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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A perturbative formalism for electronic transitions through conical intersections in a fully quadratic vibronic model

We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings, we derive an analytical expression for the time evolution of electronic populations at a given temperature. This formalism extends upon a previously developed perturbative technique for a linear vibronic coupling Hamiltonian. The advantage of the quadratic model Hamiltonian is that it allows one to use separate quadratic representations for potential energy surfaces of different electronic states and a more flexible representation of interstate couplings. We explore features introduced by the quadratic Hamiltonian in a series of 2D models, and then apply our formalism to the 2,6-bis(methylene) adamantyl cation and its dimethyl derivative. The Hamiltonian parameters for the molecular systems have been obtained from electronic structure calculations followed by a diabatization procedure. The evolution of electronic populations in the molecular systems using the perturbative formalism shows a good agreement with that from variational quantum dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Thermally Activated Delayed Fluorescence (TADF) Path toward Efficient Electroluminescence in Purely Organic Materials: Molecular Level Insight

Since the seminal work of Tang and Vanslyke in 1987 on small-molecule emitters and that of Friend and co-workers in 1990 on conjugated-polymer emitters, organic light-emitting diodes (OLEDs) have attracted much attention from academia as well as industry, as the OLED market is estimated to reach the $30B mark by the end of 2018. In these first-generation organic emitters, on the basis of simple spin statistics, electrical excitation resulted in the formation of ~25% singlet excitons and ~75% triplet excitons. Radiative decay of the singlet excitons to the singlet ground state leads to a prompt fluorescence emission, while the triplet excitons only lead to weak phosphorescence due to the very small spin-orbit couplings present in purely organic molecules. The consequence is a ca. 75% energy loss, which triggered wide-ranging efforts to try and harvest as many of the triplet excitons as possible. In 1998, Thompson, Forrest, and their co-workers reported second-generation OLED emitters based on coordination complexes with heavy transition metals (e.g., iridium or platinum). Here, the triplet excitons stimulate efficient and fast phosphorescence due to the strong spin-orbit couplings enabled by the heavy-metal atoms. Internal quantum efficiencies (IQE) up to 100% have been reported, which means that for every electron injected into the device, a photon is emitted. Here, while these second-generation emitters are those mainly exploited in current OLED applications, there is strong impetus from both cost and environmental standpoints to find new ways of exploiting purely organic emitters, which in addition can offer greater flexibility to fine tune the electronic and optical properties by exploiting the synthetic organic chemistry toolbox.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electronic Structure of Single-Atom Alloys and Its Impact on The Catalytic Activities

Single-atom alloys (SAAs) are promising materials for heterogeneous catalysis due to their unique structure and electronic properties. SAAs have active sites narrowed down to the single-atom level, which combines the advantages of alloy materials and single-site catalysts. Given the unique structural feature of SAAs, their electronic properties can be more flexibly tailored than for their monometallic counterparts, which can be used to effectively control their catalytic activities. One interesting feature commonly observed for SAAs is the lower density of state (DOS) near the Fermi level than their bulk references. Comparing with results for their monometallic bulk reference, the most noticeable electronic property change in SAAs is the narrowing of the valence band, which gives them free-atom-like character. Moreover, the d-band position of both single atoms and their host metals can show a pronounced shift. These changes of electronic structure in SAAs could largely affect the adsorption behavior of adsorbates during the catalytic processes. Close examination of the relationship between electronic structure and catalytic activity can provide useful guidance for rational design of new catalysts with improved performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Synthesis of Carbon Nanotubes on a Shungite Substrate and Their Use for Lithium–Sulfur Batteries

A shungite mineral has been used as a support material of catalyst particles to synthesize multiwalled carbon nanotubes (MWCNTs). Raman spectroscopy enabled us to follow the formation of MWCNTs. The morphology of synthesized MWCNTs was investigated by a scanning electron microscope and a transmission electron microscope. As a result of simple heat treatment at 300°C for 3 h in an inert atmosphere, a novel sulfur/multiwalled carbon nanotubes/polyacrylonitrile (S/MWCNT/PAN) composite was synthesized. These methods of obtaining MWCNTs and S/MWCNT/PAN composite based on heat treatment possess the advantages of simplicity and low cost. The introduction of MWCNTs into the composite gives a highly conductive and mechanically flexible framework with an enhanced electronic conductivity and the ability to absorb polysulfides between the Li anode and cathode, which leads to an enhanced cyclability and a higher coulombic efficiency. The cell with this S/MWCNT/PAN ternary composite cathode demonstrates a stable reversible specific discharge capacity of 800 mA·h·g{sup –1} after 50 cycles at a battery C-rate of 0.2 C.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Formation of uniformly sized gold nanoparticles over graphene by MeV electron beam irradiation for transparent conducting films

