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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

WebGIobe - A cloud-based geospatial analysis framework for interacting with climate data

While climate models have evolved over time to produce high fidelity and high resolution climate forecasts, visualization and analysis of the output of the model simulations has been limited, typically constrained to single dimensional charts for visualization and basic aggregate statistics for analytics. Same is true for the large troves of observational data available from meteorological stations all over the world. For richer understanding of climate and the impact of climate change, one needs computational tools that allow researchers, policymakers, and general public, to interact with the climate data. In this paper, we describe, webGlobe, a browser based GIS framework for interacting with climate data, and other datasets available in similar format. webGlobe is a unique resource that allows unprecedented access to climate data through a browser. The framework also allows for deploying machine learning based analytical applications on the climate data without putting computational burden on the client. Instead, webGlobe uses a client-server framework, where the server, deployed on a cloud infrastructure, allows for dynamic allocation of resources for running compute-intensive applications. The capabilities of the framework will be discussed in context of a use case: identifying extreme events from real and simulated climate data using a Gaussian process based change detection algorithm.

Sharma, Arun↗
DOE OSTI2025

Imaging Bragg Edge Analysis TooLs for Engineering Structures (iBeatles)

The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) provides pulsed neutrons with energies varying from epithermal to cold. In preparation for VENUS, the neutron imaging beamline to be located at beam port 10, we have performed a series of experiments focused on wavelength-dependent radiography and computed tomography for a broad range of applications, from materials science to biological tissues.One of the time-of-flight (TOF) techniques that is of interest to the scientific community is the 2-dimensional mapping of phases and average crystalline plane orientation in samples both ex-situ and during applied stresses such as tensile loading and heating. This technique is known as Bragg edgeimaging and relies on the identification of changes of transmission values, fitting of the edge to measure its displacement, and thus identify the shift in lattice parameter due to stresses. One of the challenges of TOF imaging measurements is the amount of data and the inability to observe Bragg edge shifts in real time during an experiment. Thus, we have been focusing on creating a Python-based interface that allows fast data processing and instantaneous mapping and fitting of the Bragg edges, and their evolution through time. Python libraries and Jupyter notebooks have been implemented to facilitate decision making during an experiment. The advantage of the notebooks is the possibility to guide an experiment as they can quickly process and display Bragg edge data. These notebooks can be used independently, or can be combined in a Python Graphical User Interface (GUI) tool called iBeatles. This interface permits visualization and fitting of the Bragg edges, and ultimately back-projects the fitting results onto the radiographs to display a strain map. Assuming data collection has sufficient statistics, the strain mapping analysis can be performed on a pixel-by-pixel basis. This development is a step forward toward a better user experience at the future VENUS beamline in terms of live feedback and productivity. Analysis that used to take days of switching between different applications can now be done in minutes within the

Bilheux, JeanChristophe [Oak Ridge National Labora↗
DOE OSTI2020

Treatment of Tilted Sonar Data for Salt Cavern Analysis

Structural modeling and visualization of salt caverns requires three-dimensional representations. These representations are typically produced from sonar surveys conducted by companies that then produce a report of depths, distances, and volumes. There are multiple formats that are vendor dependent, and, as technology improves, there have been changes from only horizontal surveys to inclined shots for ceilings and floors to mid-cavern inclined shots. For geomechanical modeling, leaching predictions, and cavern stability visualizations, Sandia has previously written in-house software, called SONAR8, that created a consistent geometry format from the processed sonar reports. However, the increase in the need for mid-cavern inclined surveys led to the discovery of certain limitations in that code. This report describes methods used to process the multiple different formats to handle inclined shots in a consistent and accurate manner in our modeling efforts. A set of file formats and a database schema that was developed for this work is also documented in the appendices.

