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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 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Characterizing How Meteorological Forcing Selection and Parameter Uncertainty Influence Community Land Model Version 5 Hydrological Applications in the United States

Despite the increasing use of large-scale Land Surface Models (LSMs) in predicting hydrological responses in extreme conditions, there's a critical gap in understanding the uncertainties in these predictions. This study addresses this gap through a detailed diagnostic evaluation of the uncertainties arising from meteorological forcing selection and model parametrization in hydrological simulations of the Community Land Model version 5 (CLM5). CLM5 is configured at a spatial scale of about 12-km to simulate runoff processes for 464 headwater watersheds, selected from the Catchment Attributes for Large-Sample Studies (CAMELS) dataset to be representative of physiographic and climatic gradients across the conterminous United States. For each watershed, CLM5 is driven by five commonly used gridded forcing datasets in combination with a large ensemble (> 1200) of key CLM5 hydrologic parameters. Our results suggest that uncertainty in CLM5 runoff simulations resulting from both forcing and parametric sources is markedly higher in arid regions, e.g., Great Plains and Midwest regions. Uncertainty in low flow is dominated by parametric uncertainty, while the selection of meteorological forcing contributes more dominantly to high flow and seasonal flows during fall and spring. Our analysis also demonstrates that the selection of forcing datasets and the metrics used to calibrate CLM5 significantly impact the model’s predictive accuracy in extreme event severity for both floods and droughts. Overall, the results from this study highlight the need to understand and account for forcing and parametric uncertainties in CLM5 simulations, particularly for hazard and risk assessments addressing hydrologic extremes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Simultaneous bright- and dark-field X-ray microscopy at X-ray free electron lasers

Abstract The structures, strain fields, and defect distributions in solid materials underlie the mechanical and physical properties across numerous applications. Many modern microstructural microscopy tools characterize crystal grains, domains and defects required to map lattice distortions or deformation, but are limited to studies of the (near) surface. Generally speaking, such tools cannot probe the structural dynamics in a way that is representative of bulk behavior. Synchrotron X-ray diffraction based imaging has long mapped the deeply embedded structural elements, and with enhanced resolution, dark field X-ray microscopy (DFXM) can now map those features with the requisite nm-resolution. However, these techniques still suffer from the required integration times due to limitations from the source and optics. This work extends DFXM to X-ray free electron lasers, showing how the $$10^{12}$$ 10 12 photons per pulse available at these sources offer structural characterization down to 100 fs resolution (orders of magnitude faster than current synchrotron images). We introduce the XFEL DFXM setup with simultaneous bright field microscopy to probe density changes within the same volume. This work presents a comprehensive guide to the multi-modal ultrafast high-resolution X-ray microscope that we constructed and tested at two XFELs, and shows initial data demonstrating two timing strategies to study associated reversible or irreversible lattice dynamics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

Enhanced noise at high bias in atomic-scale Au break junctions

Heating in nanoscale systems driven out of equilibrium is of fundamental importance, has ramifications for technological applications, and is a challenge to characterize experimentally. Prior experiments using nanoscale junctions have largely focused on heating of ionic degrees of freedom, while heating of the electrons has been mostly neglected. We report measurements in atomic-scale Au break junctions, in which the bias-driven component of the current noise is used as a probe of the electronic distribution. At low biases (,150 mV) the noise is consistent with expectations of shot noise at a fixed electronic temperature. At higher biases, a nonlinear dependence of the noise power is observed. We consider candidate mechanisms for this increase, including flicker noise (due to ionic motion), heating of the bulk electrodes, nonequilibrium electron-phonon effects, and local heating of the electronic distribution impinging on the ballistic junction. We find that flicker noise and bulk heating are quantitatively unlikely to explain the observations. We discuss the implications of these observations for other nanoscale systems, and experimental tests to distinguish vibrational and electron interaction mechanisms for the enhanced noise.

ELECTRONIC AND SPINTRONIC DEVICES↗
DOE OSTI2016

Dissipative Particle Dynamics Simulation Study of Poly(2-Oxazoline)-based Multicompartment Micelle Nanoreactor

