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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Plasmonic Au nanoparticles embedding enhances the activity and stability of CdS for photocatalytic hydrogen evolution

A composite photocatalyst of embedding plasmonic Au nanoparticle into CdS (Au@CdS) was prepared with a cysteine-assisted hydrothermal approach. This structure could take fully advantage of electromagnetic fields at the surface of the Au nanoparticles under visible light illumination. The photocatalytic hydrogen evolution activity of CdS could be significantly improved. Without the use of any other metal or metal oxide as cocatalysts, the quantum efficiency can reach 12.1 % over 0.5%Au@CdS at 420 nm. When using 0.1%Pt as a cocatalyst, the quantum efficiency of 0.5%Au@CdS can be further improved to 45.6%. This efficiency can be maintained more than 100 h in the test 12 days, exhibiting a relatively high stability. Photoluminescence (PL) characterization shows that the formation rate of photoexcited e-/h+ was dramatically increased when Au nanoparticles were embedded into CdS. Time-resolved PL measurement shows that Au@CdS also has a longer luminescence lifetime than that of CdS, reflecting that the photoexcited electrons in Au@CdS be with much longer lifetime to reduce H+ forming H2. All these enhancements can be attributed to the effective energy transfer between the Au surface and CdS due to the well matched composite nanostructure. Dr. Xiang Wang gratefully acknowledges the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division for the support of this work.

Au nanoparticles↗
DOE OSTI2020

Directly Embedded Ni3S2/Co9S8@S-Doped Carbon Nanofiber Networks as a Free-Standing Anode for Lithium-Ion Batteries

Transition metal sulfides as electrode materials for lithium-ion batteries have attracted significant research attention due to their high theoretical capacity, excellent redox reversibility, and earth abundance. However, this material family still suffers from poor conductivity and experiences huge volume changes. Here, we demonstrate a facile and scalable electrospinning method to prepare Ni3S2 and Co9S8 nanoparticles embedded in sulfur doped carbon nanofiber networks as a free-standing anode material for lithium ion batteries. Similar to literature findings, the coupling of two different metal sulfides indeed synergistically promoted the electrochemical performance. Embedding them within individual carbon nanofibers not only enhances the intrinsic conductivity, but also provides a highly stable structure, which results in excellent battery performance. Furthermore, the individual carbon nanofibers intertwine with each other to form a free-standing 3D nanofiber network which acts as a freeway network for fast electron transfer and the pores between fibers allow easy penetration of the electrolyte, namely easy lithium ion access to active nanoparticles. When directly applied as the anode in lithium ion batteries, the free-standing nanofiber mat bypassed all slurry making steps and showed excellent cycling stability with a high specific capacity of 528 mA h g-1 after 200 cycles at a current density of 300 mA g-1. Good rate capability was also obtained. Additionally, the charge storage process analysis indicated that the pseudocapacitive behavior of the material is attributed to its good performance. This work introduces a facile strategy to simultaneously and in situ generate Co9S8 and Ni3S2 nanoparticles within a S-doped carbon fiber matrix via facile electrospinning followed by a one-step heating procedure. It is demonstrated that the free-standing transition bimetallic sulfide nanofibers prepared are very promising for light and small battery applications.

ADVANCED PROPULSION SYSTEMS,ENERGY STORAGE↗
DOE OSTI2026

Towards utility-scale electronic structure with sample-based quantum bootstrap embedding

One of the main applications for which quantum computers are hoped to find utility is in simulating ground state energies and other observables of molecular chemical systems. The recently proposed sample-based diagonalization method is a readily implementable method for this task on current-day hardware using short circuit depths and has been demonstrated on as many as 85 qubits in recent studies. In this work, we combine the recently proposed quantum bootstrap embedding (QBE) method with sampled-based diagonalization (QBE-SQD) and present the first benchmarking study of the QBE method on real quantum hardware, ibm_pittsburgh, a Heron r3 processor with 156 qubits. Our test system is a hydrogen ring with 8 hydrogen atoms in the cc-pVDZ basis. We show that for this system, QBE-SQD using an active space of (8e, 19o) per fragment with a 43 qubit footprint produces a ground state energy accuracy which exceeds that of an SQD calculation with an (8e, 30o) active space with a 67 qubit footprint when using a comparable number of Slater determinants. This demonstrates that the use of quantum bootstrap embedding techniques is a promising path towards extending the capabilities of state-of-the-art quantum eigensolvers on near-term devices.

