Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “study”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Adsorption Properties of Au−Ni Surface Alloys with a Nonstoichiometric Moiré Structure: A Density Functional Theory Study

Due to the large lattice mismatch between gold and nickel, gold–nickel surface alloys can form unique nonstoichiometric overlayer structures characterized by a moiré pattern and subsurface defects. For this work, we performed density functional theory (DFT) calculations to study the adsorption of molecular oxygen, atomic hydrogen, and atomic carbon on a gold–nickel(111) surface alloy with 0.46 monolayer gold randomly distributed in the surface layer. We observed six distinct adsorption structures for molecular oxygen characterized by intramolecular stretching frequencies of <700, 729, 795, 857, 929, and 1004 cm –1 , which describe well the experimentally observed high-resolution electron energy-loss spectra. Surface atomic hydrogen adsorption is associated with adsorbate–surface modes in the ∼1000 cm –1 range, while subsurface hydrogen can have features as low as ∼400 cm –1 . We observed a unique adsorption structure for atomic carbon inside the surface dislocation loop defect, which explains the experimentally observed low carbon-surface mode at ∼340 cm –1 . Our study sheds light on the unique adsorption properties of the gold–nickel surface alloys and helps with rationalizing vibrational frequency experimental studies for this system.

adsorption↗
DOE OSTI2024

First-Principles Study on the Role of Cu and Cl-Based Dopants in NiO

Utilization of wide band gap oxide-based materials in thin-film solar energy technologies has increased in recent years. Among the numerous candidate oxide materials, NiO has shown many desirable optoelectronic properties that are applicable to thin-film PV technologies such as cadmium telluride PV. However, one critical factor requiring further investigation is the p-type doping behavior of NiO, specifically when the cadmium telluride solar cell undergoes conventional processes such as copper doping and chlorine-based activation treatment. The previous literature has shown a large degree of variability in hole concentrations in NiO when copper is used as the primary dopant. This study uses first-principles computational modeling based on density functional theory coupled with defect equilibria calculations to quantitatively explore the role of copper and chlorine-based extrinsic dopants in the p-type doping activity of NiO. The study reveals the importance of extrinsic dopants and their binding interactions with nickel vacancies to effectively p-dope NiO. It is suggested that both the formation of V Ni + Cu Ni and V Ni + Cl O defect pairs under a supersaturated state of NiO are potential mechanisms for increasing hole densities. On the other hand, the production of 2Cu Ni severely limits the effectiveness of p-doping in NiO, even in the presence of the aforementioned defect pairs. Furthermore, the study provides a guideline for experimentalists interested in using copper or chlorine species to understand how to controllably p-dope NiO during thin-film synthesis.

chlorine↗
DOE OSTI2016

An X-ray and Neutron Scattering Study of the Formation of Core-Shell Type Polyoxometalates

A typical type of core-shell polyoxometalates can be obtained through the Keggin-type polyoxometalatetemplated growth of a layer of spherical shell structure of {Mo72Fe30}. Small angle X-ray scattering is used to study the structural features and stability of the core-shell structures in aqueous solutions. Timeresolved small angle X-ray scattering is applied to monitor the synthetic reactions and a three-stage formation mechanism is proposed to describe the synthesis of the core-shell polyoxometalates based on the monitoring results. New protocols have been developed by fitting the X-ray data with customed physical models, which provide more convincing, objective, and completed data interpretation. Quasielastic and inelastic neutron scattering are used to probe the dynamics of water molecules in the core-shell structures and two different types of water molecules, the confined and structured water, are observed. These water molecules play an important role in bridging core and shell structures and stabilizing the cluster structures.

Yin, Panchao↗
DOE OSTI2015

Simulation study of 3–5 keV x-ray conversion efficiency from Ar K-shell vs. Ag L-shell targets on the National Ignition Facility laser

Tailored, high-flux, multi-keV x-ray sources are desirable for studying x-ray interactions with matter for various civilian, space and military applications. For this study, we focus on designing an efficient laser-driven non-local thermodynamic equilibrium 3–5 keV x-ray source from photon-energy-matched Ar K-shell and Ag L-shell targets at sub-critical densities (∼n{sub c}/10) to ensure supersonic, volumetric laser heating with minimal losses to kinetic energy, thermal x rays and laser-plasma instabilities. Using HYDRA, a multi-dimensional, arbitrary Lagrangian-Eulerian, radiation-hydrodynamics code, we performed a parameter study by varying initial target density and laser parameters for each material using conditions readily achievable on the National Ignition Facility (NIF) laser. We employ a model, benchmarked against Kr data collected on the NIF, that uses flux-limited Lee-More thermal conductivity and multi-group implicit Monte-Carlo photonics with non-local thermodynamic equilibrium, detailed super-configuration accounting opacities from CRETIN, an atomic-kinetics code. While the highest power laser configurations produced the largest x-ray yields, we report that the peak simulated laser to 3–5 keV x-ray conversion efficiencies of 17.7% and 36.4% for Ar and Ag, respectively, occurred at lower powers between ∼100–150 TW. For identical initial target densities and laser illumination, the Ag L-shell is observed to have ≳10× higher emissivity per ion per deposited laser energy than the Ar K-shell. Although such low-density Ag targets have not yet been demonstrated, simulations of targets fabricated using atomic layer deposition of Ag on silica aerogels (∼20% by atomic fraction) suggest similar performance to atomically pure metal foams and that either fabrication technique may be worth pursuing for an efficient 3–5 keV x-ray source on NIF.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