We investigate multicompartment micelle consisting of poly(2-oxazoline)-based triblock copolymers for nanoreactor application, using DPD simulation method to characterize the internal structure of micelle and the distribution of reactant. Here, the DPD simulation parameters are determined from the Flory-Huggins interaction parameter (χ FH ). From the snapshots of the micellar structures and radial distribution function of polymer blocks, it is clearly presented that the micelle has the feature of the multicompartment. In addition, by implementing the DPD simulations in the presence of reactants, it is found that Reac-C4 and Reac-OPh are well associated with the hydrophilic shell of the micelle whereas other two reactants such as Reac-Ph and Reac-Cl are not incorporated into the micelle. From our DPD simulations, we confirm that the miscibility (solubility) of reactant with the micelle has strong correlation with the rate of hydrolysis kinetic resolution. Utilizing accurate methods evaluating accurate χ FH parameters for molecular interactions in micelle system, this DPD simulation can have a great potential to predict the micelle structures consisting of designed multiblock copolymers for useful reactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

In crystallo organometallic chemistry

X-ray crystallography is an invaluable tool in design and development of organometallic catalysis, but application typically requires species to display sufficiently high solution concentrations and lifetimes for single crystalline samples to be obtained. In crystallo organometallic chemistry relies on chemical reactions that proceed within the single-crystal environment to access crystalline samples of reactive organometallic fragments that are unavailable by alternate means. Furthermore, this highlight describes approaches to in crystallo organometallic chemistry including (a) solid–gas reactions between transition metal complexes in molecular crystals and diffusing small molecules, (b) reactions of organometallic complexes within the extended lattices of metal–organic frameworks (MOFs), and (c) intracrystalline photochemical transformations to generate reactive organometallic fragments. Application of these methods has enabled characterization of catalytically important transient species, including σ-alkane adducts of transition metals, metal alkyl intermediates implicated in metal-catalyzed carbonylations, and reactive M–L multiply bonded species involved in C–H functionalization chemistry. Opportunities and challenges for in crystallo organometallic chemistry are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Molecular beam epitaxial growth and characterization of InSb{sub 1-x}N{sub x} on GaAs for long wavelength infrared applications

Recent research progress and findings in InSbN have attracted great attention due to its use in long wavelength infrared applications. A large bandgap reduction in InSb resulting from high N incorporation with minimal crystal defects is challenging due to relatively small atomic size of N. Hence optimization of growth conditions plays an important role in the growth of high-quality InSbN epilayers for device purposes. In this paper, we report on the correlation of structural, vibrational, electrical, and optical properties of molecular beam epitaxially grown InSbN epilayers grown on GaAs substrates, as a function of varying growth temperatures. Two dimensional growths of InSb and InSbN were confirmed from dynamic reflection high energy electron diffraction patterns and growth parameters were optimized. High crystalline quality of the epilayers is attested to by a low full width at half maximum of 200 arcsec from high resolution x-ray diffraction (HRXRD) scans and by the high intensity and well-resolved InSb longitudinal optical (LO) and 2{sup nd} order InSb LO mode observed from micro-Raman spectroscopy. The N incorporation in these InSbN epilayers is estimated to be 1.4% based on HRXRD simulation. X-ray photoelectron spectroscopy (XPS) studies reveal that most of the N present in the layers are in the form of In-N bonding. Variation of the lattice disorder with growth temperature is correlated with the types of N bonding present, the carrier concentration and mobility, observed in the corresponding XPS spectra and Hall measurements, respectively. XPS analysis, HRXRD scans, and Raman spectral analysis indicate that lower growth temperature favors In-N bonding which dictates N incorporation in the substitutional sites and lattice disorder, whereas, high growth temperature promotes the formation of In-N-Sb bonding. The best room temperature and 77 K electrical transport parameters and maximum redshift in the absorption edge have been achieved in the InSbN epilayer grown in the 290 deg. C {approx} 330 deg. C temperature range.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Fabrication of NiO thin film electrode for supercapacitor applications

Nanocrystalline NiO electrode is successfully electrosynthesized for supercapacitor application. The nanocrystalline NiO electrode is characterized using scanning electron microscope (SEM). Nickel oxide is a highly porous and the film surface looked smooth and composed of fine elongated particles. The supercapacitive performance of NiO electrode is tested using cyclic voltammetry (C-V) technique in 0.5M Na{sub 2}S{sub 2}O{sub 3} electrolyte within potential range of −1.2 to +1.2 V. The effect of scan rate on the capacitance of NiO electrode is studied. The highest specific capacitance of 439 Fg{sup −1} at the voltage scan rate of 50mVs{sup −1} is achieved. Additionally stability and charging–discharging of NiO electrode are studied.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Perspective: Rapid synthesis of complex oxides by combinatorial molecular beam epitaxy