Bierman, Joel [North Carolina State University, Ra↗
DOE OSTI2011

Scanning capacitance microscopy of ErAs nanoparticles embedded in GaAs pn junctions

Scanning capacitance microscopy is used to characterize the electronic properties of ErAs nanoparticles embedded in GaAs pn junctions grown by molecular beam epitaxy. Voltage-dependent capacitance images reveal localized variations in subsurface electronic structure near buried ErAs nanoparticles at lateral length scales of 20-30 nm. Numerical modeling indicates that these variations arise from inhomogeneities in charge modulation due to Fermi level pinning behavior associated with the embedded ErAs nanoparticles. Statistical analysis of image data yields an average particle radius of 6-8 nm--well below the direct resolution limit in scanning capacitance microscopy but discernible via analysis of patterns in nanoscale capacitance images.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Intense white luminescence in ZnTe embedded porous silicon

Porous silicon layers were embedded with ZnTe using the isothermal close space sublimation technique. The presence of ZnTe was demonstrated using cross-sectional energy dispersive spectroscopy maps. ZnTe embedded samples present intense room temperature photoluminescence along the whole visible range. We ascribe this PL to ZnTe nanocrystals of different sizes grown on the internal pore surface. Such crystals, with different orientations and sizes, were observed in transmission electron microscopy images, while transmission electron diffraction images of the same regions reveal ZnTe characteristic patterns.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Embedded calibration system for the DIII-D Langmuir probe analog fiber optic links

This paper describes a generally applicable technique for simultaneously measuring offset and gain of 64 analog fiber optic data links used for the DIII-D fixed Langmuir probes by embedding a reference voltage waveform in the optical transmitted signal before every tokamak shot. The calibrated data channels allow calibration of the power supply control fiber optic links as well. The array of fiber optic links and the embedded calibration system described here makes possible the use of superior modern data acquisition electronics in the control room.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

Embedded argon as a tool for sampling local structure in thin plasma deposited aluminum oxide films

Al{sub 2}O{sub 3} thin films, either amorphous or of varying degrees of crystallinity, were deposited by two-frequency radio-frequency magnetron sputtering. Film crystallinity was investigated by Fourier transform infrared spectroscopy and X-ray diffraction (XRD). X-ray photoelectron spectroscopy (XPS) was employed to determine the amount of Ar naturally trapped within the films during the deposition process. A clear correlation was found between the existence of crystalline phases, as determined by XRD, and a shift towards lower binding energy positions of the Ar2p core levels of embedded gas. The shift is due to differences in the local Al{sub 2}O{sub 3} matrix (amorphous or crystalline) of the embedded gas, thus, providing an XPS fingerprint that can be used to qualitatively determine the presence or absence of crystalline phases in very thin films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Formation mechanisms of embedded nanocrystals in SiN{sub x}

We have investigated the formation of embedded nanocrystals (NCs) in SiN{sub x} using Ga{sup +} focused-ion beam irradiation of SiN{sub x} membranes, followed by rapid thermal annealing (RTA). During irradiation, redeposition is enhanced by developing side walls, leading to enhanced near-surface [Ga] and [Si]. Subsequent RTA leads to the formation of Si and Ga NCs embedded in SiN{sub x}. When the ratio of the irradiated area to the sidewall area is increased, redeposition is limited, and SiN{sub x} and GaN NCs are also apparent. We discuss the effect of limited redeposition on NC formation and the catalytic effect of Ga on Si NC nucleation and growth.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

In this paper, we show how an embedded many-body expansion (EMBE) can be used to calculate accurate ab initio energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave et al. [J. Chem. Phys. 137, 164102 (2012)], in which the terms in the expansion are obtained from calculations on monomers, dimers, etc., acted on by an approximate representation of the embedding field due to all other molecules in the system, this field being a sum of Coulomb and exchange-repulsion fields. Our strategy is to separate the total energy of the system into Hartree-Fock and correlation parts, using the EMBE only for the correlation energy, with the Hartree-Fock energy calculated using standard molecular quantum chemistry for clusters and plane-wave methods for crystals. Our tests on a range of different water clusters up to the 16-mer show that for the second-order Møller-Plesset (MP2) method the EMBE truncated at 2-body level reproduces to better than 0.1 mE h /monomer the correlation energy from standard methods. The use of EMBE for computing coupled-cluster energies of clusters is also discussed. For the ice structures Ih, II, and VIII, we find that MP2 energies near the complete basis-set limit reproduce very well the experimental values of the absolute and relative binding energies, but that the use of coupled-cluster methods for many-body correlation (non-additive dispersion) is essential for a full description. Possible future applications of the EMBE approach are suggested.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Impact of the non-planar morphology of pre-patterned substrates on the structural and electronic properties of embedded site-controlled InAs quantum dots

