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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Effects of working pressure on morphology, structural, electrical and optical properties of a-InGaZnO thin films

Amorphous In–Ga–Zn–O (a-IGZO) thin films (∼200 nm thickness) were deposited by radio-frequency (RF) magnetron sputtering on silicon and glass substrates at various working pressures (0.67–2.67 Pa) and a fixed oxygen-to-argon gas-flow ratio (O{sub 2}/Ar = 5%). The transparency of all of the films was more than 85% in the visible range. With increased working pressure, the surface morphology of the films, as observed under atomic force microscopy (AFM), became rough; the optical band gap, estimated by Tauc plot, increased, and the mobility and carrier concentrations, according to Hall measurement, decreased and increased, respectively. The resistivity of the films initially decreased (up to 2.00 Pa working pressure) and then increased (at 2.67 Pa). It is suggested that the electrical property changes were affected by the role of the oxygen vacancies, whether as effective donors or as scattering centers.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Methodology for quantification of waste generated in Spanish railway construction works

Highlights: Black-Right-Pointing-Pointer Two equations for C and D waste estimation in railway construction works are developed. Black-Right-Pointing-Pointer Mixed C and D waste is the most generated category during railway construction works. Black-Right-Pointing-Pointer Tunnel construction is essential to quantify the waste generated during the works. Black-Right-Pointing-Pointer There is a relationship between C and D waste generated and railway functional units. Black-Right-Pointing-Pointer The methodology proposed can be used to obtain new constants for other areas. - Abstract: In the last years, the European Union (EU) has been focused on the reduction of construction and demolition (C and D) waste. Specifically, in 2006, Spain generated roughly 47 million tons of C and D waste, of which only 13.6% was recycled. This situation has lead to the drawing up of many regulations on C and D waste during the past years forcing EU countries to include new measures for waste prevention and recycling. Among these measures, the mandatory obligation to quantify the C and D waste expected to be originated during a construction project is mandated. However, limited data is available on civil engineering projects. Therefore, the aim of this research study is to improve C and D waste management in railway projects, by developing a model for C and D waste quantification. For this purpose, we develop two equations which estimate in advance the amount, both in weight and volume, of the C and D waste likely to be generated in railway construction projects, including the category of C and D waste generated for the entire project.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Impact of Construction Waste Disposal Charging Scheme on work practices at construction sites in Hong Kong

Highlights: Black-Right-Pointing-Pointer A significant reduction of construction waste was achieved at the first 3 years of CWDCS implementation. Black-Right-Pointing-Pointer However, the reduction cannot be sustained. Black-Right-Pointing-Pointer Implementation of the CWDCS has generated positive effects in waste reduction by all main trades. - Abstract: Waste management in the building industry in Hong Kong has become an important environmental issue. Particularly, an increasing amount of construction and demolition (C and D) waste is being disposed at landfill sites. In order to reduce waste generation and encourage reuse and recycling, the Hong Kong Government has implemented the Construction Waste Disposal Charging Scheme (CWDCS) to levy charges on C and D waste disposal to landfills. In order to provide information on the changes in reducing waste generation practice among construction participants in various work trades, a study was conducted after 3 years of implementation of the CWDCS via a structured questionnaire survey in the building industry in Hong Kong. The study result has revealed changes with work flows of the major trades as well as differentiating the levels of waste reduced. Three building projects in the public and private sectors were selected as case studies to demonstrate the changes in work flows and the reduction of waste achieved. The research findings reveal that a significant reduction of construction waste was achieved at the first 3 years (2006-2008) of CWDCS implementation. However, the reduction cannot be sustained. The major trades have been influenced to a certain extent by the implementation of the CWDCS. Slight improvement in waste management practices was observed, but reduction of construction waste in the wet-finishing and dry-finishing trades has undergone little improvement. Implementation of the CWDCS has not yet motivated subcontractors to change their methods of construction so as to reduce C and D waste.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Surface Termination Dependent Work Function and Electronic Properties of Ti 3 C 2 T x MXene

