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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

The 2013 February 17 Sunquake in the Context of the Active Region's Magnetic Field Configuration

Sunquakes are created by the hydrodynamic response of the lower atmosphere to a sudden deposition of energy and momentum. In this study, we investigate a sunquake that occurred in NOAA active region 11675 on 2013 February 17. Observations of the corona, chromosphere, and photosphere are brought together for the first time with a nonlinear force-free model of the active region’s magnetic field in order to probe the magnetic environment in which the sunquake was initiated. We find that the sunquake was associated with the destabilization of a flux rope and an associated M-class GOES flare. Active region 11675 was in its emergence phase at the time of the sunquake and photospheric motions caused by the emergence heavily modified the flux rope and its associated quasi-separatrix layers, eventually triggering the flux rope’s instability. The flux rope was surrounded by an extended envelope of field lines rooted in a small area at the approximate position of the sunquake. We argue that the configuration of the envelope, by interacting with the expanding flux rope, created a “magnetic lens” that may have focussed energy on one particular location of the photosphere, creating the necessary conditions for the initiation of the sunquake.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Analysis of hafnium configuration of FLUOLE-2 program - 25409

The purpose of this paper is to present an analysis of the hafnium configuration of FLUOLE-2 program. FLUOLE-2 is a set of benchmark-type experiments dedicated to neutron attenuation analysis with the aim of improving the TRIPOLI-4{sup R} Monte Carlo code validation and industrial neutron physics scheme. The CEA developed this program, with the support of EDF, in order to be representative of 900 and 1450 MWe Pressurized Water Reactors operated in France. For that purpose, different stainless steel structures have been designed and appropriately positioned inside the EOLE facility located at Cadarache CEA center. EOLE is a pool type zero power reactor, composed of a cylindrical aluminum vessel with an over-structure of stainless steel, that is able to contain various types of core and related structures. The FLUOLE-2 core has been designed as a 29 x 29 pins square lattice of fuel rods. Different kind of dosimeters (cobalt, gold, tin, rhodium, indium, iron, nickel, titanium, aluminum, and vanadium) were irradiated inside and outside the core. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Sensitivity of summer ensembles of fledgling superparameterized U.S. mesoscale convective systems to cloud resolving model microphysics and grid configuration

The sensitivities of simulated mesoscale convective systems (MCSs) in the central U.S. to microphysics and grid configuration are evaluated here in a global climate model (GCM) that also permits global-scale feedbacks and variability. Since conventional GCMs do not simulate MCSs, studying their sensitivities in a global framework useful for climate change simulations has not previously been possible. To date, MCS sensitivity experiments have relied on controlled cloud resolving model (CRM) studies with limited domains, which avoid internal variability and neglect feedbacks between local convection and larger-scale dynamics. However, recent work with superparameterized (SP) GCMs has shown that eastward propagating MCS-like events are captured when embedded CRMs replace convective parameterizations. This study uses a SP version of the Community Atmosphere Model version 5 (SP-CAM5) to evaluate MCS sensitivities, applying an objective empirical orthogonal function algorithm to identify MCS-like events, and harmonizing composite storms to account for seasonal and spatial heterogeneity. A five-summer control simulation is used to assess the magnitude of internal and interannual variability relative to 10 sensitivity experiments with varied CRM parameters, including ice fall speed, one-moment and two-moment microphysics, and grid spacing. MCS sensitivities were found to be subtle with respect to internal variability, and indicate that ensembles of over 100 storms may be necessary to detect robust differences in SP-GCMs. Furthermore, these results emphasize that the properties of MCSs can vary widely across individual events, and improving their representation in global simulations with significant internal variability may require comparison to long (multidecadal) time series of observed events rather than single season field campaigns.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Templated Growth and Passivation of Vertically Oriented Antimony Selenide Thin Films for High-Efficiency Solar Cells in Substrate Configuration

