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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 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Simulations of two-particle interactions with 2D quantum walks in time

We present the experimental implementation of a quantum walk on a two-dimensional lattice and show how to employ the optical system to simulate the quantum propagation of two interacting particles. Our quantum walk in time transfers the spatial spread of a quantum walk into the time domain, which guarantees a high stability and scalability of the setup. We present with our device quantum walks over 12 steps on a 2D lattice. By changing the properties of the driving quantum coin, we investigate different kinds of two-particle interactions and reveal their impact on the occurring quantum propagation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Three-dimensional paganica fault morphology obtained from hypocenter clustering (L'Aquila 2009 seismic sequence, Central Italy)

In seismic modelling, fault planes are normally assumed to be flat due to the lack of data which can constrain fault morphology. However, incorporating 3D fault morphology is important for modelling several phenomena, for example calculating mainshock induced stress changes. Here we utilize a data-analytical method to unveil the 3D rupture morphology of faults using unsupervised clustering techniques applied to earthquake hypocenters in seismic sequences. We apply this method to the 2009 L'Aquila seismic sequence which involved a M W 6.1 mainshock on April 6th. We use a dataset of about 50,000 relocated events, mostly microearthquakes, reaching magnitude of completeness equal to 0.7. Clustering distinguishes the earthquakes as occurring in three main clusters along with other minor fault segments. We then represent the morphology of the main Paganica fault system (responsible for the largest mainshock) using splines. This method shows promise as a step toward robustly and quickly obtaining 3D rupture morphologies where earthquake sequences have been monitored. The 3D model is presented interactively online, and the processing is presented in an interactive Jupyter Notebook (https://bit.ly/2MnCFdj).

58 GEOSCIENCES↗
DOE OSTI2024

Atomic Precision Processing of Two-Dimensional Materials for Next-Generation Microelectronics

The growth of the information era economy is driving the pursuit of advanced materials for microelectronics, spurred by exploration into “Beyond CMOS” and “More than Moore” paradigms. Atomically thin 2D materials, such as transition metal dichalcogenides (TMDCs), show great potential for next-generation microelectronics due to their properties and defect engineering capabilities. This perspective delves into atomic precision processing (APP) techniques like atomic layer deposition (ALD), epitaxy, atomic layer etching (ALE), and atomic precision advanced manufacturing (APAM) for the fabrication and modification of 2D materials, essential for future semiconductor devices. Additive APP methods like ALD and epitaxy provide precise control over composition, crystallinity, and thickness at the atomic scale, facilitating high-performance device integration. Subtractive APP techniques, such as ALE, focus on atomic-scale etching control for 2D material functionality and manufacturing. In APAM, modification techniques aim at atomic-scale defect control, offering tailored device functions and improved performance. Achieving optimal performance and energy efficiency in 2D material-based microelectronics requires a comprehensive approach encompassing fundamental understanding, process modeling, and high-throughput metrology. Finally, the outlook for APP in 2D materials is promising, with ongoing developments poised to impact manufacturing and fundamental materials science. Integration with advanced metrology and codesign frameworks will accelerate the realization of next-generation microelectronics enabled by 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Understanding Dynamical Systems in High-Dimensional Parameter Spaces (Final Report)

