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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

ARM shortwave spectrometers to study the clear-cloud transition zone and mixing processes

The proposed research is a collaborative effort between NASA/Goddard Space Flight Center and the Hebrew University of Jerusalem. While the NASA team focused on analyzing ground-based hyper-spectral radiance observations to understand cloud edge properties and their connection to mixing processes, the Hebrew University team tackled the problem through cloud modeling activities. By approximating the shortwave spectra in the cloud-clear transition zone as a linear combination of purely clear and purely cloudy spectra we can characterize the variations of cloud optical thickness and cloud droplet effective radius in the transition zone. When applying this method to the measurements of a ground-based shortwave spectroradiometer at the ARM’s SGP site, representing continental conditions, and MAGIC field campaign between Log Angeles, California and Honolulu, Hawaii, representing maritime scenarios, we found that cloud optical depth consistently decreases in both cases, but droplet size decreases much more substantially for the continental regime, suggesting different mixing processes for the continental and maritime conditions. The investigation and measurements of radiation clouds were coupled with a unique cloud modeling. A novel spectral bin microphysics was developed and implemented to the System of Atmospheric Modeling (SAM). In order to resolve cloud transition zones with high spatial gradients of microphysical variables a unique high resolution (10 m) was used in simulations. The model calculates droplet size distributions in each grid point. The model output was transferred to the NASA/GSFC team for utilization in radiative calculations and testing of both radiative algorithm and model representation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Electrically Pumped Epitaxially Regrown GaSb-Based Type-I Quantum-Well Surface-Emitting Lasers with Buried High-Index-Contrast Photonic Crystal Layer

Epitaxially regrown electrically pumped photonic crystal surface-emitting lasers (PCSELs) emitting near 2 and 2.6 μm are designed, fabricated, and characterized. A high-index-contrast photonic crystal layer is incorporated into the GaSb-based laser heterostructure by air-hole-retaining epitaxial regrowth. A square lattice of triangular holes is etched in the top waveguide core layer of the incomplete laser heterostructure. The nanopatterned surface is subsequently cleaned and regrown with AlGaAsSb p-cladding material. Transmission electron microscopy studies demonstrate uniform regrowth over the nanopatterned GaSb surface. The selected regrowth regimes yield a buried 2D array of elongated air-holes. The diode PCSELs based on moderately etched nanopatterns demonstrate band-edge lasing near 2 μm up to room temperatures. The cascade diode PCSELs operate near 2.6 μm with minimum threshold current densities of about 500 A cm -2 achieved at 180 K. The devices generate mW level output in narrow divergence beam emitted from the window in substrate contact. The angle-resolved electroluminescence measurements reveal a four-sub-band band structure with an apparent photonic bandgap corresponding to the buried high-index-contrast square photonic crystal layer. Finally, the PCSELs made of heterostructures supporting two modes in the vertical direction demonstrate two sets of sub-bands showing anti-crossing-like interaction.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

A Holocene East Asian winter monsoon record at the southern edge of the Gobi Desert and its comparison with a transient simulation