In this study, the molecular beam epitaxy(MBE) technique is well known for producing atomically smooth thin films as well as impeccable interfaces in multilayers of many different materials. In particular, molecular beam epitaxy is well suited to the growth of complex oxides, materials that hold promise for many applications. Rapid synthesis and high throughput characterization techniques are needed to tap into that potential most efficiently. We discuss our approach to doing that, leaving behind the traditional one-growth-one-compound scheme and instead implementing combinatorial oxide molecular beam epitaxy in a custom built system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Synthesis and characterization of Eu{sup 3+}:Gd{sub 2}O{sub 3} hollow spheres for biomedical applications

Multifunctional magnetic Nanoparticles (MFMNPs) are potentially applicable in both drug delivery systems (DDS) and hyperthermia treatment. Structural, surface morphology and optical property were investigated by X-ray diffraction (XRD), Field emission scanning electron microscopy (FE-SEM) and photoluminescence (PL) measurement. Uniform Eu{sup 3+}:Gd{sub 2}O{sub 3} hollow microspheres of 1.8-2.0 μm diameters were synthesized by template based approach. We found that synthesized Hollow spheres are 100 nm in thickness. FE-SEM images revealed that the synthesized material are hollow in structure with good porous structure and these pores work as pathway for releasing drugs from the hollow particle inside. Luminescent properties of material were studied by room temperature photoluminescence emission spectra under the excitation of 275 nm. Material exhibit bright red emission corresponding to the {sup 5}D{sub 0}-{sup 7}F{sub 2} transition of the activator ions under ultraviolet light excitation, which might find potential applications in fields such as drug delivery or biological labeling because of their excellent luminescence properties.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A comparative study of LaBr{sub 3}(Ce{sup 3+}) and CeBr{sub 3} based gamma-ray spectrometers for planetary remote sensing applications

The recent availability of large volume cerium bromide crystals raises the possibility of substantially improving gamma-ray spectrometer limiting flux sensitivities over current systems based on the lanthanum tri-halides, e.g., lanthanum bromide and lanthanum chloride, especially for remote sensing, low-level counting applications or any type of measurement characterized by poor signal to noise ratios. The Russian Space Research Institute has developed and manufactured a highly sensitive gamma-ray spectrometer for remote sensing observations of the planet Mercury from the Mercury Polar Orbiter (MPO), which forms part of ESA’s BepiColombo mission. The Flight Model (FM) gamma-ray spectrometer is based on a 3-in. single crystal of LaBr{sub 3}(Ce{sup 3+}) produced in a separate crystal development programme specifically for this mission. During the spectrometers development, manufacturing, and qualification phases, large crystals of CeBr{sub 3} became available in a subsequent phase of the same crystal development programme. Consequently, the Flight Spare Model (FSM) gamma-ray spectrometer was retrofitted with a 3-in. CeBr{sub 3} crystal and qualified for space. Except for the crystals, the two systems are essentially identical. In this paper, we report on a comparative assessment of the two systems, in terms of their respective spectral properties, as well as their suitability for use in planetary mission with respect to radiation tolerance and their propensity for activation. We also contrast their performance with a Ge detector representative of that flown on MESSENGER and show that: (a) both LaBr{sub 3}(Ce{sup 3+}) and CeBr{sub 3} provide superior detection systems over HPGe in the context of minimally resourced spacecraft and (b) CeBr{sub 3} is a more attractive system than LaBr{sub 3}(Ce{sup 3+}) in terms of sensitivities at lower gamma fluxes. Based on the tests, the FM has now been replaced by the FSM on the BepiColombo spacecraft. Thus, CeBr{sub 3} now forms the central gamma-ray detection element on the MPO spacecraft.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Coincidence velocity map imaging using Tpx3Cam, a time stamping optical camera with 1.5 ns timing resolution

Here, we demonstrate a coincidence velocity map imaging apparatus equipped with a novel time-stamping fast optical camera, Tpx3Cam, whose high sensitivity and nanosecond timing resolution allow for simultaneous position and time-of-flight detection. This single detector design is simple, flexible, and capable of highly differential measurements. We show detailed characterization of the camera and its application in strong field ionization experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Quantitative comparison of adaptive sampling methods for protein dynamics

Adaptive sampling methods, often used in combination with Markov state models, are becoming increasingly popular for speeding up rare events in simulation such as molecular dynamics (MD) without biasing the system dynamics. Several adaptive sampling strategies have been proposed, but it is not clear which methods perform better for different physical systems. Here, we present a systematic evaluation of selected adaptive sampling strategies on a wide selection of fast folding proteins. The adaptive sampling strategies were emulated using models constructed on already existing MD trajectories. We provide theoretical limits for the sampling speed-up and compare the performance of different strategies with and without using some a priori knowledge of the system. The results show that for different goals, different adaptive sampling strategies are optimal. In order to sample slow dynamical processes such as protein folding without a priori knowledge of the system, a strategy based on the identification of a set of metastable regions is consistently the most efficient, while a strategy based on the identification of microstates performs better if the goal is to explore newer regions of the conformational space. Interestingly, the maximum speed-up achievable for the adaptive sampling of slow processes increases for proteins with longer folding times, encouraging the application of these methods for the characterization of slower processes, beyond the fast-folding proteins considered here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Aluminum scandium nitride films for piezoelectric transduction into silicon at gigahertz frequencies