MXenes, an emerging family of 2D transition metal carbides and nitrides, have shown promise in various applications, such as energy storage, electromagnetic interference shielding, conductive thin films, photonics, and photothermal therapy. Their metallic nature, wide range of optical absorption, and tunable surface chemistry are the key to their success in those applications. The physical properties of MXenes are known to be strongly dependent on their surface terminations. In this study, we investigated the electronic properties of Ti 3 C 2 T x for different surface terminations, as achieved by different annealing temperatures, with the help of photoelectron spectroscopy, inverse photoelectron spectroscopy, and density functional theory calculations. We find that fluorine occupies solely the face-centered cubic adsorption site, whereas oxygen initially occupies at least two different adsorption sites, followed by a rearrangement after fluorine desorption at high annealing temperatures. The measured electronic structure of Ti 3 C 2 T x showed strong dispersion of more than 1 eV, which we conclude to stem from Ti–O bonds by comparing it to calculated band structures. We further measured the work function of Ti 3 C 2 T x as a function of annealing temperature and found that it is in the range of 3.9–4.8 eV, depending on the surface composition. A comparison of the experimental work function to detailed density functional theory calculations shows that the measured value is not simply an average of the work function values of uniformly terminated Ti 3 C 2 surfaces but that the interplay between the different surface moieties and their local dipoles plays a crucial role.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Intergranular Hotspots: A Molecular Dynamics Study on the Influence of Compressive and Shear Work

Numerous crystal- and microstructural-level mechanisms are at play in the formation of hotspots, which are known to govern high explosives initiation behavior. Most of these mechanisms, including pore collapse, interfacial friction, and shear banding, involve both compressive and shear work done within the material and have thus far remained difficult to separate. Here, we assess hotspots formed at shocked crystal–crystal interfaces using quasi-1D molecular dynamics simulations that isolate effects due to compression and shear. Two high explosive materials are considered (TATB and PETN) that exhibit distinctly different levels of molecular conformational flexibility and crystal packing anisotropy. Temperature and intramolecular strain energy localization in the hotspot are assessed through parametric variation of the crystal orientation and two velocity components that respectively modulate compression and shear work. The resulting hotspots are found to be highly localized to a region within 5–20 nm of the crystal–crystal interface. Compressive work plays a considerably larger role in localizing temperature and intramolecular strain energy for both materials and all crystal orientations considered. Shear induces a moderate increase in energy localization relative to unsheared cases only for relatively weak compressive shock pressures of approximately 10 GPa. These results help isolate and rank the relative importance of hotspot generation mechanisms and are anticipated to guide the treatment of crystal–crystal interfaces in coarse-grained models of polycrystalline high-explosive materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Dye Nanoaggregate Structures in MK-2, N3, and N749 Dye···TiO 2 Interfaces That Represent Dye-Sensitized Solar Cell Working Electrodes

The working electrode of a dye-sensitized solar cell (DSSC) consists of dye molecules adsorbed onto nanoparticles of a semiconductor such as TiO 2 . A reliable prediction of the DSSC photovoltaic performance of a given dye requires in-depth knowledge about the precise structure of the dye···TiO 2 interface. In this work, X-ray reflectometry (XRR) and grazing-incidence small-angle X-ray scattering (GISAXS) are employed to determine the dye···TiO 2 interfacial structure and associated dye aggregation behavior of three high-performance DSSC dyes, i.e., a metal-free organic dye, MK-2, and the two archetypal ruthenium-based organometallic dyes, N3 and N749 (Black Dye). Results show that all three dyes form nanoaggregates in dye···TiO 2 interfaces. We determine the dye nanoaggregate separations, sizes, distribution densities, and the extent of short-range order within each dye self-assembly in the longitudinal and lateral directions. Dye···TiO 2 composites fabricated using dye solutions of varying concentrations are analyzed. We find that nanoaggregates of the three dyes are separated by several hundred nanometers (158-203 nm) in dye···TiO 2 interfaces that have been fabricated using concentrated dye solutions (0.5 mM or 1.0 mM). MK-2 and N749 dyes also display smaller interparticle separations. Dye nanoparticle diameters are of the order of 156-198 nm, sizes that are comparable to the largest interparticle separations. Thus, no extraneous dye particles can be fitted into gaps between particles, so the dye self-assembly is saturated. Self-assemblies of all three dyes exhibit both lateral and longitudinal short-range order; N3 displays a particularly short coherence length along the TiO 2 surface, with extensive structured disorder along the longitudinal direction. The operation of DSSC working electrodes would therefore seem to be dependent on a dye self-assembly that may exhibit several levels of structural granularity and dye aggregation effects.