The East Asian winter monsoon (EAWM) exhibits significant variability on intraseasonal, interannual, and interdecadal time scales and the variability can be extended to Holocene centennial and millennial scales. Previous Holocene EAWM proxy data records, which were mostly located in Central, Eastern and Southern China, did not show a consistent Holocene EAWM history. Therefore, it is difficult to provide insights into mechanisms of the long-term winter monsoon variability on the basis of the records. Eolian sediments at the southern edge of the Gobi Desert, Western China, are sensitive to the EAWM changes and less affected by the East Asian summer monsoon due to an obstruction of the Qinghai–Tibet Plateau. Here, this paper presents a comparison between a well-dated Holocene EAWM record and coupled climate model simulations, so as to explore physical processes and influencing factors of the Holocene EAWM. Sediment samples from two Holocene eolian sedimentary sections [Huangyanghe (a) and Huangyanghe (b)] were acquired at the southern edge of the Gobi Desert. Chronologies were established based on twenty bulk organic matter AMS 14 C ages and five pollen concentrates AMS 14 C ages. Proxy data, including grain-size, total organic carbon, magnetic susceptibility and carbonate content were obtained from the two eolian sections. The grain-size standard deviation model was applied to determine components sensitive to variability of the Holocene EAWM. After a comparison of environmentally-sensitive grain-size components and proxy data, the 20–200 μm component at the Huangyanghe (a) and the 20–159 μm component at the Huangyanghe (b) section were selected as indicators of the Holocene EAWM, which show a strong early Holocene winter monsoon and a decline of the winter monsoon since the mid-Holocene. We also present equilibrium and transient simulations of the climate evolution for the Holocene using a state-of-art coupled climate model: the Community Climate System Model version 3 (CCSM3). Indices for the Holocene EAWM were calculated and are consistent with the reconstructed Holocene EAWM intensity. The simulations indicate that orbital forcing effects on the land-sea temperature and sea level pressure contrast can account for the observed EAWM trends. Other forcings that were present in the early Holocene, including the remnant Laurentide ice sheet and meltwater forcing in the North Atlantic, were not responsible for the Holocene trends.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Sensitivity analysis of ring-shaped slotted photonic crystal waveguides for mid-infrared refractive index sensing

In this paper, the sensitivity of slotted photonic crystal waveguides (SPCW) with triangular lattice pattern of ring-shaped holes is analyzed in order to realize highly refractive index (RI) sensor devices at mid-infrared wavelengths. The sensing principle is based on the shift of the transmission spectrum edge of these specific ring hole SPCW waveguides giving rise to reinforced light–matter interaction. The 3D simulation results applied to silicon waveguides on membrane show that this guide geometry leads to a very high sensitivity to variations in the ambient environment index, with very dependent trends on the opto-geometric factors of the waveguides. As a matter of example, a 720 nm wavelength position band edge shift is predicted, corresponding to a sensitivity of more than 1450 nm per refractive index unit with a device insertion loss level of − 3 dB.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

A New Grain Refiner for Ferritic Steels

A new grain refiner, LaB{sub 6}, was identified for ferritic steels based on the crystallographic calculation using the edge-to-edge matching model. Addition of 0.5 wt pct LaB{sub 6} led to a reduction of the average grain size from 765 to 92 μm and the proportion of the columnar structure from 35 to 8 pct in an as-cast Fe-4Si ferritic alloy. Although LaB{sub 6} was supposed to act as an active inoculant for δ-ferrite, thermodynamic calculation indicated that LaB{sub 6} is not thermodynamically stable in the melt of the Fe-4Si alloy. It was subject to decompose into La and B solutes. Consequently, both La and B reacted with Fe, O and S, forming different compounds. Microstructural examination at room temperature observed La{sub 2}SO{sub 2} and La{sub 2}O{sub 3} particles within the ferrite grains and Fe{sub 2}B along the grain boundaries in the samples. Through EBSD analysis, a reproducible orientation relationship between ferrite and La{sub 2}SO{sub 2} was identified. In addition, the edge-to-edge matching calculation also predicted the high potency for La{sub 2}SO{sub 2} to be an effective nucleant for δ-ferrite. It was considered that the grain refinement of LaB{sub 6} was attributed to the enhanced heterogeneous nucleation of δ-ferrite by La{sub 2}SO{sub 2}, and the solute effect of B due to the high Q-value in ferrite.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Impact-induced twinning in a magnesium alloy under different stress conditions

We investigate deformation twinning in a highly textured magnesium alloy plate of Mg-3.1%Al-0.9%Zn-0.4%Mn under edge-on impact with in situ, synchrotron-based, ultrafast X-ray diffraction measurements, and corresponding stress states are simulated with the finite element method. Deformation twinning and its anisotropy under the triaxial stress condition are explained by a statistical analysis of resolved shear stress. The critical resolved shear stress criterion is applicable under complicated stress conditions induced by high strain rate impact loading. Three typical simple stress conditions are further explored as verification and application cases: uniaxial-stress, uniaxial-strain, and plane-stress. Extension twinning in the magnesium alloy is prone to occur for impact loading applied perpendicular to the crystallographic c-axis, regardless of the exact stress conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Universality driven analytic structure of QCD crossover: radius of convergence and QCD critical point