Highly flexible, transparent, and conducting sheet was fabricated by decoration of uniformly sized gold nanoparticles (Au NPs) with high-density on large-area graphene by MeV electron beam irradiation (MEBI) at room temperature under ambient conditions. The Au NPs with an average size of 13.6 ± 3.5 nm were clearly decorated on the graphene after MEBI with an irradiation energy of 1.0 MeV. The sheet resistances of the Au NPs/graphene significantly decreased. For the Au NPs/trilayer graphene, the sheet resistance reached to ∼45 Ω/sq, and the optical transmittance was ∼90.2% which is comparable to that of conventional indium tin oxide film.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

High-performance carbon nanotube electronic ratchets

The rapid advancements in low-power portable/wearable electronic devices require concurrent development of technologies that can provide power without the need for bulky, heavy battery storage. Electronic ratchets, asymmetric transistor-based devices that can convert AC signals or electronic noise into DC power, have been proposed as one solution to this growing need. Here, the recent demonstration of conjugated polymer-based electronic ratchets offers a route toward lightweight, flexible power sources for portable applications. Here we demonstrate the fabrication of the first electronic ratchets where the active channel component consists of semiconducting single-walled carbon nanotubes (s-SWCNTs), which can transform electronic noise or AC signals to a stable DC current with higher output power (up to ca. 14 mW for a chemically doped device) than their polymer-based analogs. We also show that patterning of the dopant profile in the s-SWCNT channel enables reasonable power conversion performance (ca. 3.5 mW) with improved stability relative to homogeneously doped devices. Our findings demonstrate the promise for s-SWCNT electronic ratchets as energy harvesting devices for portable, low-power applications.

ENGINEERING,MATERIALS SCIENCE,NANOSCIENCE AND NANO↗
DOE OSTI2024

Versatile multi-energy hard x-ray camera to study confined and unconfined fast electron dynamics and anisotropies (Invited)

A powerful and flexible hard x-ray (HXR) camera has been recently installed and tested on the WEST tokamak (CEA, France) in collaboration with the Princeton Plasma Physics Laboratory. The diagnostic is a pinhole camera fielded with a 2D pixel detector equipped with a 1 mm thick CdTe sensor. The novelty of this diagnostic technique is the detector’s capability of adjusting the threshold energy at the pixel level. This innovation provides great flexibility in the energy configuration, allowing simultaneous space, energy, and time resolved x-ray measurements. The novel camera has been used to measure the core radiation from non-Maxwellian (fast) electrons accelerated by Lower Hybrid (LH) waves and also the beam–target emission of tungsten in the divertor region produced by fast electron losses interacting with the target. In addition, anisotropic hard x-ray emission has been detected for the first time at the WEST core and edge plasma, with opposite toroidal intensity trends. Finally, experimental vertical and toroidal HXR profiles have been successfully reproduced with the LH code LUKE.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Room-temperature ferroelectricity of SrTiO{sub 3} films modulated by cation concentration

The room-temperature ferroelectricity of SrTiO{sub 3} is promising for oxide electronic devices controlled by multiple fields. An effective way to control the ferroelectricity is highly demanded. Here, we show that the off-centered antisite-like defects in SrTiO{sub 3} films epitaxially grown on Si (001) play the determinative role in the emergence of room-temperature ferroelectricity. The density of these defects changes with the film cation concentration sensitively, resulting in a varied coercive field of the ferroelectric behavior. Consequently, the room-temperature ferroelectricity of SrTiO{sub 3} films can be effectively modulated by tuning the temperature of metal sources during the molecular beam epitaxy growth. Such an easy and reliable modulation of the ferroelectricity enables the flexible engineering of multifunctional oxide electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Control voltage and power fluctuations when connecting wind farms

Voltage, frequency, active power and reactive power are very important parameters in terms of power quality. These parameters are followed when connecting any power plant, the more the connection of wind farms. Connecting wind farms to the electricity system must not cause interference outside the limits set by regulations. Modern solutions for fast and automatic voltage control and power fluctuations using electronic control systems of reactive power flows. FACTS (Flexible Alternating Current Transmision System) systems, established on the basis of power electronic circuits ensure control of electrical status quantities to achieve the necessary transfer of power to the power grid. FACTS devices can quickly control parameters and sizes of state power lines, such as impedance line voltages and phase angles of the voltages of the two ends of the line. Their use can lead to improvement in power system operation by increasing the transmission capacity of power lines, power flow control lines, improved static and transient stability reserve.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