Recent advances in the growth of aluminum scandium nitride films on silicon suggest that this material platform could be applied for quantum electromechanical applications. Here, we model, fabricate, and characterize microwave frequency silicon phononic delay lines with transducers formed in an adjacent aluminum scandium nitride layer to evaluate aluminum scandium nitride films, at 32% scandium, on silicon interdigital transducers for piezoelectric transduction into suspended silicon membranes. We achieve an electromechanical coupling coefficient of 2.7% for the extensional symmetric-like Lamb mode supported in the suspended material stack and show how this coupling coefficient could be increased to at least 8.5%, which would further boost transduction efficiency and reduce the device footprint. The one-sided transduction efficiency, which quantifies the efficiency at which the source of microwave photons is converted to microwave phonons in the silicon membrane, is 10% at 5 GHz at room temperature and, as we discuss, there is a path to increase this toward near-unity efficiency based on a combination of modified device design and operation at cryogenic temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Lower hybrid drift instability in nonthermal plasmas

Lower hybrid drift instability (LHDI) is driven by the cross-field current and operates in the vicinity of the lower-hybrid frequency, between the ion- and electron-gyro frequencies, and with wavelengths between the electron and ion thermal gyro radii. The free energy source that drives this instability resides in the density gradient associated with an inhomogeneous plasma. The existing literature on LHDI assumes that the charged particle distribution function is given by a Maxwellian form, but the space plasma is pervasively observed to feature nonthermal characteristics. This paper extends the theory of LHDI to nonthermal plasmas. The generalized theory of LHDI is, thus, applicable to various space plasma environments characterized by nonthermal plasma velocity distribution functions.

Arya, Neetasha (ORCID:0009000236075605)↗
DOE OSTI2025

InAs sidewall tunnel diodes enabled by surface states

Negative differential resistance (NDR), where the device current decreases with increasing bias voltage, is a representative phenomenon where quantum mechanics induces counterintuitive physical behavior and offers promising applications such as high-frequency oscillators, amplifiers, and multilevel logic circuits. While the NDR behavior has been extensively studied in various materials and devices, the role of surface properties in NDR, particularly in InAs-based diodes, remains underexplored. In this work, we report the observation of NDR in vertically structured InAs p + n diodes that exhibit a peak-valley current ratio of ∼6, which is suitably high for applications. Circumference-normalized current–voltage characterization revealed that the NDR originates from band-to-band tunneling between the valence band of p + -InAs and the conduction band of an n + -InAs surface, where the n + surface is due to surface states on otherwise n − -InAs. In addition, by comparing devices with various surface passivation methods (without intentional passivation, benzocyclobutene polymer, and silicon nitride), we found that the surface termination significantly affects the NDR characteristics. We present an equivalent circuit model to explain the observed device behavior. These findings offer insights into surface-enabled NDR phenomena and present new knobs for engineering NDR devices.

Circuit theorems↗
DOE OSTI2026

Theoretical assessment of the transition between electron emission mechanisms in a collisional crossed-field gap

Understanding the transition to the limiting current under vacuum and collisional conditions for thermal-field emission in a crossed-field gap is critical for characterizing the operating regime for numerous applications, such as high-power microwaves and Hall thrusters. By deriving the exact solution for the current density as a function of cathode temperature (and, by extension, initial velocity), cathode electric field, applied voltage, collision frequency, and magnetic field, we determine the transition from the canonical current source (thermal-field emission) to the vacuum and collisional limiting currents under different operating conditions. Here, we further show that the exact solution recovers the asymptotic solutions for the canonical and limiting currents for vacuum and collisional crossed-field gaps under appropriate limits. The exact solution demonstrates that the critical current decreases with both increasing magnetic field strength and increasing collisionality. Nexus phase space plots constructed by matching the individual asymptotic solutions provide the conditions for the transitions between mechanisms, elucidating when a single mechanistic equation would suffice and when theories combining multiple mechanisms are necessary.

Breen, Lorin I. [Purdue Univ., West Lafayette, IN ↗