02 PETROLEUM↗
DOE OSTI2021

Null geodesics and thermodynamic phase transition of four-dimensional Gauss–Bonnet AdS black hole

Highlights: • Modified gravity theories. • Null geodesics and the thermodynamic phase transition. • Four-dimensional Gauss–Bonnet AdS black hole. • Correlation between gravity and thermodynamics. Modified gravity theories are of great interest in both observational and theoretical studies. In this article, we study the correlation between the null geodesics and the thermodynamic phase transition of a four-dimensional Gauss–Bonnet AdS black hole. Firstly, we study the phase structure of the black hole, using the coexistence and spinodal curves, to understand the phase transition in an extended phase space. The imprints of these phase transition features can be clearly observed from the functional dependence of photon orbit radius and minimum impact parameter with respect to the Hawking temperature and pressure. The change in these two quantities during the phase transition serve as order parameters which characterise the critical behaviour. The correlation shows that thermodynamic phase transition can be studied by observing the effects of strong gravitational field on the photon orbit and vice versa.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Visualizing Orbital Content of Electronic Bands in Anisotropic 2D Semiconducting ReSe 2

Many properties of layered materials change as they are thinned from their bulk forms down to single layers, with examples including indirect-to-direct band gap transition in 2H semiconducting transition metal dichalcogenides as well as thickness-dependent changes in the valence band structure in post-transition-metal monochalcogenides and black phosphorus. Here, we use angle-resolved photoemission spectroscopy to study the electronic band structure of monolayer ReSe 2 , a semiconductor with a distorted 1T structure and in-plane anisotropy. By changing the polarization of incoming photons, we demonstrate that for ReSe 2 , in contrast to the 2H materials, the out-of-plane transition metal dz2 and chalcogen pz orbitals do not contribute significantly to the top of the valence band, which explains the reported weak changes in the electronic structure of this compound as a function of layer number. We estimate a band gap of 1.7 eV in pristine ReSe 2 using scanning tunneling spectroscopy and explore the implications on the gap following surface doping with potassium. Additionally, a lower bound of 1.4 eV is estimated for the gap in the fully doped case, suggesting that doping-dependent many-body effects significantly affect the electronic properties of ReSe 2 . Our results, supported by density functional theory calculations, provide insight into the mechanisms behind polarization-dependent optical properties of rhenium dichalcogenides and highlight their place among two-dimensional crystals.

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

Reliable and Efficient Machine Learning (Final Technical Report)

Modern scientific experiments generate massive amounts of data at a pace much faster than humans can manually analyze. While machine learning has revolutionized commercial data analysis (such as recommending movies or recognizing faces), applying these tools to complex scientific discovery is challenging because scientific answers must be precise, interpretable, and adhere to physical laws. The research under this project aims to develop new mathematical tools and computer algorithms specifically designed for scientific applications. Major progress has been made in automatically cleaning and deconstructing messy experimental data, analyzing the visual information of physical phenomena, determining the underlying physical variables, and providing rig orous mathematical analysis of interesting algorithms and concepts widely used in machine learning. This project addressed the critical gap between our ability to generate massive scientific data and our ability to extract interpretable information from it. We established mathematical foundations for Scientific Machine Learning (SciML) aimed at effective data analytics and automated discovery. Our work focused on three core objectives: (1) developing reliable feature extraction methods for dynamic high-dimensional data, (2) establishing mathematical foundations for discovering dynamics via neural networks, and (3) creating rigorous optimization techniques for these models. Key outcomes come from two fronts. On the practical side, they include the development of algorithms that significantly enhance the extraction of signals from field data, as well as the capability to handle situations that exhibit smooth variations or physical stretching due to temperature changes. They also include the creation of an automated framework for discovering fundamental state variables from raw experimental data, demonstrating the ability to identify intrinsic physical dimensions without prior knowledge of the governing laws. On the theoretical front, the research results in theoretical advances in Optimal Transport, a widely used notion in SciML, specifically regarding functions with fixed-size nodal sets, provide sharp bounds relevant to uncertainty quantification. Meanwhile, the outcomes also include the establishment of convergence theories for nonlocal gradient descent methods, enabling robust optimization with noisy data in high-dimensional settings commonly encountered in scientific modeling. The project also helps creating opportunities to train the next generation of researchers, equipping them with the necessary technical skills for today’s workplace and preparing them for future advances.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Electromagnetic fluctuation spectrum associated with the drift Alfven-cyclotron instability