In the last few decades, computational models, especially of the complex dynamical systems of greatest interest, i.e., climate, high energy density science, combustion, etc. have become increasingly accurate and sophisticated. Consequently, they are now routinely used to predict outcomes of experiments or to inform design decisions. However, many such simulations depend on a (large) number of parameters in order to, for example, approximate physical phenom whose exact solution is unknown or describe material properties in situations with little or no experimental data. Choosing these parameters and understanding how the outcomes of such a simulation changes with respect to the inputs are rapidly becoming some of the primary challenges in many application areas. Simulations have long been too complex for humans to fully comprehend and thus are often treated as black-box systems. The inputs to the systems are typically a collection of parameters with expert-selected ranges, and the outputs are various quantities of interest (QoIs) describing the performance of the system. Therefore, the fundamental challenge can be described as one of understanding a high-dimensional (many input parameters), multi-variate (many QoIs) function. Unfortunately, existing analysis tools are only of limited use for this task as most techniques can neither deal with many input dimensions nor offer opportunities to jointly study several QoIs. Furthermore, data analysis has long relied on an exploratory process in which scientist first visualize the available data, for example, using scatter plots or 3D renderings, form new hypotheses on some phenomena of interest, and subsequently test these hypotheses using dedicated analysis or statistics approaches. However, for high-dimensional functions this exploration is difficult if not impossible using existing tools as there are too many QoIs to simultaneously observe, and visualizations of high-dimensional spaces are abstract and difficult to understand if they exist at all. The goal of this project is to build new analysis techniques and tool that offer high level insights for exploring high-dimensional scientific data. And to extend existing approach beyond single scalar functions and instead consider multiple QoIs simultaneously.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Ratchet rectification effect on the translocation of a flexible polyelectrolyte chain

We report a three dimensional Langevin dynamics simulation of a uniformly charged flexible polyelectrolyte chain, translocating through an asymmetric narrow channel with periodically varying cross sections under the influence of a periodic external electric field. When reflection symmetry of the channel is broken, a rectification effect is observed with a favored direction for the chain translocation. For a given volume of the channel unit and polymer length, the rectification occurs below a threshold frequency of the external periodic driving force. We have also observed that the extent of the rectification varies non-monotonically with increasing molecular weight and the strength of geometric asymmetry of the channel. Observed non-monotonicity of the rectification performance has been interpreted in terms of a competition between two effects arising from the channel asymmetry and change in conformational entropy. An analytical model is presented with predictions consistent with the simulation results.

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

Design of anti-ring back reflectors for thin-film solar cells based on three-dimensional optical and electrical modeling

The optical and electrical properties of a photonic-plasmonic nanostructure on the back contact of thin-film solar cells were investigated numerically through the three-dimensional (3D) finite-difference time-domain method and the 3D Poisson and drift-diffusion solver. The focusing effect and the Fabry-Perot resonances are identified as the main mechanisms for the enhancement of the optical generation rate as well as the short circuit current density. However, the surface topography of certain nanopattern structures is found to reduce the internal electrostatic field of the device, thus limiting charge collection. The optimized conditions for both optics and electronics have been analyzed in this paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

One-loop holography with strings in AdS 4 × $\mathbb{CP}$ 3

We compute the one-loop effective action of string configurations embedded in AdS 4 × CP 3 which are dual to 1/6-BPS latitude Wilson Loops in the ABJM theory. To avoid ambiguities in the string path integral we subtract the 1/2-BPS case. The one-loop determinants are computed by Fourier-decomposing the two dimensional operators and then using the Gel’fand-Yaglom method. We comment on various aspects related to the regularization procedure, showing the cancellation of a hierarchy of divergences. After taking into account an IR anomaly from a change in topology, we find a precise agreement with the field theory result known from supersymmetric localization.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Galinstan liquid metal breakup and droplet formation in a shock-induced cross-flow

Liquid metal breakup processes are important for understanding a variety of physical phenomena including metal powder formation, thermal spray coatings, fragmentation in explosive detonations and metalized propellant combustion. Since the breakup behaviors of liquid metals are not well studied, we experimentally investigate the roles of higher density and fast elastic surface oxide formation on breakup morphology and droplet characteristics. This work compares the column breakup of water with Galinstan, a room-temperature eutectic liquid metal alloy of gallium, indium and tin. A shock tube is used to generate a step change in convective velocity and back-lit imaging is used to classify morphologies for Weber numbers up to 250. Digital in-line holography (DIH) is then used to quantitatively capture droplet size, velocity and three-dimensional position information. Differences in geometry between canonical spherical drops and the liquid columns utilized in this paper are likely responsible for observations of earlier transition Weber numbers and uni-modal droplet volume distributions. Scaling laws indicate that Galinstan and water share similar droplet size-velocity trends and root-normal volume probability distributions. Furthermore, measurements indicate that Galinstan breakup occurs earlier in non-dimensional time and produces more non-spherical droplets due to fast oxide formation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Risk of Second Cancers According to Radiation Therapy Technique and Modality in Prostate Cancer Survivors