We present an experimental and theoretical analysis of the influence of a surface nanopattern on the properties of embedded InAs/GaAs quantum dots (QD). In particular, we analyze QDs grown on nanoimprint lithography (NIL) patterned grooves and investigate the influence of the non-planar surface morphology on the size, shape, strain distribution, and electronic structure of the embedded QDs. We show that the height reduction of InAs QDs during GaAs capping is significantly less pronounced for the QDs grown on the pattern than for the self-assembled QDs. Furthermore, the pattern has a strong impact on the strain and composition profile within the QD. The experimentally observed strain distribution was successfully reproduced with a three-dimensional model assuming an inverse-cone type composition gradient. Moreover, we show that the specific morphology of the QDs grown in the grooves gives rise to an increase of the vertically polarized photoluminescence emission which was explained by employing 8-band k.p calculations. Our findings emphasize that the surface curvature of the pattern not only determines the nucleation sites of the QDs but also has a strong impact on their morphological properties including shape, size, composition profile, and strain distribution. These properties are strongly cross-correlated and determine the electronic and optical characteristics of the QDs.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Rapid embedded wire heating via resistive guiding of laser-generated fast electrons as a hydrodynamic driver

Resistively guiding laser-generated fast electron beams in targets consisting of a resistive wire embedded in lower Z material should allow one to rapidly heat the wire to over 100 eV over a substantial distance without strongly heating the surrounding material. On the multi-ps timescale, this can drive hydrodynamic motion in the surrounding material. Thus, ultra-intense laser solid interactions have the potential as a controlled driver of radiation hydrodynamics in solid density material. In this paper, we assess the laser and target parameters needed to achieve such rapid and controlled heating of the embedded wire.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Light harvesting with Ge quantum dots embedded in SiO{sub 2} or Si{sub 3}N{sub 4}

Germanium quantum dots (QDs) embedded in SiO{sub 2} or in Si{sub 3}N{sub 4} have been studied for light harvesting purposes. SiGeO or SiGeN thin films, produced by plasma enhanced chemical vapor deposition, have been annealed up to 850 °C to induce Ge QD precipitation in Si based matrices. By varying the Ge content, the QD diameter can be tuned in the 3–9 nm range in the SiO{sub 2} matrix, or in the 1–2 nm range in the Si{sub 3}N{sub 4} matrix, as measured by transmission electron microscopy. Thus, Si{sub 3}N{sub 4} matrix hosts Ge QDs at higher density and more closely spaced than SiO{sub 2} matrix. Raman spectroscopy revealed a higher threshold for amorphous-to-crystalline transition for Ge QDs embedded in Si{sub 3}N{sub 4} matrix in comparison with those in the SiO{sub 2} host. Light absorption by Ge QDs is shown to be more effective in Si{sub 3}N{sub 4} matrix, due to the optical bandgap (0.9–1.6 eV) being lower than in SiO{sub 2} matrix (1.2–2.2 eV). Significant photoresponse with a large measured internal quantum efficiency has been observed for Ge QDs in Si{sub 3}N{sub 4} matrix when they are used as a sensitive layer in a photodetector device. These data will be presented and discussed, opening new routes for application of Ge QDs in light harvesting devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Calculation of nuclear spin-spin coupling constants using frozen density embedding

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.