The present paper investigates the electromagnetic fluctuation spectrum associated with the drift Alfven-cyclotron instability by means of a two-dimensional particle-in-cell simulation, which may be plausibly associated with a current disruption event. The current disruption event shows localized high-amplitude electromagnetic fluctuations. In recent theories, these fluctuation characteristics are shown to correspond to the drift Alfven-cyclotron instability. A simulation is carried out to clarify this instability. The simulation shows that the drift Alfven-cyclotron instabilities are excited in two frequency regimes, a relatively low frequency mode propagating in a quasi-perpendicular direction while the second high-frequency branch propagating in a predominantly parallel propagation direction, consistent with observations as well as with a recent theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Nonlocal excitonic–mechanical interaction in a nanosystem

The dynamics of a nanoparticle during its dipole interaction with an excitonic excitation in an extended quasi-one-dimensional polarizable medium is investigated. Bundles of J-aggregates of dye molecules are considered as an example of the latter. The nonlocal excitonic–mechanical interaction between the field of an amplifying or absorbing nanoparticle and excitons in a bundle has been simulated numerically. It has been found that the interaction between the field of the induced nanoparticle dipole and the fields of the molecular dipoles in an aggregate can lead to a change in the particle trajectory and excitonic pulse shape. The possibility of controlling the nanoparticle by excitonic pulses and the reverse effect of the nanoparticle field on the dynamics of excitons due to the nonlocal excitonic–mechanical interaction has been demonstrated.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Three-dimensional feature matching improves coverage for single-cell proteomics based on ion mobility filtering

Single-cell proteomics (scProteomics) promises to advance our understanding of cell functions within complex biological systems. However, a major challenge of current methods is their inability to identify and provide accurate quantitative information for low abundance proteins. Herein, we describe an ion mobility-enhanced mass spectrometry acquisition and peptide identification method, TIFF (Transferring Identification based on FAIMS Filtering), to improve the sensitivity and accuracy of label-free scProteomics. TIFF extends the ion accumulation times for peptide ions by filtering out singly charged ions. The peptide identities are assigned by a three-dimensional MS1 feature matching approach (retention time, accurate mass, and FAIMS compensation voltage). TIFF method enabled unbiased proteome analysis to a depth of >1,700 proteins in single HeLa cells with >1,100 proteins consistently identified. As a demonstration, we applied the TIFF method to obtain temporal proteome profiles of >150 single murine macrophage cells during lipopolysaccharide stimulation and identified time-dependent proteome changes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Plasmoid instability in high-Lundquist-number magnetic reconnection

Our understanding of magnetic reconnection in resistive magnetohydrodynamics has gone through a fundamental change in recent years. The conventional wisdom is that magnetic reconnection mediated by resistivity is slow in laminar high Lundquist (S) plasmas, constrained by the scaling of the reconnection rate predicted by Sweet-Parker theory. However, recent studies have shown that when S exceeds a critical value ∼10{sup 4}, the Sweet-Parker current sheet is unstable to a super-Alfvénic plasmoid instability, with a linear growth rate that scales as S{sup 1/4}. In the fully developed statistical steady state of two-dimensional resistive magnetohydrodynamic simulations, the normalized average reconnection rate is approximately 0.01, nearly independent of S, and the distribution function f(ψ) of plasmoid magnetic flux ψ follows a power law f(ψ)∼ψ{sup −1}. When Hall effects are included, the plasmoid instability may trigger onset of Hall reconnection even when the conventional criterion for onset is not satisfied. The rich variety of possible reconnection dynamics is organized in the framework of a phase diagram.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Design of refractive index sensing based on 2D PhC air-slot width-modulated line-defect microcavity