Purpose: Radiation therapy (RT) techniques for prostate cancer are evolving rapidly, but the impact of these changes on risk of second cancers, which are an uncommon but serious consequence of RT, are uncertain. We conducted a comprehensive assessment of risks of second cancer according to RT technique (>10 MV vs ≤10 MV and 3-dimensional [3D] vs 2D RT) and modality (external beam RT, brachytherapy, and combined modes) in a large cohort of prostate cancer patients. Methods and Materials: The cohort was constructed using the Surveillance Epidemiology and End Results-Medicare database. We included cases of prostate cancer diagnosed in patients 66 to 84 years of age from 1992 to 2004 and followed through 2009. We used Poisson regression analysis to compare rates of second cancer across RT groups with adjustment for age, follow-up, chemotherapy, hormone therapy, and comorbidities. Analyses of second solid cancers were based on the number of 5-year survivors (n=38,733), and analyses of leukemia were based on number of 2-year survivors (n=52,515) to account for the minimum latency period for radiation-related cancer. Results: During an average of 4.4 years' follow-up among 5-year prostate cancer survivors (2DRT = 5.5 years; 3DRT = 3.9 years; and brachytherapy = 2.7 years), 2933 second solid cancers were diagnosed. There were no significant differences in second solid cancer rates overall between 3DRT and 2DRT patients (relative risk [RR] = 1.00, 95% confidence interval [CI]: 0.91-1.09), but second rectal cancer rates were significantly lower after 3DRT (RR = 0.59, 95% CI: 0.40-0.88). Rates of second solid cancers for higher- and lower-energy RT were similar overall (RR = 0.97, 95% CI: 0.89-1.06), as were rates for site-specific cancers. There were significant reductions in colon cancer and leukemia rates in the first decade after brachytherapy compared to those after external beam RT. Conclusions: Advanced treatment planning may have reduced rectal cancer risks in prostate cancer survivors by approximately 3 cases per 1000 after 15 years. Despite concerns about the neutron doses, we did not find evidence that higher energy therapy was associated with increased second cancer risks.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

TiO{sub 2} nanobelts photocatalysts decorated with Bi{sub 2}WO{sub 6} nanocrystals: Preparation and enhanced photocatalytic activity

Highlights: • TiO{sub 2} nanobelts decorated with Bi{sub 2}WO{sub 6} nanocrystals have been prepared. • The introduction of Bi{sub 2}WO{sub 6} nanocrystals can induce red-shift of absorption edge. • The Bi{sub 2}WO{sub 6}/TiO{sub 2} composites show higher photocatalytic activity than TiO{sub 2} nanobelts. • The Bi{sub 2}WO{sub 6}/TiO{sub 2} composites have long-time recyclable ability of photodegradation. - Abstract: In this paper, the controllable preparation of one-dimensional TiO{sub 2} nanobelts decorated with Bi{sub 2}WO{sub 6} nanocrystals based on Ti foils was reported using two-step hydrothermal treatment method. X-ray photoelectron spectroscopy measurement results exhibited the binding energy changes of Ti and O elements, implying the strong adhesion of Bi{sub 2}WO{sub 6} nanocrystals onto the surface of TiO{sub 2} nanobelts. The ultraviolet–visible (UV–vis) absorption spectra showed that the introduction of Bi{sub 2}WO{sub 6} nanocrystals could induce the red-shift of absorption edge and exhibited a broad absorption band in the visible region, which extended the scope of absorption spectrum and help to improve the photocatalytic degradation efficiency. The photocatalytic experiment results revealed that Bi{sub 2}WO{sub 6}/TiO{sub 2} composites possess higher photocatalytic activities toward methyl orange than pure TiO{sub 2} nanobelts. The degradation efficiency of 90% after 5 cycles indicated that the as-prepared composite photocatalysts exhibited excellent long-time recyclable ability for the degradation of contaminants.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Pulsed Laser Deposition and Characterization of Heteroepitaxial LiMn 2 O 4 /La 0.5 Sr 0.5 CoO 3 Bilayer Thin Films as Model Lithium Ion Battery Cathodes