14 SOLAR ENERGY↗
DOE OSTI2020

Atmospheric Research Over the Extended Western North Atlantic Ocean Region and North American East Coast: A Review of Past Work and Challenges Ahead

Decades of atmospheric research have focused on the extended Western North Atlantic Ocean (WNAO) region, including the East Coast of North America and the island of Bermuda, because of its unique location that offers accessibility, gradients in important atmospheric parameters, and a range of meteorological regimes leading to diverse conditions that are poorly understood. This work reviews decades of scientific investigations for the extended WNAO region. Approximately 40 combined field campaigns and long-term monitoring programs, in addition to 563 peer-reviewed publications between 1950 and 2019 have provided a firm foundation of knowledge for the extended WNAO region. Of particular importance in this region has been extensive work at the island of Bermuda that is host to important time series records of oceanic and atmospheric variables. Our review categorizes WNAO research into eight major categories, with some studies fitting into multiple categories (relative %): Aerosols (26%), Gases (23%), Development/Validation of Techniques, Models, and Retrievals (17%), Meteorology and Transport (10%), Air-Sea Interactions (9%), Wet Deposition (6%), Clouds/Storms (6%), and Aerosol-Cloud Interactions (3%). These extensive works have revealed a series of major knowledge gaps. For instance, a disproportionately low number of studies have been devoted to aerosol-cloud interactions, which is identified here as one of the most pressing research needs for the extended WNAO region. Recommendations for future research are provided in the categories highlighted above. Part 2 of this paper series will summarize major spatial and temporal features for the extended WNAO region.

Sorooshian, Armin↗
DOE OSTI2020

Correlating work hardening with co-activation of stacking fault strengthening and transformation in a high entropy alloy using in-situ neutron diffraction

Transformation induced plasticity (TRIP) leads to enhancements in ductility in low stacking fault energy (SFE) alloys, however to achieve an unconventional increase in strength simultaneously, there must be barriers to dislocation motion. While stacking faults (SFs) contribute to strengthening by impeding dislocation motion, the contribution of SF strengthening to work hardening during deformation is not well understood; as compared to dislocation slip, twinning induced plasticity (TWIP) and TRIP. Thus, we used in-situ neutron diffraction to correlate SF strengthening to work hardening behavior in a low SFE Fe 40 Mn 20 Cr 15 Co 20 Si 5 (at%) high entropy alloy, SFE ~ 6.31 mJ m –2 . Cooperative activation of multiple mechanisms was indicated by increases in SF strengthening and γ-f.c.c. → ε-h.c.p. transformation leading to a simultaneous increase in strength and ductility. The present study demonstrates the application of in-situ, neutron or X-ray, diffraction techniques to correlating SF strengthening to work hardening.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Identifying the secondary electron cutoff in ultraviolet photoemission spectra for work function measurements of non-ideal surfaces

Abstract Absolute values of work functions can be determined in ultraviolet photoemission spectroscopy (UPS) by measuring the minimum kinetic energy of secondary electrons generated by a known photon energy. However, some samples can produce spectra that are difficult to interpret due to additional intensity below the true secondary electron cutoff. Disordered absorbates on elemental metals add small intensity below the onset for the transition metal surfaces studied, which can be attributed to energy losses after photoelectrons are generated. In contrast, spectra from WO 3−x films can produce multiple onsets with comparable intensity which do not fit this model. False onsets (in the context of work function measurements) can be minimized by optimizing experimental detection parameters including limiting analyzer acceptance angles and pass energy. True work functions can be identified by examining the onsets as the sample bias is varied.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Effects of Atomic Scale Roughness at Metal/insulator Interfaces on Metal Work Function

We evaluate the performance of different van der Waals (vdW) corrected density functional theory (DFT) methods in predicting the structure of perfect interfaces between the LiF(001), MgO(001), NiO(001) films on the Ag(001) surface and the resulting work function shift of Ag(001). The results demonstrate that including the van der Waals interaction is important for obtaining accurate interface structures and the metal work function shift. The work function shift results from a subtle interplay of several effects strongly affected by even small changes in the interface geometry. This makes the accuracy of theoretical methods insufficient for predicting the shift values better than within 0.2 eV. Most of the existing van der Waals corrected functionals are not particularly suited for studying metal/insulator interfaces. The lack of accurate experimental data on the interface geometries and surface rumpling of insulators hampers the calibration of existing and novel density functionals.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2013