Recent lattice QCD calculations show strong indications that the crossover of QCD at zero baryon chemical potential (µB) is a remnant of the second order chiral phase transition. The non-universal parameters needed to map temperature T and µ B to the universal properties of the second order chiral phase transition were determined by lattice QCD calculations. Motivated by these advances, first, we discuss the analytic structure of the partition function - the so-called Yang-Lee edge singularity - in the QCD crossover regime, solely based on universal properties. Then, utilizing the lattice calculated non-universal parameters, we map this singularity to the real T and complex µ B plane, in order to find the radius of convergence for a Taylor series expansion of QCD partition function around µ B = 0 in the QCD crossover regime. Our most important findings are: (i) An universality-based estimate of the radius of convergence around µ B = 0; (ii) Universality and lattice QCD based constraints on the location of the QCD critical point in the T - µ B plane.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Analysis of current-driven oscillatory dynamics of single-layer homoepitaxial islands on crystalline conducting substrates

Here we report results of a systematic study on the complex oscillatory current-driven dynamics of single-layer homoepitaxial islands on crystalline substrate surfaces and the dependence of this driven dynamical behavior on important physical parameters, including island size, substrate surface orientation, and direction of externally applied electric field. The analysis is based on a nonlinear model of driven island edge morphological evolution that accounts for curvature-driven edge diffusion, edge electromigration, and edge diffusional anisotropy. Using a linear theory of island edge morphological stability, we calculate a critical island size at which the island’s equilibrium edge shape becomes unstable, which sets a lower bound for the onset of time-periodic oscillatory dynamical response. Using direct dynamical simulations, we study the edge morphological dynamics of current-driven single-layer islands at larger-than-critical size, and determine the actual island size at which the migrating islands undergo a transition from steady to time-periodic asymptotic states through a subcritical Hopf bifurcation. At the highest symmetry of diffusional anisotropy examined, on {111} surfaces of face-centered cubic crystalline substrates, we find that more complex stable oscillatory states can be reached through period-doubling bifurcation at island sizes larger than those at the Hopf points. We characterize in detail the island morphology and dynamical response at the stable time-periodic asymptotic states, determine the range of stability of these oscillatory states terminated by island breakup, and explain the morphological features of the stable oscillating islands on the basis of linear stability theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Navigating Large Chemical Spaces Using Graph Theory and Integer Programming

Navigating and analyzing large chemical spaces are necessary to accelerate the design and discovery of new molecules and chemical processes. In this work, we introduce a computational framework that integrates graph theory and integer programming to enable the efficient navigation of large chemical spaces. Our framework represents the chemical space as a graph, wherein nodes represent molecules and edges represent the degree of similarity or connectivity based on domain-specific information. Using the graph representation, we identify representative molecules by computing the so-called minimum dominating set (MDS), which in our context is the minimum set of molecules that is connected to all other molecules. We present a suite of solution strategies for the MDS problem including heuristic and rigorous integer programming (IP) approaches. We show that these approaches allow us to capture physicochemical properties and domain-specific logic and constraints, facilitating the identification of molecules with the target properties. We demonstrate the effectiveness of the proposed approach by navigating the chemical space of per- and polyfluoroalkyl substances (PFAS); this comprises approximately 15,000 molecular structures. We compare our framework against traditional dimensionality reduction and clustering methods such as t-SNE and K-means clustering.