Epitaxial LiMn 2 O 4 (LMO)/La 0.5 Sr 0.5 CoO 3 (LSCO) bilayer thin films were grown on single crystalline SrTiO 3 (STO) (111) substrates as model lithium ion battery cathodes. The LSCO layer was used as an electrically conducting buffer layer for electrochemical testing. The LMO and LSCO layers were both epitaxial, with sub-nano flat LMO/LSCO interfaces as seen by X-ray diffraction, synchrotron X-ray scattering, and high-resolution transmission electron microscopy (HRTEM), but with a large LMO surface roughness due to the relatively large lattice mismatch with LSCO. Three-dimensional islands and depressions were formed on the strain-relaxed LMO layer, and misfit dislocations at the LMO/LSCO interface were discerned through HRTEM imaging, suggesting a Stranski–Krastanov (SK) mode thin-film growth. A crystalline structural change from cubic spinel at the LMO surface and interior to tetragonal oxygen-deficient LMO at the LMO/LSCO interface was examined. Furthermore, electrochemical tests along with in situ synchrotron X-ray scattering measurements on the epitaxial LMO/LSCO bilayers showed a significant loss of capacity after the first cycle, which was attributed to an electrical conductivity loss of the LSCO buffer layer due to irreversible lattice oxygen loss.

25 ENERGY STORAGE↗
DOE OSTI2015

Structural Defects of Silver Hollandite, Ag x Mn 8 O y , Nanorods: Dramatic Impact on Electrochemistry

Hollandites (OMS-2) are an enticing class of sorbents, catalysts, and energy storage materials with a tunnel structure permitting one-dimensional insertion and deinsertion of ions and small molecules along the c direction. A 7-fold increase in delivered capacity for Li/Ag x Mn 8 O 16 electrochemical cells (160 versus 23 mAh/g) observed upon a seemingly small change in silver content ( x ~1.1 (L-Ag-OMS-2) and 1.6 (H-Ag-OMS-2)) led us to characterize the structure and defects of the silver hollandite material. In this work, Ag hollandite nanorods are studied through the combined use of local (atomic imaging, electron diffraction, electron energy-loss spectroscopy) and bulk (synchrotron based X-ray diffraction, thermogravimetric analysis) techniques. Selected area diffraction and high resolution transmission electron microscopy show a structure consistent with that refined by XRD; however, the Ag occupancy varies significantly even within neighboring channels. Both local and bulk measurements indicate a greater quantity of oxygen vacancies in L-Ag-OMS-2, resulting in lower average Mn valence relative to H-Ag-OMS-2. Electron energy loss spectroscopy shows a lower Mn oxidation state on the surface relative to the interior of the nanorods, where the average Mn valence is approximately Mn 3.7+ for H-Ag-OMS-2 and Mn 3.5+ for L-Ag-OMS-2 nanorods, respectively. The higher delivered capacity of L-Ag-OMS-2 may be related to more oxygen vacancies compared to H-Ag-OMS-2. Thus, the oxygen vacancies and MnO 6 octahedra distortion are assumed to open the MnO 6 octahedra walls, facilitating Li diffusion in the ab plane. These results indicate crystallite size and surface defects are significant factors affecting battery performance.