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

Complex photonic lattices embedded with tailored intrinsic defects by a dynamically reconfigurable single step interferometric approach

We report sculptured diverse photonic lattices simultaneously embedded with intrinsic defects of tunable type, number, shape as well as position by a single-step dynamically reconfigurable fabrication approach based on a programmable phase spatial light modulator-assisted interference lithography. The presented results on controlled formation of intrinsic defects in periodic as well as transversely quasicrystallographic lattices, irrespective and independent of their designed lattice geometry, portray the flexibility and versatility of the approach. The defect-formation in photonic lattices is also experimentally analyzed. Further, we also demonstrate the feasibility of fabrication of such defects-embedded photonic lattices in a photoresist, aiming concrete integrated photonic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Numerical and experimental investigations on the interaction of light wire-array Z-pinches with embedded heavy foam converters

The interaction of a light tungsten wire-array Z-pinch with an embedded heavy foam converter, whose mass ratio is typically less than 0.16, is numerically analyzed and experimentally investigated on the 1.3 MA “QiangGuang I” facility. Computational results show that this implosion process can be divided into three stages: acceleration of the tungsten wire-array plasma, collision, and stagnation. The tungsten plasma is accelerated to a high speed by the J × B force and interacts weakly with the foam plasma in the first stage. Strong energy conversions take place in the second collision stage. When the high speed tungsten plasma impacts on the foam converter, the plasma is thermalized and a radial radiation peak is produced. Meanwhile, a shock wave is generated due to the collision. After the shock rebounds from the axis and meets the W/Foam boundary, the plasma stagnates and the second radial radiation peak appears. The collision and stagnation processes were observed and the two-peak radial radiation pulse was produced in experiments. Increasing the wire-array radius from 4 mm to 6 mm, the kinetic energy of the tungsten plasma is increased, causing a stronger thermalization and generating a higher first radiation peak. Experimental results also showed a higher ratio of the first peak to the second peak in the case of larger wire-array radius. If we add a thin CH film cover onto the surface of the embedded foam converter, the first radiation peak will be hardly changed, because the acceleration of the tungsten plasma is not evidently affected by the film cover. However, the second radiation peak decreases remarkably due to the large load mass and the corresponding weak compression.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Nanospherical-lens lithographical Ag nanodisk arrays embedded in p-GaN for localized surface plasmon-enhanced blue light emitting diodes

Large-scale Ag nanodisks (NDs) arrays fabricated using nanospherical-lens lithography (NLL) are embedded in p-GaN layer of an InGaN/GaN light-emitting diode (LED) for generating localized surface plasmon (LSP) coupling with the radiating dipoles in the quantum-well (QWs). Based on the Ag NDs with the controlled surface coverage, LSP leads to the improved crystalline quality of regrowth p-GaN, increased photoluminescence (PL) intensity, reduced PL decay time, and enhanced output power of LED. Compared with the LED without Ag NDs, the optical output power at a current of 350 mA of the LSP-enhanced LEDs with Ag NDs having a distance of 20 and 35 nm to QWs is increased by 26.7% and 31.1%, respectively. The electrical characteristics and optical properties of LEDs with embedded Ag NPs are dependent on the distance of between Ag NPs and QWs region. The LED with Ag NDs array structure is also found to exhibit reduced emission divergence, compared to that without Ag NDs.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Two-photon interference and coherent control of single InAs quantum dot emissions in an Ag-embedded structure

We have recently reported the successful fabrication of bright single-photon sources based on Ag-embedded nanocone structures that incorporate InAs quantum dots. The source had a photon collection efficiency as high as 24.6%. Here, we show the results of various types of photonic characterizations of the Ag-embedded nanocone structures that confirm their versatility as regards a broad range of quantum optical applications. We measure the first-order autocorrelation function to evaluate the coherence time of emitted photons, and the second-order correlation function, which reveals the strong suppression of multiple photon generation. The high indistinguishability of emitted photons is shown by the Hong-Ou-Mandel-type two-photon interference. With quasi-resonant excitation, coherent population flopping is demonstrated through Rabi oscillations. Extremely high single-photon purity with a g{sup (2)}(0) value of 0.008 is achieved with π-pulse quasi-resonant excitation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Achieving selective interrogation and sub-wavelength resolution in thin plates with embedded metamaterial acoustic lenses

In this study, we present an approach to ultrasonic beam-forming and high resolution identification of acoustic sources having critical implications for applications such as structural health monitoring. The proposed concept is based on the design of dynamically tailored structural elements via embedded acoustic metamaterial lenses. This approach provides a completely new alternative to conventional phased-array technology enabling the formation of steerable and collimated (or focused) ultrasonic beams by exploiting a single transducer. Numerical results show that the ultrasonic beam can be steered by simply tuning the frequency of the excitation. Also, the embedded lens can be designed to achieve sub-wavelength resolution to clustered acoustic sources, which is a typical scenario encountered in incipient structural damage.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