High work-function hole transport layers by self-assembly using a fluorinated additive

The hole transport polymer poly(3,4-ethylenedioxythiophene):poly(4-styrenesulfonate) (PEDOT:PSS) derives many of its favorable properties from a PSS-rich interfacial layer that forms spontaneously during coating. Since PEDOT:PSS is only usable as a blend it is not possible to study PEDOT:PSS without this interfacial layer. Through the use of the self-doped polymer sulfonated poly(thiophene-3-[2-(2-methoxyethoxy) ethoxy]-2,5-diyl) (S-P3MEET) and a polyfluorinated ionomer (PFI) it is possible to compare transparent conducting organic films with and without interfacial layers and to understand their function. Using neutron reflectometry, we show that PFI preferentially segregates at the top surface of the film during coating and forms a thermally stable surface layer. Because of this distribution we find that even small amounts of PFI increase the electron work function of the HTL. We also find that annealing at 150°C and above reduces the work function compared to samples heated at lower temperatures. Using near edge x-ray absorption fine structure spectroscopy and gas chromatography we show that this reduction in work function is due to S-P3MEET being doped by PFI. Organic photovoltaic devices with S-P3MEET/PFI hole transport layers yield higher power conversion efficiency than devices with pure S-P3MEET or PEDOT:PSS hole transport layers. Additionally, devices with a doped interface layer of S-P3MEET/PFI show superior performance to those with un-doped S-P3MEET.

14 SOLAR ENERGY↗
DOE OSTI2023

Exploring the working range of automated standard dilution analysis of nutrient elements in foods by inductively coupled plasma optical emission spectrometry

Inductively coupled plasma optical emission spectrometry (ICP-OES) is an important tool for measuring nutrient elements in food. ICP-OES methods typically determine analytical concentrations using external standard calibration but can be susceptible to matrix effects. The method of standard additions does not suffer from matrix effects but is time consuming and labor intensive. Automated standard dilution analysis (SDA) allows for online matrix matched calibration without preparing individual standard additions for each sample matrix. This approach may solve both time and matrix issues and has been described in the literature as an attractive alternative to standard additions. The working range of the method for nutrient elements, however, is an understudied feature of SDA that may be a potential drawback to routine analysis of foods. We evaluated automated SDA performance through the analysis of 10 reference materials and four fortified (i.e., spiked) foods spanning the AOAC food triangle. We evaluated the working range, accuracy, and precision for analyses of nutrient elements in foods. Accepted accuracy (80–120% recovery) was achieved for 10 nutrient elements, Ca, Cu, Fe, K, Mg, Mn, Na, P, S, and Zn, when the analytical solution concentration to standard concentration ratio was less than 10. This equates to a working range for each element spanning at least two orders of magnitude. Removing outliers, Z scores (n = 95) ranged from –1.8 to 0.88, and the average recovery (n = 85) from fortification experiments was 97 ± 12% (2σ). Therefore, automated SDA applied to ICP-OES may be used for nutrient elemental analyses in samples with difficult matrices such as foods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Measurement of Work Hardening Behavior of Pure Titanium Sheet Using A Servo-Controlled Tube Bulge Testing Apparatus

Biaxial stress tests of rolled pure titanium sheet (JIS 1, 0.5 mm thick) have been carried out in order to investigate the anisotropic plastic deformation under biaxial tension. Rolled pure titanium sheet was bent and welded to make tubular specimens. Combined tension-internal pressure was applied to the tubular specimens using the servo-controlled tube bulge testing apparatus developed by one of the authors [Kuwabara, T., Yoshida, K., Narihara, K., Takahashi S., Int. J. Plasticity 21 (1), 101-117 (2002)], so that the strain rate ratio, {epsilon}{sub {phi}}:{epsilon}{theta}, in the axial ({phi}) and circumferential ({theta}) directions of the specimen was controlled to be constant. Contours of plastic work at different levels of plastic strain and stress paths under constant strain rate ratios have been observed in the first quadrant of stress space. It is found that the test material exhibits significant differential work hardening behavior with the increase of plastic work.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Long-Working-Distance Kirkpatrick-Baez Mirrors for Hard X-ray Beamlines at SPring-8

