marginal reduction of the thermal stability factor of an edge-damaged cell, this feature makes the STT efficiency large. Our results suggest that a precise edge control is viable for the optimization of STT-MRAM.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Optimal pulse spacing for dynamical decoupling in the presence of a purely dephasing spin bath

Maintaining quantum coherence is a crucial requirement for quantum computation; hence protecting quantum systems against their irreversible corruption due to environmental noise is an important open problem. Dynamical decoupling (DD) is an effective method for reducing decoherence with a low control overhead. It also plays an important role in quantum metrology, where, for instance, it is employed in multiparameter estimation. While a sequence of equidistant control pulses [the Carr-Purcell-Meiboom-Gill (CPMG) sequence] has been ubiquitously used for decoupling, Uhrig recently proposed that a nonequidistant pulse sequence [the Uhrig dynamic decoupling (UDD) sequence] may enhance DD performance, especially for systems where the spectral density of the environment has a sharp frequency cutoff. On the other hand, equidistant sequences outperform UDD for soft cutoffs. The relative advantage provided by UDD for intermediate regimes is not clear. In this paper, we analyze the relative DD performance in this regime experimentally, using solid-state nuclear magnetic resonance. Our system qubits are {sup 13}C nuclear spins and the environment consists of a {sup 1}H nuclear spin bath whose spectral density is close to a normal (Gaussian) distribution. We find that in the presence of such a bath, the CPMG sequence outperforms the UDD sequence. An analogy between dynamical decoupling and interference effects in optics provides an intuitive explanation as to why the CPMG sequence performs better than any nonequidistant DD sequence in the presence of this kind of environmental noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