Antimony selenide (Sb 2 Se 3 ) is a promising low-cost photovoltaic material with a 1D crystal structure. The grain orientation and defect passivation play a critical role in determining the performance of polycrystalline Sb 2 Se 3 thin-film solar cells. In this work, a seed layer is introduced on a molybdenum (Mo) substrate to template the growth of a vertically oriented, columnar Sb 2 Se 3 absorber layer by closed space sublimation. By controlling the grain orientation and compactness of the Sb 2 Se 3 seeds, obtain high-quality Sb 2 Se 3 absorber layers with passive Sb 2 Se 3 /Mo interfaces is obtained, which in turn improve the transport of photoexcited charge carriers through the absorber layer and its interfaces. Post-deposition annealing of absorber layers in ambient air is further utilized to passivate the defects in Sb 2 Se 3 and enhance the quality of the front heterojunction. As a result of systematic processing optimization, Sb 2 Se 3 planar heterojunction solar cells are fabricated in substrate configuration with a champion power conversion efficiency of 8.5%.

14 SOLAR ENERGY↗
DOE OSTI2018

Long-Life Lithium-Sulfur Batteries with a Bifunctional Cathode Substrate Configured with Boron Carbide Nanowires

Developing high-energy-density lithium–sulfur (Li–S) batteries relies on the design of electrode substrates that can host a high sulfur loading and still attain high electrochemical utilization. Herein, a new bifunctional cathode substrate configured with boron-carbide nanowires in situ grown on carbon nanofibers (B 4 C@CNF) is established through a facile catalyst-assisted process. The B 4 C nanowires acting as chemical-anchoring centers provide strong polysulfide adsorptivity, as validated by experimental data and first-principle calculations. Meanwhile, the catalytic effect of B 4 C also accelerates the redox kinetics of polysulfide conversion, contributing to enhanced rate capability. As a result, a remarkable capacity retention of 80% after 500 cycles as well as stable cyclability at 4C rate is accomplished with the cells employing B 4 C@CNF as a cathode substrate for sulfur. Moreover, the B 4 C@CNF substrate enables the cathode to achieve both high sulfur content (70 wt%) and sulfur loading (10.3 mg cm -2 ), delivering a superb areal capacity of 9 mAh cm -2 . In addition, Li–S pouch cells fabricated with the B 4 C@CNF substrate are able to host a high sulfur mass of 200 mg per cathode and deliver a high discharge capacity of 125 mAh after 50 cycles.

25 ENERGY STORAGE↗
DOE OSTI2018

Ultrafast Heterogeneous Nucleation Enables a Hierarchical Surface Configuration of Lithium‐Rich Layered Oxide Cathode Material for Enhanced Electrochemical Performances

Abstract Lithium‐rich layered oxides have attracted much attention for the high energy density, but they still suffer from cycling degradation and sluggish kinetic capability. In the present study, a novel modification of Li 1.143 Mn 0.544 Ni 0.136 Co 0.136 O 2 sphere cathode materials by a hierarchical surface configuration is proposed, which integrates advantages of dual oxide layers of both amorphous and nanocrystalline Al 2 O 3, as well as an inner spinel membrane. Mainly promoted by an ultrafast heterogeneous nucleation of Al(NO) 3 nanoseeds caused by huge solubility differences, it only takes several minutes for pretreatment. After common annealing at low temperature, the obtained material is capable to deliver a high discharge capacity of 296.3 mAh g −1 with initial Coulombic efficiency of 92.9% at 0.1 C rate, and maintain stable cycling at both 0.2 and 0.5 C rates. Besides, rate performances are also enhanced as a result of the superior interface gained after surface modification, which produces reduced polarization during cycling. Through comprehensive analyses, improved surface property and stability are confirmed as the key to these enhancements. This strategy is anticipated to inspire new modification designs in future high energy density cathode materials.