We designed and installed two types of long-working-distance Kirkpatrick-Baez (KB) mirrors and mirror manipulators, which were customized into each experiment for hard x-ray undulator beamlines at SPring-8. For the BL32XU RIKEN Targeted Proteins beamline, 400-mm-long KB focusing mirrors for a beam size of 1 {mu}m with a 730-mm-long working distance were designed for carrying out the structural analysis of protein microcrystals. We realized a focusing beam size of 0.9x0.9 {mu}m{sup 2}(FWHM) and a focusing intensity of 6x10{sup 10} (photons/s) at an x-ray energy of 12.4 keV. For the BL19LXU RIKEN SR Physics beamline, we developed KB mirrors for 100-nm focusing with a 100-mm-working distance for the purpose of nano-focus x-ray diffraction. A focusing beam size of 100x100 nm{sup 2}(FWHM) and a high focusing intensity of 3.7x10{sup 10} (photons/s) at an x-ray energy of 12.4 keV were realized.

43 PARTICLE ACCELERATORS↗
DOE OSTI2012

Summary Report of Working Group 7: Muon Colliders and Advanced Concepts

The primary subject of working group 7 at the 2012 Advanced Accelerator Concepts Workshop was muon accelerators for a muon collider or neutrino factory. Additionally, this working group included topics that did not fit well into other working groups. Two subjects were discussed by more than one speaker: lattices to create a perfectly integrable nonlinear lattice, and a Penning trap to create antihydrogen.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method

Molecular simulations of soft matter systems have been performed in recent years using a variety of systematically coarse-grained models. With these models, structural or thermodynamic properties can be quite accurately represented while the prediction of dynamic properties remains difficult, especially for multi-component systems. In this work, we use constraint molecular dynamics simulations for calculating dissipative pair forces which are used together with conditional reversible work (CRW) conservative forces in dissipative particle dynamics (DPD) simulations. The combined CRW-DPD approach aims to extend the representability of CRW models to dynamic properties and uses a bottom-up approach. Dissipative pair forces are derived from fluctuations of the direct atomistic forces between mapped groups. The conservative CRW potential is obtained from a similar series of constraint dynamics simulations and represents the reversible work performed to couple the direct atomistic interactions between the mapped atom groups. Neopentane, tetrachloromethane, cyclohexane, and n-hexane have been considered as model systems. These molecular liquids are simulated with atomistic molecular dynamics, coarse-grained molecular dynamics, and DPD. We find that the CRW-DPD models reproduce the liquid structure and diffusive dynamics of the liquid systems in reasonable agreement with the atomistic models when using single-site mapping schemes with beads containing five or six heavy atoms. For a two-site representation of n-hexane (3 carbons per bead), time scale separation can no longer be assumed and the DPD approach consequently fails to reproduce the atomistic dynamics.

2-2-DIMETHYLPROPANE↗
DOE OSTI2016

Effect of work of adhesion on deep bed filtration process

Collection of aerosol particles in the particular steps of the technology of their production, and purification of the air at the workplace and atmospheric environment, requires the efficient method of separation of particulate matter from the carrier gas. There are many papers published in last few years in which the deposition of particles on fibrous collectors is considered, Most of them assume that collisions between particle and collector surface is 100% effective. In this work we study the influence of particles and fiber properties on the deposition efficiency. For the purpose of this work the lattice-Boltzmann model describes fluid dynamics, while the solid particle motion is modeled by the Brownian dynamics. The interactions between particles and surface are modelled using energy balanced oscillatory model. The work of adhesion was estimated using Atomic Force Microscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Empirical correlations between the function of entropy ( Z S ) and net artificial viscous work in a shock physics hydrocode

Entropy is a state variable that may be obtained from any thermodynamically complete equation of state (EOS). However, hydrocode calculations that output the entropy often contain numerical errors; this is not because of the EOS, but rather the solution techniques that are used in hydrocodes (especially Eulerian) such as convection, remapping, and artificial viscosity. Here, in this work, empirical correlations are investigated to reduce the errors in entropy without altering the solution techniques for the conservation of mass, momentum, and energy. Specifically, these correlations are developed for the function of entropy Z S , and they depend upon the net artificial viscous work, as determined via Sandia National Laboratories’ shock physics hydrocode CTH. These results are a continuation of a prior effort to implement the entropy-based CREST reactive burn model in CTH, and they are presented here to stimulate further interest from the shock physics community. Future work is planned to study higher-dimensional shock waves, shock wave interactions, and possible ties between the empirical correlations and a physical law.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