25 ENERGY STORAGE↗
DOE OSTI2014

Unraveling the nature of coherent beatings in chlorosomes

Coherent two-dimensional (2D) spectroscopy at 80 K was used to study chlorosomes isolated from green sulfur bacterium Chlorobaculum tepidum. Two distinct processes in the evolution of the 2D spectrum are observed. The first being exciton diffusion, seen in the change of the spectral shape occurring on a 100-fs timescale, and the second being vibrational coherences, realized through coherent beatings with frequencies of 91 and 145 cm{sup −1} that are dephased during the first 1.2 ps. The distribution of the oscillation amplitude in the 2D spectra is independent of the evolution of the 2D spectral shape. This implies that the diffusion energy transfer process does not transfer coherences within the chlorosome. Remarkably, the oscillatory pattern observed in the negative regions of the 2D spectrum (dominated by the excited state absorption) is a mirror image of the oscillations found in the positive part (originating from the stimulated emission and ground state bleach). This observation is surprising since it is expected that coherences in the electronic ground and excited states are generated with the same probability and the latter dephase faster in the presence of fast diffusion. Moreover, the relative amplitude of coherent beatings is rather high compared to non-oscillatory signal despite the reported low values of the Huang-Rhys factors. The origin of these effects is discussed in terms of the vibronic and Herzberg-Teller couplings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Transition from ion-coupled to electron-only reconnection: Basic physics and implications for plasma turbulence

Here using 2.5 dimensional kinetic particle-in-cell simulations, we simulate reconnection conditions appropriate for the magnetosheath and solar wind, i.e., plasma beta (ratio of gas pressure to magnetic pressure) greater than 1 and low magnetic shear (strong guide field). Changing the simulation domain size, we find that the ion response varies greatly. For reconnecting regions with scales comparable to the ion inertial length, the ions do not respond to the reconnection dynamics leading to “electron-only” reconnection with very large quasisteady reconnection rates. Note that in these simulations, the ion Larmor radius is comparable to the ion inertial length. Moreover, the transition to a more traditional “ion-coupled” reconnection is gradual as the reconnection domain size increases, with the ions becoming frozen-in in the exhaust when the magnetic island width in the normal direction reaches many ion inertial lengths. During this transition, the quasisteady reconnection rate decreases until the ions are fully coupled, ultimately reaching an asymptotic value. The scaling of the ion outflow velocity with the exhaust width during this electron-only to ion-coupled transition is found to be consistent with a theoretical model of a newly reconnected field line. In order to have a fully frozen-in ion exhaust with ion flows comparable to the reconnection Alfvén speed, an exhaust width of at least several ion inertial lengths is needed. In turbulent systems with reconnection occurring between magnetic bubbles associated with fluctuations, using geometric arguments, we estimate that fully ion-coupled reconnection requires magnetic bubble length scales of at least several tens of ion inertial lengths.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Nonlinear simulations of GAEs in NSTX-U

A set of nonlinear simulations has been performed in order to study the nonlinear evolution of unstable global Alfvén eigenmodes in the National Spherical Torus Experiment-Upgrade (NSTX-U). Results of the single toroidal mode number, n, simulations are compared with a full nonlinear simulation (all toroidal harmonics included). In single-n simulations, the conservation of two integrals of motion of a particle in a cyclotron resonance with a monochromatic wave is demonstrated, resulting in a one-dimensional evolution of the particle distribution in (E,μ,pϕ) phase-space. Nonlinear simulations (both single-n and full nonlinear) show a significant redistribution of the resonant fast ions, especially in the pitch parameter. Thus, the changes in the resonant particle's parallel and perpendicular energies can be several times larger than the total particle energy change, with only a small fraction transferring into the excitation of the mode itself. This implies that even a relatively small amplitude mode can significantly modify the beam distribution in the resonant region. For the NSTX-U case considered, the single-n simulation results are close to full nonlinear simulation only for the most unstable mode, in which case the saturation amplitudes and changes in the fast ion distribution are comparable. In contrast, peak amplitudes of subdominant modes in all-n simulations are smaller by a factor of 3–10 compared to single-n runs due to the flattening of the beam ion distribution by the fastest growing mode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