Chemical structure↗
DOE OSTI2024

Spectroscopic Characterization of Mn 1+ Low Oxidation State in Prussian Blue-Based Battery Anodes

Stabilization of ions in exotic oxidation states is beneficial for the development of new materials for green energy technologies. Exotic Mn 1+ was proposed to play a role in the function of sodium-based Prussian blue analogues (PBA) batteries, a highly sought-out technology for industrial energy storage. Here, we report the detailed electronic structure characterization of uncharged and charged sodium-based manganese hexacyanomanganate anodes via Mn K-edge X-ray absorption spectroscopy (XAS), Kβ nonresonant X-ray emission (XES), and resonant inelastic X-ray scattering (RIXS). The latter allowed us to obtain site-selective XANES information about two distinct Mn centers. The obtained spectroscopic data represent the first electronic structure characterization of low-spin Mn 1+ using hard X-ray RIXS and XES and allowed us to confirm its role in anode reduction. In conclusion, our experimental approach can be expanded to analysis of analogues with other 3d transition metals broadening the application of exotic ionic states in materials engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Development of the gas-puff imaging diagnostic in the TEXTOR tokamak

Gas puff imaging (GPI) [S. J. Zweben, D. P. Stotler et al., Phys. Plasmas 9, 1981 (2002); R. J. Maqueda, G. A. Wurden et al., Rev. Sci. Instrum. 74, 2020 (2003)] is a powerful diagnostic that permits a two-dimensional measurement of turbulence in the edge region of a fusion plasma and is based on the observation of the local emission of a neutral gas, actively puffed into the periphery of the plasma. The developed in-vessel GPI telescope observes the emission from the puffed gas along local (at the puff) magnetic field lines. The GPI telescope is specially designed to operate in severe TEXTOR conditions and can be treated as a prototype for the GPI systems on next generation machines. Also, the gas puff nozzle is designed to have a lower divergence of the gas flow than previous GPI diagnostics. The resulting images show poloidally and radially propagating structures, which are associated with plasma blobs. We demonstrate that the local gas puff does not disturb plasma properties. Our results indicate also that the neutral gas emission intensity is more sensitive to the electron density than the electron temperature. Here, we present implementation details of the GPI system on TEXTOR and discuss some design and diagnostic issues related to the development of GPI systems in general.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Charge transfer from an adsorbed ruthenium-based photosensitizer through an ultra-thin aluminium oxide layer and into a metallic substrate

The interaction of the dye molecule N3 (cis-bis(isothiocyanato)bis(2,2-bipyridyl-4,4′-dicarbo-xylato) -ruthenium(II)) with the ultra-thin oxide layer on a AlNi(110) substrate, has been studied using synchrotron radiation based photoelectron spectroscopy, resonant photoemission spectroscopy, and near edge X-ray absorption fine structure spectroscopy. Calibrated X-ray absorption and valence band spectra of the monolayer and multilayer coverages reveal that charge transfer is possible from the molecule to the AlNi(110) substrate via tunnelling through the ultra-thin oxide layer and into the conduction band edge of the substrate. This charge transfer mechanism is possible from the LUMO+2 and 3 in the excited state but not from the LUMO, therefore enabling core-hole clock analysis, which gives an upper limit of 6.0 ± 2.5 fs for the transfer time. This indicates that ultra-thin oxide layers are a viable material for use in dye-sensitized solar cells, which may lead to reduced recombination effects and improved efficiencies of future devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Peeling-off of the external kink modes at tokamak plasma edge

It is pointed out that there is a current jump between the edge plasma inside the last closed flux surface and the scrape-off layer and that the current jump can lead the external kink modes to convert to the tearing modes, due to the current interchange effects [L. J. Zheng and M. Furukawa, Phys. Plasmas 17, 052508 (2010)]. The magnetic reconnection in the presence of tearing modes subsequently causes the tokamak edge plasma to be peeled off to link to the divertors. In particular, the peeling or peeling-ballooning modes can become the “peeling-off” modes in this sense. This phenomenon indicates that the tokamak edge confinement can be worse than the expectation based on the conventional kink mode picture.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Tuning magnetic splitting of zigzag graphene nanoribbons by edge functionalization with hydroxyl groups