In this paper, we propose an investigated sensor array based on two-dimensional photonic crystal air-slot width-modulated line-defect microcavity. This sensor consists of a waveguide coupled with microcavity. To achieve a high quality factor, we have tuned some parameters of the microcavity. The principle of sensing is based on the resonance wavelength shift when the refractive index is changed. For sensitivity analysis, we proposed various conventional designs (A–D). We demonstrated that the design D has the highest sensitivity. An air-slot is created within the line-defect. The existence of the slots enhances the light-matter interactions. The simulation results are obtained by using finite-deference time-domain method. The sensitivity can achieve 400 nm/RIU, with detection limit of 2.98 × 10{sup −5} RIU.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2012

Electronic structure and chemical bonding of {alpha}- and {beta}-CeIr{sub 2}Si{sub 2} intermediate valence compounds

The dimorphism of the intermediate valence ternary cerium silicide CeIr{sub 2}Si{sub 2} in the ThCr{sub 2}Si{sub 2} ({alpha}) and CaBe{sub 2}Ge{sub 2} ({beta}) modifications is addressed in the framework of the density functional theory. The geometry optimization is in good agreement with the experiment and the subsequent establishment of the energy-volume equation of state (EOS) indicates a stabilization of the {beta}-type relative to the {alpha}-type concomitant with the trend of the cerium valence, changing to tetravalent in {beta}-CeIr{sub 2}Si{sub 2}. This is equally shown from the site projected DOS and from the large increase of the electronic contribution to the specific heat. The chemical bonding indicates the strongest bonding interactions within the Ir-Si substructure in both varieties. Stabilization of {beta}-CeIr{sub 2}Si{sub 2} with almost tetravalent cerium is in good agreement with Th{sup IV}Ir{sub 2}Si{sub 2} which exclusively crystallizes in the CaBe{sub 2}Ge{sub 2} type. The EOS behavior of different RIr{sub 2}Si{sub 2} (R=Th, Ce, La) is comparatively discussed. - Graphical abstract: The crystal structures of {alpha}- and {beta}-CeIr{sub 2}Si{sub 2}. Relevant interatomic distances (A), the three-dimensional [Ir{sub 2}Si{sub 2}] networks and the crystallographically independent iridium and silicon sites are indicated. Highlights: Black-Right-Pointing-Pointer Energy stabilization of (HT) {beta}-CeIr{sub 2}Si{sub 2} versus (LT) {alpha}-CeIr{sub 2}Si{sub 2} from DFT methods. Black-Right-Pointing-Pointer Concomitant with the change of Ce valence to tetravalent (HT)-enhanced specific heat. Black-Right-Pointing-Pointer Equations of states for La, Ce and Th members with CeIr{sub 2}Si{sub 2} resembling tetravalent-Th. Black-Right-Pointing-Pointer Chemical bonding shows changes on the {l_brace}Ir{sub 2}Si{sub 2}{r_brace} intralayer and Ce{sup IV}-Ir bonds.

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

Laser plasma interaction studies in the context of shock ignition--Transition from collisional to collisionless absorption

The shock ignition concept implies laser pulse intensities higher than 10{sup 15} W/cm{sup 2} (at the wavelength of 351 nm), which is the commonly accepted limit where the inverse bremsstruhlung absorption dominates. The transition from collisional to collisionless absorption in laser plasma interactions at higher intensities is studied in the present paper with the help of large scale one-dimensional particle-in-cell simulations. The initial parameters are defined by the hydrodynamic simulations corresponding to recent experiments. The simulations predict that a quasi-steady regime of laser plasma interaction is attained where the total laser energy absorption stays on the level of {approx}65% in the laser intensity range 10{sup 15}-10{sup 16} W/cm{sup 2}. However, the relation between the collisional and collisionless processes changes significantly. This is manifested in the energy spectrum of electrons transporting the absorbed laser energy and in the spectrum of the reflected laser light.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Energy dissipation by whistler turbulence: Three-dimensional particle-in-cell simulations