EFFECT OF LONGITUDE-DEPENDENT CLOUD COVERAGE ON EXOPLANET VISIBLE WAVELENGTH REFLECTED-LIGHT PHASE CURVES

We use a planetary albedo model to investigate variations in visible wavelength phase curves of exoplanets. Thermal and cloud properties for these exoplanets are derived using one-dimensional radiative-convective and cloud simulations. The presence of clouds on these exoplanets significantly alters their planetary albedo spectra. We confirm that non-uniform cloud coverage on the dayside of tidally locked exoplanets will manifest as changes to the magnitude and shift of the phase curve. In this work, we first investigate a test case of our model using a Jupiter-like planet, at temperatures consistent to 2.0 AU insolation from a solar type star, to consider the effect of H{sub 2}O clouds. We then extend our application of the model to the exoplanet Kepler-7b and consider the effect of varying cloud species, sedimentation efficiency, particle size, and cloud altitude. We show that, depending on the observational filter, the largest possible shift of the phase curve maximum will be ∼2°–10° for a Jupiter-like planet, and up to ∼30° (∼0.08 in fractional orbital phase) for hot-Jupiter exoplanets at visible wavelengths as a function of dayside cloud distribution with a uniformly averaged thermal profile. The models presented in this work can be adapted for a variety of planetary cases at visible wavelengths to include variations in planet–star separation, gravity, metallicity, and source-observer geometry. Finally, we tailor our model for comparison with, and confirmation of, the recent optical phase-curve observations of Kepler-7b with the Kepler space telescope. The average planetary albedo can vary between 0.1 and 0.6 for the 1300 cloud scenarios that were compared to the observations. Many of these cases cannot produce a high enough albedo to match the observations. We observe that smaller particle size and increasing cloud altitude have a strong effect on increasing albedo. In particular, we show that a set of models where Kepler-7b has roughly half of its dayside covered in small-particle clouds high in the atmosphere, made of bright minerals like MgSiO{sub 3} and Mg{sub 2}SiO{sub 4,} provide the best fits to the observed offset and magnitude of the phase-curve, whereas Fe clouds are found to be too dark to fit the observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

A space for lattice representation and clustering

Algorithms for quantifying the differences between two lattices are used for Bravais lattice determination, database lookup for unit cells to select candidates for molecular replacement, and recently for clustering to group together images from serial crystallography. It is particularly desirable for the differences between lattices to be computed as a perturbation-stable metric, i.e. as distances that satisfy the triangle inequality, so that standard tree-based nearest-neighbor algorithms can be used, and for which small changes in the lattices involved produce small changes in the distances computed. A perturbation-stable metric space related to the reduction algorithm of Selling and to the Bravais lattice determination methods of Delone is described. Two ways of representing the space, as six-dimensional real vectors or equivalently as three-dimensional complex vectors, are presented and applications of these metrics are discussed. (Note: in his later publications, Boris Delaunay used the Russian version of his surname, Delone.)

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structure of the immunoregulatory sialidase NEU1

Sialic acids linked to glycoproteins and glycolipids are important mediators of cell and protein recognition events. These sugar residues are removed by neuraminidases (sialidases). Neuraminidase-1 (sialidase-1 or NEU1) is a ubiquitously expressed mammalian sialidase located in lysosomes and on the cell membrane. Because of its modulation of multiple signaling processes, it is a potential therapeutic target for cancers and immune disorders. Genetic defects in NEU1 or in its protective protein cathepsin A (PPCA, CTSA) cause the lysosomal storage diseases sialidosis and galactosialidosis. To further our understanding of this enzyme’s function at the molecular level, we determined the three-dimensional structure of murine NEU1. The enzyme oligomerizes through two self-association interfaces and displays a wide substrate-binding cavity. A catalytic loop adopts an inactive conformation. We propose a mechanism of activation involving a conformational change in this loop upon binding to its protective protein. These findings may facilitate the development of selective inhibitor and agonist therapies.

59 BASIC BIOLOGICAL SCIENCES↗