The electronic properties and relative stability of zigzag graphene nanoribbons are studied by varying the percentage of hydroxyl radicals for edge saturation using first principle calculations. The passivated structures of zigzag graphene nanoribbon have spin-polarized ground state with antiferromagnetic exchange coupling across the edge and ferromagnetic coupling along the edges. When the edges are specially passivated by hydroxyl, the potentials of spin exchange interaction across the two edges shift accordingly, resulting into a spin-semiconductor. Varying the concentration of hydroxyl groups can alter the maximum magnetization splitting. When the percentage of asymmetrically adsorbed hydroxyl reaches 50%, the magnetization splitting can reach a value as high as 275 meV due to the asymmetrical potential across the nanoribbon edges. These results would favor spintronic device applications based on zigzag graphene nanoribbons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Assessment of performance potential of MoS{sub 2}-based topological insulator field-effect transistors

It was suggested that single-layer MoS{sub 2} at the 1T′ phase is a topological insulator whose electronic structure can be modulated by a vertical electric field for field-effect transistor (FET) applications [X. Qian, J. Liu, L. Fu, and J. Li, Science 346, 1344 (2014)]. In this work, performance potential of FETs based on vertical field modulation of the topological edge states is assessed by using quantum transport device simulations. To perform efficient device simulations, a phenomenological Hamiltonian is first proposed and validated to capture the effects of electric fields. Because the ON-state conductance is determined by transport through gapless edge states with a long scattering mean free path and the OFF-state conductance by transport through the gapped bulk states, the ON/OFF ratio is sensitive to the channel length, which is different from conventional FETs. Although a high vertical electric field is required to modulate the topological edge state, a reasonably small subthreshold swing of 131 mV/dec can still be achieved for a practical value of the gate insulator thickness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Gyrokinetic electromagnetic particle simulations in triangular meshes with C1 finite elements

The triangular mesh-based gyrokinetic scheme enables comprehensive axis-to-edge studies across the entire plasma volume. Our approach employs triangular finite elements with first-derivative continuity (C1), building on previous work to facilitate gyrokinetic simulations. Additionally, we have adopted the mixed variable/pullback scheme for gyrokinetic electromagnetic particle simulations. The filter-free treatment in the poloidal cross-section with triangular meshes introduces unique features and challenges compared to previous treatments using structured meshes. Our implementation has been validated through benchmarks using ITPA-toroidicity-induced Alfvén eigenmode parameters, showing its capability in moderate to small electron skin depth regimes. Additional examinations using experimental parameters confirm its applicability to realistic plasma conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

SU-E-T-469: A Practical Approach for the Determination of Small Field Output Factors Using Published Monte Carlo Derived Correction Factors

Purpose: Output factor determination for small fields (less than 20 mm) presents significant challenges due to ion chamber volume averaging and diode over-response. Measured output factor values between detectors are known to have large deviations as field sizes are decreased. No set standard to resolve this difference in measurement exists. We observed differences between measured output factors of up to 14% using two different detectors. Published Monte Carlo derived correction factors were used to address this challenge and decrease the output factor deviation between detectors. Methods: Output factors for Elekta's linac-based stereotactic cone system were measured using the EDGE detector (Sun Nuclear) and the A16 ion chamber (Standard Imaging). Measurements conditions were 100 cm SSD (source to surface distance) and 1.5 cm depth. Output factors were first normalized to a 10.4 cm × 10.4 cm field size using a daisy-chaining technique to minimize the dependence of field size on detector response. An equation expressing the relation between published Monte Carlo correction factors as a function of field size for each detector was derived. The measured output factors were then multiplied by the calculated correction factors. EBT3 gafchromic film dosimetry was used to independently validate the corrected output factors. Results: Without correction, the deviation in output factors between the EDGE and A16 detectors ranged from 1.3 to 14.8%, depending on cone size. After applying the calculated correction factors, this deviation fell to 0 to 3.4%. Output factors determined with film agree within 3.5% of the corrected output factors. Conclusion: We present a practical approach to applying published Monte Carlo derived correction factors to measured small field output factors for the EDGE and A16 detectors. Using this method, we were able to decrease the percent deviation between both detectors from 14.8% to 3.4% agreement.

07 ISOTOPE AND RADIATION SOURCES↗