The time-resolved atomic, molecular and optical science instrument at the Linac Coherent Light Source

The newly constructed time-resolved atomic, molecular and optical science instrument (TMO) is configured to take full advantage of both linear accelerators at SLAC National Accelerator Laboratory, the copper accelerator operating at a repetition rate of 120 Hz providing high per-pulse energy as well as the superconducting accelerator operating at a repetition rate of about 1 MHz providing high average intensity. Both accelerators power a soft X-ray free-electron laser with the new variable-gap undulator section. With this flexible light source, TMO supports many experimental techniques not previously available at LCLS and will have two X-ray beam focus spots in line. Thereby, TMO supports atomic, molecular and optical, strong-field and nonlinear science and will also host a designated new dynamic reaction microscope with a sub-micrometer X-ray focus spot. The flexible instrument design is optimized for studying ultrafast electronic and molecular phenomena and can take full advantage of the sub-femtosecond soft X-ray pulse generation program.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2006

Low-Energy Elastic Electron Scattering by Atomic Oxygen

The B-spline R-matrix method is employed to investigate the low-energy elastic electron scattering by atomic oxygen. Flexible non-orthogonal sets of radial functions are used to construct the target description and to represent the scattering functions. A detailed investigation regarding the dependence of the predicted partial and total cross sections on the scattering model and the accuracy of the target description is presented. The predicted angle-integrated elastic cross sections are in good agreement with experiment, whereas significant discrepancies are found in the angle-differential elastic cross sections near the forward direction. .The near-threshold results are found to strongly depend on the treatment of inner-core short-range correlation effects in the target description, as well as on a proper account of the target polarizability. A sharp increase in the elastic cross sections below 1 eV found in some earlier calculations is judged to be an artifact of an unbalanced description of correlation in the N-electron target structure and the (N+l)-electron-collision problems.

Zatsarinny O.↗
DOE OSTI2022

Morphological Ordering of the Organic Layer for High-Performance Hybrid Thermoelectrics

Inorganic-organic hybrids, such as Te-PEDOT:PSS core/shell nanowires, have emerged as a class of promising thermoelectric materials with combined attributes of mechanical flexibility and low cost. However, the poorly understood structure-property relationship calls for further investigation for performance enhancement. Here, through precise treatments of focused electron beam irradiation and thermal annealing on individual Te-PEDOT:PSS nanowires, new, nonchemical mechanisms are introduced to specifically engineer the organic phase, and the measured results provide an unprecedented piece of evidence, confirming the dominant role of organic shell in charge transport. Paired with the Kang-Snyder model and molecular dynamics simulations, this work provides mechanistic insights in terms of heating-enabled morphological ordering of the polymer chains. The measured results show that thermal annealing on the 42 nm nanowire results in a ZT value of 0.78 at 450 K. In conclusion, through leveraging the interfacial self-assembly of the organic phase to construct a high electrical conductivity domain, this work lays out a clear framework for the development of next-generation soft thermoelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2013

An (ultra) high-vacuum compatible sputter source for oxide thin film growth

A miniaturised CF-38 mountable sputter source for oxide and metal thin film preparation with enhanced high-vacuum and ultra-high-vacuum compatibility is described. The all home-built sputtering deposition device allows a high flexibility also in oxidic sputter materials, suitable deposition rates for preparation of films in the nm- and the sub-monolayer regime and excellent reliability and enhanced cleanliness for usage in UHV chambers. For a number of technologically important – yet hardly volatile – materials, the described source represents a significant improvement over thermal deposition techniques like electron-beam- or thermal evaporation, as especially the latter are no adequate tool to prepare atomically clean layers of refractory oxide materials. Furthermore, it is superior to commercially available magnetron sputter devices, especially for applications, where highly reproducible sub-monolayer thin film preparation under very clean UHV conditions is required (e.g., for studying phase boundary effects in catalysis). The device in turn offers the usage of a wide selection of evaporation materials and special target preparation procedures also allow the usage of pressed oxide powder targets. To prove the performance of the sputter-source, test preparations with technologically relevant oxide components, comprising ZrO{sub 2} and yttrium-stabilized ZrO{sub 2}, have been carried out. A wide range of characterization methods (electron microscopy, X-ray photoelectron spectroscopy, low-energy ion scattering, atomic force microscopy, and catalytic testing) were applied to demonstrate the properties of the sputter-deposited thin film systems.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction

We apply orbital-weighted least-squares tensor hypercontraction decomposition of the electron repulsion integrals to accelerate the coupled cluster singles and doubles (CCSD) method. Using accurate and flexible low-rank factorizations of the electron repulsion integral tensor, we are able to reduce the scaling of the most vexing particle-particle ladder term in CCSD from O(N{sup 6}) to O(N{sup 5}), with remarkably low error. Combined with a T{sub 1}-transformed Hamiltonian, this leads to substantial practical accelerations against an optimized density-fitted CCSD implementation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

G(sup 4)FET Implementations of Some Logic Circuits

Some logic circuits have been built and demonstrated to work substantially as intended, all as part of a continuing effort to exploit the high degrees of design flexibility and functionality of the electronic devices known as G(sup 4)FETs and described below. These logic circuits are intended to serve as prototypes of more complex advanced programmable-logicdevice-type integrated circuits, including field-programmable gate arrays (FPGAs). In comparison with prior FPGAs, these advanced FPGAs could be much more efficient because the functionality of G(sup 4)FETs is such that fewer discrete components are needed to perform a given logic function in G(sup 4)FET circuitry than are needed perform the same logic function in conventional transistor-based circuitry. The underlying concept of using G(sup 4)FETs as building blocks of programmable logic circuitry was also described, from a different perspective, in G(sup 4)FETs as Universal and Programmable Logic Gates (NPO-41698), NASA Tech Briefs, Vol. 31, No. 7 (July 2007), page 44. A G(sup 4)FET can be characterized as an accumulation-mode silicon-on-insulator (SOI) metal oxide/semiconductor field-effect transistor (MOSFET) featuring two junction field-effect transistor (JFET) gates. The structure of a G(sup 4)FET (see Figure 1) is the same as that of a p-channel inversion-mode SOI MOSFET with two body contacts on each side of the channel. The top gate (G1), the substrate emulating a back gate (G2), and the junction gates (JG1 and JG2) can be biased independently of each other and, hence, each can be used to independently control some aspects of the conduction characteristics of the transistor. The independence of the actions of the four gates is what affords the enhanced functionality and design flexibility of G(sup 4)FETs. The present G(sup 4)FET logic circuits include an adjustable-threshold inverter, a real-time-reconfigurable logic gate, and a dynamic random-access memory (DRAM) cell (see Figure 2). The configuration of the adjustable-threshold inverter is similar to that of an ordinary complementary metal oxide semiconductor (CMOS) inverter except that an NMOSFET (a MOSFET having an n-doped channel and a p-doped Si substrate) is replaced by an n-channel G(sup 4)FET

Mojarradi, Mohammad↗
DOE OSTI2020

Ultrashort Laser Pulse Shaping and Characterization for Tailored Electron Bunch Generation

Temporally shaped laser pulses are desirable in various applications including emittance reduction and beam-driven acceleration. Pulse shaping techniques enable flexible controls over the longitudinal distribution of electron bunches emitted from the photocathode. While direct manipulation and measurement of an ultrashort pulse can be challenging in the time domain, both actions can be performed in the frequency domain. In this paper, we report the study and development of laser shaper and diagnostics at Argonne Wakefield Accelerator (AWA). Simulations of the shaping process for several sought-after shapes are presented along with the temporal diagnosis. Status of the experiment at the AWA facility is also discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Universal Injector at LERF – Baseline Design

A new electron injector complex has been proposed within the Low Energy Recirculating Facility (LERF) vault, which would serve both the 22 GeV CEBAF and the positron programs, while being compatible with the electron source required to produce positrons for Ce+BAF. The baseline design of a 3-pass recirculator features a main linac configured with three cryomodules, five isochronous arcs and three straight sections, allowing electron beam acceleration up to 650 MeV. The injector offers the flexibility to extract 1-pass and 2-pass energy electrons, as needed for positron production, with final reconfiguration to a 3-pass 650 MeV injector for 22 GeV CEBAF. This paper provides an overview of the baseline design of the Universal injector complex, including the 8 MeV injector and the recirculator. A comprehensive suite of beam dynamics studies to validate our design is being launched, starting with start-to-end tracking with Elegant followed by the orbit correction and error mitigation.

Bogacz, A. [Thomas Jefferson National Accelerator ↗