Guo, Haocheng↗
DOE OSTI2020

Tracking the Light-Induced Excited-State Dynamics and Structural Configurations of an Extraordinarily Long-Lived Metastable State at Room Temperature

Time-resolved X-ray (Tr-XAS) and optical transient absorption (OTA) spectroscopy in the pico-microsecond time scale coupled with Density Functional theory calculations are applied to study the light-induced spin crossover processes of a Fe-based macrocyclic complex in solution. Tr-XAS analysis after light illumination shows the formation of a seven-coordinated high spin quintet metastable state which relaxes to a six-coordinated high spin configuration before decaying to ground state. Kinetic analysis of the macrocyclic complex reveals an unprecedented long-lived decay lifetime of ~42.6 µs. Comparative studies with a non-macrocyclic counterpart illustrate a significantly shortened ~568-old decay lifetime of ~75 ns, and highlight the importance of the ligand arrangement in stabilizing the reactivity of the excited state. Lastly, OTA analysis shows the seven-coordinated high spin state to be formed within ~6.2 ps. Finally, these findings provide a complete understanding of the spin crossover reaction and relaxation pathways of the macrocyclic complex, and reveal the importance of a flexible coordination environment for their rational design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Improved Performance of Electroplated CZTS Thin-Film Solar Cells with Bifacial Configuration

Annealing in S vapor greatly improves the performance of electroplated Cu2ZnSnS4 (CZTS) solar cells based on the bifacial configuration of Al-doped ZnO (AZO, front contact)/ZnO/CdS/CZTS/indium tin oxide (ITO, back contact), as compared to H2S annealing in our previous works. S-vapor annealing does not cause severe damage to the conductivity of the ITO back contact. The highest device efficiency of 5.8% was reached under 1 sun illumination from the AZO side. The well-preformed devices based on the ITO back contact demonstrate smaller series resistances and better fill factors, as compared to our substrate-type devices using Mo back contacts. An interfacial reaction at the ITO back contact has been revealed in experiments, which contributes to the formation of SnO2-enriched interfacial layer and diffusion of In from ITO into CZTS through the Sn sites. Incorporation of In does not significantly change the optical and structural properties or the grain size of CZTS absorbers.

14 SOLAR ENERGY↗
DOE OSTI2020

Modeling ExB drift transport in conceptual slot divertor configurations

At DIII-D, a slot divertor concept, called small-angle-slot (SAS), is under development, aiming to enable detachment at relatively low plasma edge density. We report on simulations using the SOLPS-ITER two-dimensional edge code to examine the performance of conceptual “SAS 2” slot configurations. The focus of the analysis is on E × B drift effects on upstream density at detachment (UDD), with detachment marked by electron temperature T e ≤ 3 eV at the outer strike point (OSP). With toroidal field such that radial E × B drift carries particles from the OSP towards the private flux region (PFR), placing the OSP near the inner slot wall gives ≈20% lower UDD than having the OSP near the outer wall. The inner wall effectively traps the radial E × B drift flux, resulting in low T e and associated radial electric field in the PFR, and thus small losses from the slot to the inner target via poloidal E × B drift flux. With toroidal field reversed such that radial E × B drift is reversed, OSP placement near the inner wall gives ≈10% lower UDD than OSP placement near the outer wall. Although radial E × B flux is from the OSP towards the outer wall, this flux largely escapes the slot, raising the UDD. Finally, a change in the slot shaping is suggested with the goal of eliminating such E × B-driven particle losses from the slot.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Measurement of temperature of a dusty plasma from its configuration

A new concept called “configurational temperature” is introduced in the context of dusty plasma, where the temperature of the dust particles submerged in the plasma can be measured directly from the positional information of the individual dust particles and the interaction potential between the dust grains. This method does not require the velocity information of individual particles, which is a key parameter to measure the dust temperature in the conventional method. The technique is initially tested using two-dimensional (2D) OpenMP parallel molecular dynamics and Monte Carlo simulation and then compared with the temperature evaluated from experimental data. The experiment have been carried out in the Dusty Plasma Experimental (DPEx) device, where a 2D stationary plasma crystal of melamine formaldehyde particles is formed in the cathode sheath of a DC glow discharge argon plasma. The kinetic temperature of the dust is calculated using the standard particle image velocimetry technique at different pressures. An extended simulation result for the three-dimensional case is also presented, which can be employed for the temperature measurement of a three-dimensional dust crystal in laboratory devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Tuning Structural and Electronic Configuration of FeN 4 via External S for Enhanced Oxygen Reduction Reaction