An apparatus for studying electrical breakdown in liquid helium at 0.4 K and testing electrode materials for the neutron electric dipole moment experiment at the Spallation Neutron Source

In this study, we have constructed an apparatus to study DC electrical breakdown in liquid helium at temperatures as low as 0.4 K and at pressures between the saturated vapor pressure and ~600 Torr. The apparatus can house a set of electrodes that are 12 cm in diameter with a gap of 1–2 cm between them, and a potential up to ±50 kV can be applied to each electrode. Initial results demonstrated that it is possible to apply fields exceeding 100 kV/cm in a 1 cm gap between two electropolished stainless steel electrodes 12 cm in diameter for a wide range of pressures at 0.4 K. We also measured the current between two electrodes. Our initial results, I < 1 pA at 45 kV, correspond to a lower bound on the effective volume resistivity of liquid helium of ρ V > 5 × 10 18 Ω cm. This lower bound is 5 times larger than the bound previously measured. Finally, we report the design, construction, and operational experience of the apparatus, as well as initial results

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Determining whether metals nucleate homogeneously on graphite: A case study with copper

In this study, we observe that Cu clusters grow on surface terraces of graphite as a result of physical vapor deposition in ultrahigh vacuum. We show that the observation is incompatible with a variety of models incorporating homogeneous nucleation and calculations of atomic-scale energetics. An alternative explanation, ion-mediated heterogeneous nucleation, is proposed and validated, both with theory and experiment. This serves as a case study in identifying when and whether the simple, common observation of metal clusters on carbon-rich surfaces can be interpreted in terms of homogeneous nucleation. We describe a general approach for making system-specific and laboratory-specific predictions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Search for doubly charmed baryons and study of charmed strange baryons at Belle

We report results of a study of doubly charmed baryons and charmed strange baryons. The analysis is performed using a 980 fb –1 data sample collected with the Belle detector at the KEKB asymmetric-energy e + e – collider. Here, we search for doubly charmed baryons Ξ$^{+(+)}_{cc}$ with the Λ$^{+}_{c}$K – π + (π + ) and Ξ$^{0}_{c}$π + (π + ) final states. No significant signal is observed. We also search for two excited charmed strange baryons, Ξ c (3055) + and Ξ c (3123) + with the Σ$^{++}_{c}$(2455)K – and Σ$^{++}_{c}$(2520)K – final states. Here, the Ξ c (3055) + signal is observed with a significance of 6.6 standard deviations including systematic uncertainty, while no signature of the Ξ c (3123) + is seen. We also study properties of the Ξ c (2645) + and measure a width of 2.6 ± 0.2(stat) ± 0.4(syst) MeV/c 2 , which is the first significant determination.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Identifying, studying and making good use of macromolecular crystals

As technology advances, the crystal volume that can be used to collect useful X-ray diffraction data decreases. The technologies available to detect and study growing crystals beyond the optical resolution limit and methods to successfully place the crystal into the X-ray beam are discussed. Structural biology has contributed tremendous knowledge to the understanding of life on the molecular scale. The Protein Data Bank, a depository of this structural knowledge, currently contains over 100 000 protein structures, with the majority stemming from X-ray crystallography. As the name might suggest, crystallography requires crystals. As detectors become more sensitive and X-ray sources more intense, the notion of a crystal is gradually changing from one large enough to embellish expensive jewellery to objects that have external dimensions of the order of the wavelength of visible light. Identifying these crystals is a prerequisite to their study. This paper discusses developments in identifying these crystals during crystallization screening and distinguishing them from other potential outcomes. The practical aspects of ensuring that once a crystal is identified it can then be positioned in the X-ray beam for data collection are also addressed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Integrated ‘omics analysis for studying the microbial community response to a pH perturbation of a cellulose-degrading bioreactor culture

