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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

A fluorescence-electrochemical study of carbon nanodots (CNDs) in bio- and photoelectronic applications and energy gap investigation

Carbon nanodots (CNDs) have attracted significant attention due to their superior solubility, biocompatibility, tunable photoluminescence, and opto-electronic properties. Our work describes a new fluorescence-based spectroelectrochemistry approach to simultaneously study the photoluminescence and wavelength dependent photocurrent of microwave synthesized CNDs. The fluorescence of CNDs shows selective quenching upon a reversible redox couple, ferricyanide/ferrocyanide, reaction during cyclic voltammetry. The CND modified gold slide electrode demonstrates wavelength dependent photocurrent generation during the fluorescence-electrochemical study, suggesting the potential application of CNDs in photoelectronics. UV-Vis absorption and electrochemistry are used to quantify the energy gap of the CNDs, and then to calibrate a Hückel model for CNDs’ electronic energy levels. The Hückel (or tight binding) model treatment of an individual CND as a molecule combines the conjugated π states (C[double bond, length as m-dash]C) with the functional groups (C[double bond, length as m-dash]O, C–O, and COOH) associated with the surface electronic states. This experimental and theoretical investigation of CNDs provides a new perspective on the optoelectronic properties of CNDs and should aid in their development for practical use in biomedicine, chemical sensing, and photoelectric devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Proof-of-principle demonstration of Nb{sub 3}Sn superconducting radiofrequency cavities for high Q{sub 0} applications

Many future particle accelerators require hundreds of superconducting radiofrequency (SRF) cavities operating with high duty factor. The large dynamic heat load of the cavities causes the cryogenic plant to make up a significant part of the overall cost of the facility. This contribution can be reduced by replacing standard niobium cavities with ones coated with a low-dissipation superconductor such as Nb{sub 3}Sn. In this paper, we present results for single cell cavities coated with Nb{sub 3}Sn at Cornell. Five coatings were carried out, showing that at 4.2 K, high Q{sub 0} out to medium fields was reproducible, resulting in an average quench field of 14 MV/m and an average 4.2 K Q{sub 0} at quench of 8 × 10{sup 9}. In each case, the peak surface magnetic field at quench was well above H{sub c1}, showing that it is not a limiting field in these cavities. The coating with the best performance had a quench field of 17 MV/m, exceeding gradient requirements for state-of-the-art high duty factor SRF accelerators. It is also shown that—taking into account the thermodynamic efficiency of the cryogenic plant—the 4.2 K Q{sub 0} values obtained meet the AC power consumption requirements of state-of-the-art high duty factor accelerators, making this a proof-of-principle demonstration for Nb{sub 3}Sn cavities in future applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

An array of virtual Frisch-grid CdZnTe detectors and a front-end application-specific integrated circuit for large-area position-sensitive gamma-ray cameras

We developed a robust and low-cost array of virtual Frisch-grid CdZnTe (CZT) detectors coupled to a front-end readout ASIC for spectroscopy and imaging of gamma rays. The array operates as a self-reliant detector module. It is comprised of 36 close-packed 6x6x15 mm 3 detectors grouped into 3x3 sub-arrays of 2x2 detectors with the common cathodes. The front-end analog ASIC accommodates up to 36 anode and 9 cathode inputs. Several detector modules can be integrated into a single- or multi-layer unit operating as a Compton or a coded-aperture camera. We present the results from testing two fully assembled modules and readout electronics. The further enhancement of the arrays’ performance and reduction of their cost are made possible by using position-sensitive virtual Frisch-grid detectors, which allow for accurate corrections of the response of material non-uniformities caused by crystal defects.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions

This work describes the implementation and applications of non-Hermitian self-consistent field (NH-SCF) theory with complex basis functions for the ab initio computation of positions and widths of shape resonances in molecules. We utilize both the restricted open-shell and the previously unexplored spin-unrestricted variants to compute Siegert energies of several anionic shape resonances in small diatomic and polyatomic molecules including carbon tetrafluoride which has been the subject of several recent experimental studies. The computation of general molecular properties from a non-Hermitian wavefunction is discussed, and a density-based analysis is applied to the {sup 2}B{sub 1} shape resonance in formaldehyde. Spin-unrestricted NH-SCF is used to compute a complex potential energy surface for the carbon monoxide anion which correctly describes dissociation.