Three-dimensional particle-in-cell simulations of whistler turbulence are carried out on a collisionless, homogeneous, magnetized plasma model. The simulations use an initial ensemble of relatively long wavelength whistler modes and follow the temporal evolution of the fluctuations as they cascade into a broadband, anisotropic, turbulent spectrum at shorter wavelengths. For relatively small levels of the initial fluctuation energy ϵ{sub e}, linear collisionless damping provides most of the dissipation of the turbulence. But as ϵ{sub e} and the total dissipation increase, linear damping becomes less important and, especially at β{sub e} ≪ 1, nonlinear processes become stronger. The PDFs and kurtoses of the magnetic field increments in the simulations suggest that intermittency in whistler turbulence generally increases with increasing ϵ{sub e} and β{sub e}. Correlation coefficient calculations imply that the current structure dissipation also increases with increasing ϵ{sub e} and β{sub e}, and that the nonlinear dissipation processes in these simulations are primarily associated with regions of localized current structures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Volmer–Weber InAs quantum dot formation on InP (113)B substrates under the surfactant effect of Sb

We report on Sb surfactant growth of InAs nanostructures on GaAs{sub 0.51}Sb{sub 0.49} layers deposited on InP (001) and on (113)B oriented substrates. On the (001) orientation, the presence of Sb significantly favors the two-dimensional growth regime. Even after the deposition of 5 mono-layers of InAs, the epitaxial film remains flat and InAs/GaAs{sub 0.51}Sb{sub 0.49} type-II quantum wells are achieved. On (113)B substrates, same growth runs resulted in formation of high density InAs islands. Microscopic studies show that wetting layer is missing on (113)B substrates, and thus, a Volmer-Weber growth mode is concluded. These different behaviors are attributed to the surface energy changes induced by Sb atoms on surface.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Molecular beam epitaxy of n-Zn(Mg)O as a low-damping plasmonic material at telecommunication wavelengths

We demonstrate that Zn(Mg)O:Ga layers can be grown by molecular beam epitaxy in a two-dimensional mode with high structural perfection up to Ga mole fractions of about 6.5%. The doping efficiency is practically 100% so that free-carrier concentrations of almost 10{sup 21} cm{sup -3} can be realized providing a zero-crossover wavelength of the real part of the dielectric function as short as 1.36 {mu}m, while the plasmonic damping does not exceed 50 meV. Structural, electrical, and optical data consistently demonstrate a profound change of the Ga incorporation mode beyond concentrations of 10{sup 21} cm{sup -3} attended by deterioration of the plasmonic features.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Literature Review of Generalized Two-Dimensional Correlation Spectroscopy (2D-COS)

Generalized two-dimensional correlation spectroscopy (2D-COS) is a technique that has improved on traditional spectroscopic techniques by exposing samples to a variable amount of an external perturbation before they have been probed spectroscopically through IR, UV, Raman, etc. These perturbed signals are plotted over a second independent wavenumber axis and after mathematical manipulation, a dynamic spectrum is created that shows the synchronous and asynchronous spectra. The dynamic spectrum shows the way spectral changes in the material are correlated to each other, and a mechanism of material degradation can be proposed through a set of rules that Noda proposed. This technique is important to spectroscopic studies because of improved spectral resolution and the identification of complex or overlapping bands that cannot be distinguished in traditional analytical methods. This technique has been widely utilized since its inception, and has developed towards protein studies, as well as even wine chemistry, because of the advanced capabilities of band separation. Two-dimensional hetero-spectral correlation analysis has also been developed to find correlations in spectra with different spectroscopic probes. 2D-COS as an analytical technique has increasing avenues of expansion, and can be creatively used in many other fields in the future.

2D-COS↗