The Fe–N–C material represents an attractive oxygen reduction reaction electrocatalyst, and the FeN 4 moiety has been identified as a very competitive catalytic active site. Fine tuning of the coordination structure of FeN 4 has an essential impact on the catalytic performance. Herein, we construct a sulfur‐modified Fe–N–C catalyst with controllable local coordination environment, where the Fe is coordinated with four in‐plane N and an axial external S. The external S atom affects not only the electron distribution but also the spin state of Fe in the FeN 4 active site. The appearance of higher valence states and spin states for Fe demonstrates the increase in unpaired electrons. With the above characteristics, the adsorption and desorption of the reactants at FeN 4 active sites are optimized, thus promoting the oxygen reduction reaction activity. This work explores the key point in electronic configuration and coordination environment tuning of FeN 4 through S doping and provides new insight into the construction of M–N–C‐based oxygen reduction reaction catalysts.

25 ENERGY STORAGE↗
DOE OSTI2016

The G‐JF Thermostat for Accurate Configurational Sampling in Soft‐Matter Simulations

Abstract We implement the statistically sound G‐JF thermostat for Langevin dynamics simulations into the ESPResSo molecular package for large‐scale simulations of soft‐matter systems. The implemented integration method is tested against the integrator currently used by the molecular package in simulations of a fluid bilayer membrane. While the latter exhibits deviations in the sampling statistics that increase with the integration time step dt , the former reproduces near‐correct configurational statistics for all dt within the stability range of the simulations. We conclude that, with very modest revisions to existing codes, one can significantly improve the performance of statistical sampling using Langevin thermostats.

Arad, Evyatar↗
DOE OSTI2015

Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine

To better understand the effects of low-level fluorine in graphene-based sensors, first-principles density functional theory (DFT) with van der Waals dispersion interactions has been employed to investigate the structure and impact of fluorine defects on the electrical properties of single-layer graphene films. The results show that both graphite-2H and graphene have zero band gaps. When fluorine bonds to a carbon atom, the carbon atom is pulled slightly above the graphene plane, creating what is referred to as a CF defect. The lowest-binding energy state is found to correspond to two CF defects on nearest neighbor sites, with one fluorine above the carbon plane and the other below the plane. Overall this has the effect of buckling the graphene. The results further show that the addition of fluorine to graphene leads to the formation of an energy band (BF) near the Fermi level, contributed mainly from the 2p orbitals of fluorine with a small contribution from the porbitals of the carbon. Among the 11 binding configurations studied, our results show that only in two cases does the BF serve as a conduction band and open a band gap of 0.37 eV and 0.24 eV respectively. The binding energy decreases with decreasing fluorine concentration due to the interaction between neighboring fluorine atoms. The obtained results are useful for sensor development and nanoelectronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Preliminary Insights Into the Feasibility of Determining the Purification Date of Enriched Uranium by Direct Measurement of the 230 Th/ 234 U Ratio Using an All-Faraday Detector Configuration on the Neoma MC-ICP-MS

Rationale: Mass spectrometric measurement of the 230 Th/ 234 U ratio to calculate the purification age of enriched uranium is typically conducted via a combination of ion counters and faraday detectors, thus requiring an inter-detector calibration scheme. Here, our aim is to understand whether the pursuit of a simplified measurement scheme involving only faraday detectors is feasible. Methods: We investigate the possibility of determining U-Th model ages for two enriched uranium standards (NBL U630 and U850) by direct measurement of the 230 Th/ 234 U ratio (without chromatographic separation or isotope dilution) on a ThermoFisher Scientific Neoma MC-ICP-MS utilizing both solution and laser ablation (LA)-based sampling techniques and an all-faraday detector configuration. Results: For the solution mode analyses conducted on aliquots containing sub μg/mL total U, we produce composite average 230 Th/ 234 U model dates of May 19, 1988 (± 351 days), and March 26, 1961 (± 2.5 years) using the directly measured 230 Th/ 234 U ratios for the NBL U630 and U850 uranium standards, which have certified purification dates of June 6, 1988 (± 190 days), and December 31, 1957 (± 36.5 days), respectively. The ages produced by LA-based sampling of dried residues of the same standards deposited onto cotton TexWipes are less accurate and of poorer precision (June 23, 2004 ± 8.7 years for U630 and December 21, 1965 ± 7.9 years for U850) but still yield meaningful information in regards to the purification date. Conclusions: We believe that further refinement of the all faraday detector measurement approach to include development of a more robust Th/U relative sensitivity factor determination, signal cutoff selection, and data processing protocols will allow for this approach to be confidently applied to enriched uranium materials with unknown purification histories. Potential advantages of the method include the reduced sample handling and infrastructure requirements as well as the ability to simultaneously generate a broad picture of the uranium isotopic composition in tandem with the U-Th age determination.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Emergent Epitaxial Configuration of Pr 3 IrO 7 Domains via YSZ (111) Substrate