Propionate accumulation is a common indicator of process imbalances in anaerobic bioreactor systems. The accumulation of propionate can occur due to low retention rates, hydrogen accumulation, or mechanical changes affecting the proximity between propionate oxidizers and partner species, thereby preventing necessary electron transfer. Few studies, however, have observed the changes in microbial community structure during propionate accumulation. We used 454 pyrosequencing of 16S rDNA to evaluate the community membership during propionate accumulations in replicate bioreactors with rumen based cultures. Half of the culture volume from a parent reactor was transferred to a sterile “daughter” reactor, and both systems were run identically. Both reactors experienced a propionate accumulation after roughly 10 days, with the propionate accumulation being less pronounced in the parent reactor as compared to the daughter reactor. Non-metric multidimensional scaling (NMDS) was used to determine clustering patterns of the samples, and correlative methods were used to determine which OTUs were significantly associated with the movements of samples along the NMDS axes. The presence of Saccharofermentans characterized the position of early samples, whereas the presence of Ruminococcus and Succiniclasticum were more indicative of the positions of later samples. Hydrogen accumulation and low sequence counts indicated low methanogen activity. Although both reactor systems were closed to microbial inputs due to the sterilization of influent media, we recorded significant increases in reactor diversity over time. This suggests that changes in the abundances of dominant community members may affect the sequencing of rare taxa within samples.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Studies of basic limitations on production, transport and acceleration of the high intensity polarized H{sup −} beam in the RHIC polarized ion source

Basic limitations on the high-intensity polarized H{sup −} ion beam production and transport were experimentally studied in charge-exchange collisions of the neutral atomic hydrogen beam in the Na-vaporjet ionizer cell. The energy dependence of space-charge effects on the beam instabilities and losses were studied and described in the model of synthetic H{sup +} — H{sup −} beam transport. A xenon gas admixture to the H{sup −} ion production cell and beam transport line greatly improves the space-charge compensation, which is also successfully described in the simulations. These studies are the part of the polarized source upgrade project for RHIC.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

Studies of Nucleon Resonance Structure in Exclusive Meson Electroproduction

The studies of N* structure represent a key direction in the N* Program with CLAS detector. After 12 GeV Upgrade, the dedicated experiment on the studies of N* structure at largest photon virtualities ever achieved Q^2<12 GeV^2 is scheduled for the first year of running with the CLAS12 detector. The current status and plans for theory support of the N* structure studies in exclusive meson electroproduction are presented. They include the recent advances in the reaction theory for extraction of N* electrocouplings from the data and the approaches for high level theoretical interpretation of these fundamental quantities, allowing us to access dynamics of non-perturbative strong interaction which is responsible for the resonance formation and explore how it emerges from QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Activity and Stability of (Pr 1-x Nd x ) 2 NiO 4 as Cathodes for Solid Oxide Fuel Cells: Part V. In Situ Studies of Phase Evolution

This study is to complement an early report (the manuscript is attached for review purpose) on the role of interlayer on activity and performance stability in praseodymium nickelates. The aforementioned report showed a remarkable 48% increase in power density while switching from common GDC interlayer to a new interlayer chemistry (PGCO). Furthermore, a stable long-term performance was linked with suppressed reaction between the cathode and PGCO interlayer. In this article, we report in situ studies of the phase evolution. The high energy XRD studies at a synchrotron source showed fully suppressed phase transition in praseodymium nickelates with PGCO interlayer, while the electrodes on the GDC interlayer undergo substantial phase transformation. Furthermore, in operando and post-test XRD analyses shown fully suppressed structural changes in electrodes operated in full cells at 750°C and 0.80 V for 500 hours. SEM-EDS analysis showed that the formation of PrO x at the cathode-interlayer interface may play a role in a decrease of mechanical integrity of the interfaces, due to thermal expansion mismatch, leading to a local stress between the two phases. Furthermore, phase evolution at a narrow interface may propagate toward the electrode bulk, leading to structural changes Q1 and performance degradation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

HVDC Macrogrid Modeling for Power-flow and Transient Stability Studies in North American Continental-Level Interconnections

High Voltage Direct Current (HVDC) transmission lines are being constructed throughout the world, aided by advancements in power electronics and the potential value to transfer power between distant areas and off-shore locations. Multiple HVDC lines within and across large AC interconnections could bring about economic benefits such as interregional capacity exchange, and transfer of low-cost, distant electric energy directly to load centers. In addition, network configuration of HVDC lines could result in additional benefits that have not been deeply studied. This paper describes the modeling process for continental-level power system interconnections with the addition of multiple HVDC lines configured as a macrogrid. The models used for study are based on industry-accepted power-flow and dynamic system models for the North American Eastern and Western Interconnections. The model provides insight on feasibility and initial steady-state and stability tests of the HVDC macrogrid and its interactions with the existing electricity infrastructure, opening the door to analysis of the technical value of such a macrogrid.

HVDC transmission, North American Power Grids, AC ↗