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

Kekulé valence bond order in an extended Hubbard model on the honeycomb lattice with possible applications to twisted bilayer graphene

Using large-scale quantum Monte Carlo simulations, we exactly solve a model of fermions hopping on the honeycomb lattice with cluster charge interactions, which has been proposed as an effective model with possible application to twisted bilayer graphene near half-filling. Here, we find an interaction driven semimetal to insulator transition to an insulating phase consisting of a valence bond solid with Kekulé pattern. Finite size scaling reveals that the phase transition of the semimetal to Kekulé valence bond solid phase is continuous and belongs to chiral XY universality class.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Scalar Field Comparison with Topological Descriptors: Properties and Applications for Scientific Visualization

In topological data analysis and visualization, topological descriptors such as persistence diagrams, merge trees, contour trees, Reeb graphs, and Morse–Smale complexes play an essential role in capturing the shape of scalar field data. Herein we present a state–of–the–art report on scalar field comparison using topological descriptors. We provide a taxonomy of existing approaches based on visualization tasks associated with three categories of data: single fields, time–varying fields, and ensembles. These tasks include symmetry detection, periodicity detection, key event/feature detection, feature tracking, clustering, and structure statistics. Our main contributions include the formulation of a set of desirable mathematical and computational properties of comparative measures, and the classification of visualization tasks and applications that are enabled by these measures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Application of linear least squares to the analysis of Auger electron spectroscopy depth profiles of plutonium oxides [Application of linear least squares to the analysis of AES depth profiles of plutonium oxides]

In this paper, the application of the linear least squares (LLS) methodology allows for quantitative determination of variation in material composition with depth. LLS fits were applied to decompose and enhance the interpretation of spectra obtained by Auger electron spectroscopy during depth profiles of oxidized plutonium surfaces. By means of the LLS algorithm, chemical state assignments of the Pu P 1 VV/O 45 VV, O KLL, and C KLL Auger transitions were determined and the existence of a subsurface oxycarbide layer was identified, with confirmation of the oxide and metal components provided from comparison to previous measurements of standard samples.

36 MATERIALS SCIENCE↗
DOE OSTI2015

High Miller-Index Germanium Crystals For High-Energy X-ray Imaging Applications

Near-normal-incidence bent crystals are widely used for x-ray imaging applications. Advantages include high collection solid angle and potentially high efficiency for narrow-band sources, while disadvantages include relatively large (several Å) interatomic spacings and a limited number of suitable matches between a crystal 2d value and an integral multiple of useful emission line wavelengths. The disadvantages become more significant at x-ray energies >10 keV. The former disadvantage can be mitigated by using high-order reflections from crystal planes having low Miller indices, but both disadvantages can be mitigated by using low-order reflections from crystal planes having high Miller indices. We report here on integrated reflectivity measurements we performed of Ge (15,7,7) (2d=0.6296 Å), a candidate for imaging Ru He-α (θ(B)=87°). We find good agreement with calculations, and the data show a multitude of closely spaced reflections with slightly different Bragg angles including a fifth-order reflection of Ge (3,1,1) that has comparable reflectivity. This demonstrates that arbitrary choices of Miller indices in Ge crystals can be used to fine-tune Bragg angles for near-normal-incidence x-ray imaging at tens of kiloelectron volt x-ray energies with minimal lower-energy contamination from lower-order reflections, and that existing calculational tools can be used to reliably estimate integrated reflectivity.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Disordered spontaneously buckled optical gratings for improved lighting applications

Technologies for directing daylight deeper within a building space are highly sought after for energy efficiency applications in order to offset artificial lighting costs and to improve workplace productivity via the use of natural light. Vertical window coatings that can perform this task by redistributing sunlight deeper into a space are especially attractive as they are significantly more straightforward to incorporate into a wide variety of architectures as well as to retrofit into existing facades as compared to roof-based skylights or bulky horizontal daylight shelf type options. The potential energy savings are even greater when one takes into account the fact that such technologies would mitigate harsh glare, allowing window shades to be open for longer portions of the day. However, low-cost and readily scalable techniques are essential for widespread adoption of these window coating technologies. Here, we describe a potentially low-cost method to create a window coating that could enhance daylight penetration, requiring only a thin film of polymeric material deposited on an elastomeric substrate. The resulting structure is a disordered, spontaneously buckled optical grating that spreads incident light without noticeable chromatic dispersion due to its stochastic patterning. The described method has the potential to improve energy efficiency and while maintaining acceptable optical clarity.

De Vetter, Brent M.↗
DOE OSTI2018

Low‐Field Borehole NMR Applications in the Near‐Surface Environment

Core Ideas Low‐field borehole NMR characterizes subsurface heterogeneities from pore to macro scales. Borehole NMR is sensitive to biogeochemical processes and conversions in the subsurface. Development of borehole NMR benefits hydrogeology, soil management, and engineering. The inherent heterogeneity of the near subsurface (<200 m below the ground surface) presents challenges for agricultural water management, hydrogeologic characterization, and engineering, among other fields. Borehole nuclear magnetic resonance (NMR) has the potential not only to describe this heterogeneity in space nondestructively but also to monitor physical and chemical changes in the subsurface with time. Nuclear magnetic resonance is sensitive to parameters of interest like porosity and permeability, saturation, fluid viscosity, and formation mineralogy. Borehole NMR tools have been used to measure soil moisture in model soils, and recent advances in low‐field borehole NMR instrumentation allow estimation of hydraulic properties of unconsolidated aquifers. We also demonstrate the potential for low‐field borehole NMR tools to monitor field‐relevant biogeochemical processes like biofilm accumulation and microbially induced calcite precipitation at laboratory and field scales. Finally, we address some remaining challenges and areas of future research, as well as other possible applications where borehole NMR could provide valuable complementary data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