The 5d rare Earth iridate is an intriguing material with exhibiting exotic electronic and magnetic phases due to spin-orbit coupled states. Ternary iridium oxides Ln 3 IrO 7 contain an unusual Ir 5+ (5d 4 ) system, which remain a subject of active research. Fabricating epitaxial Ln 3 IrO 7 films is challenging due to substrate compatibility, but it offers a valuable platform to explore electronic and magnetic behaviors under reduced dimensionality and substrate interactions, revealing novel phenomena based on Ir 5+ (5d 4 ). In this regard, this demonstrates that Pr 3 IrO 7 with its highly anisotropic orthorhombic structure can be epitaxially grown on a cubic (111)-oriented yttrium-stabilized ZrO 2 (YSZ) substrate. Pr 3 IrO 7 film exhibits six epitaxial domains, where the (220) and (202) planes aligning epitaxially to YSZ (111) with the threefold symmetry. This diverse domain configuration in Pr 3 IrO 7 film leads to unique magnetic properties, exhibiting spin-glass-like behavior. Pr 3 IrO 7 thin film offers a platform for exploring unconventional magnetic states, and their successful heteroepitaxy on YSZ substrates opens new avenues for discovering novel physical phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Concept Study of Optical Configurations for High-Frequency Telescope for LiteBIRD

The high-frequency telescope for LiteBIRD is designed with refractive and reflective optics. In order to improve sensitivity, this paper suggests the new optical configurations of the HFT which have approximately 7 times larger focal planes than that of the original design. The sensitivities of both the designs are compared, and the requirement of anti-reflection (AR) coating on the lens for the refractive option is derived. We also present the simulation result of a sub-wavelength AR structure on both surfaces of silicon, which shows a band-averaged reflection of 1.1–3.2% at 101–448 GHz.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Efficient Melt Stirring Induced by the Coupled Effects of Alternating Magnetic Field and Configuration of Cold Crucible

In the present study, the fluid flow in cold crucible and its effects on solute transport were numerically and experimentally investigated. It was found that the coupled effects of alternating magnetic fields and the configuration of cold crucible induce a vigorous three-dimensional melt flow. Further, solute transport results indicate that the three-dimensional flow contributes to more efficient melt stirring, and the stirring efficiency for obtaining uniform melt is improved by 77.5 pct compared with only meridional flow.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Performance-driven optimization of urban open space configuration in the cold-winter and hot-summer region of China

Urbanization has led to changes in urban morphology and climate, while urban open space has become an important ecological factor for evaluating the performance of urban development. This study presents an optimization approach using computational performance simulation. With a genetic algorithm using the Grasshopper tool, this study analyzed the layout and configuration of urban open space and its impact on the urban micro-climate under summer and winter conditions. The outdoor mean Universal Thermal Climate Index (UTCI) was applied as the performance indicator for evaluating the quality of the urban micro-climate. Two cases—one testbed and one real urban block in Nanjing, China -- were used to validate the computer-aided simulation process. The optimization results in the testbed showed UTCI values varied from 36.5 to 37.3 °C in summer and from -4.9 to -1.9 °C in winter. In the case of the real urban block, optimization results show, for summer, although the average UTCI value increased by 0.6 °C, the average air velocity increased by 0.2 m/s; while in winter, the average UTCI value increased by 1.7 °C and the average air velocity decreased by 0.2 m/s. These results demonstrate that the proposed computer-aided optimization process can improve the thermal comfort conditions of open space in urban blocks. Finally, this study discusses strategies and guidelines for the layout design of urban open space to improve urban environment comfort.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