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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Seeking regularity from irregularity: unveiling the synthesis–nanomorphology relationships of heterogeneous nanomaterials using unsupervised machine learning

Nanoscale morphology of functional materials determines their chemical and physical properties. However, despite increasing use of transmission electron microscopy (TEM) to directly image nanomorphology, it remains challenging to quantify the information embedded in TEM data sets, and to use nanomorphology to link synthesis and processing conditions to properties. We develop an automated, descriptor-free analysis workflow for TEM data that utilizes convolutional neural networks and unsupervised learning to quantify and classify nanomorphology, and thereby reveal synthesis–nanomorphology relationships in three different systems. While TEM records nanomorphology readily in two-dimensional (2D) images or three-dimensional (3D) tomograms, we advance the analysis of these images by identifying and applying a universal shape fingerprint function to characterize nanomorphology. After dimensionality reduction through principal component analysis, this function then serves as the input for morphology grouping through unsupervised learning. We demonstrate the wide applicability of our workflow to both 2D and 3D TEM data sets, and to both inorganic and organic nanomaterials, including tetrahedral gold nanoparticles mixed with irregularly shaped impurities, hybrid polymer-patched gold nanoprisms, and polyamide membranes with irregular and heterogeneous 3D crumple structures. In each of these systems, unsupervised nanomorphology grouping identifies both the diversity and the similarity of the nanomaterial across different synthesis conditions, revealing how synthetic parameters guide nanomorphology development. Our work opens possibilities for enhancing synthesis of nanomaterials through artificial intelligence and for understanding and controlling complex nanomorphology, both for 2D systems and in the far less explored case of 3D structures, such as those with embedded voids or hidden interfaces.

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

A coarse-grained simulation model for colloidal self-assembly via explicit mobile binders

Colloidal particles with mobile binding molecules constitute a powerful platform for probing the physics of self-assembly. Binding molecules are free to diffuse and rearrange on the surface, giving rise to spontaneous control over the number of droplet–droplet bonds, i.e., valence, as a function of the concentration of binders. This type of valence control has been realized experimentally by tuning the interaction strength between DNA-coated emulsion droplets. Optimizing for valence two yields droplet polymer chains, termed ‘colloidomers’, which have recently been used to probe the physics of folding. To understand the underlying self-assembly mechanisms, here we present a coarse-grained molecular dynamics (CGMD) model to study the self-assembly of this class of systems using explicit representations of mobile binding sites. Further, we explore how valence of assembled structures can be tuned through kinetic control in the strong binding limit. More specifically, we optimize experimental control parameters to obtain the highest yield of long linear colloidomer chains. Subsequently tuning the dynamics of binding and unbinding via a temperature-dependent model allows us to observe a heptamer chain collapse into all possible rigid structures, in good agreement with recent folding experiments. Our CGMD platform and dynamic bonding model (implemented as an open-source custom plugin to HOOMD-Blue) reveal the molecular features governing the binding patch size and valence control, and opens the study of pathways in colloidomer folding. This model can therefore guide programmable design in experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Observation of 3D defect mediated dust acoustic wave turbulence with fluctuating defects and amplitude hole filaments

We experimentally demonstrate the direct observation of defect mediated wave turbulence with fluctuating defects and low amplitude hole filaments, from a 3D self-excited plane dust acoustic wave in a dusty plasma by reducing dissipation. The waveform undulation is found to be the origin for the amplitude and the phase modulations of the local dust density oscillation, the broadening of the sharp peaks in the frequency spectrum, and the fluctuating defects. The corrugated wave crest surface also causes the observed high and low density patches in the transverse (xy) plane. Low oscillation amplitude spots (holes) share the same positions with the defects. Their trajectories in the xyt space appear in the form of chaotic filaments without long term predictability, through uncertain pair generation, propagation, and pair annihilation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Anomalous patterns and nearly defect-free ripples produced by bombarding silicon and germanium with a beam of gold ions

We demonstrate that surface ripples with an exceptionally high degree of order can develop when germanium is bombarded with a broad beam of gold ions. In contrast, if silicon is sputtered with an Au{sup −} beam, patches of ripples with two distinct wave vectors can emerge. These types of order can be understood if the coupling between the surface morphology and composition is taken into account.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Surface morphology of atomic nitrogen on Pt(111)

The surface morphology of chemisorbed N on the Pt(111) surface has been studied at the atomic level with low temperature scanning tunneling microscopy (STM). When N is coadsorbed with O on the surface, they form a mixed (2 × 2)-N+O structure. When the surface is covered with N atoms only, isolated atoms and incomplete (2 × 2) patches are observed at low coverages. In a dense N layer, two phases, (√3 × √3)R30°-N and p(2 × 2)-N, are found to coexist at temperatures between 360 and 400 K. The (√3 × √3)R30° phase converts to the (2 × 2) phase as temperature increases. For both phases, nitrogen occupies fcc-hollow sites. At temperatures above 420 K, nitrogen starts to desorb. The p(2 × 2)-N phase shows a honeycomb structure in STM images with three nitrogen and three platinum atoms forming a six-membered ring, which can be attributed to the strong nitrogen binding to the underlying Pt surface.

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

Periodic striations on beryllium and tungsten surfaces by indirect femtosecond laser irradiation

Femtosecond laser pulses with λ = 800 nm were focused in air at one atmosphere and in deuterium (D) at low pressure. Submicron periodic structures were observed on surfaces made of Be, W and a mixture of Be-W immersed in these gases and placed nearly parallel with the laser beam, at 300 μm from the focal spot. In air, no structures were observed on Be. For the Be-W mixture, the periodic structures were uniform and parallel when formed in D but irregular in air. In this last case the striations were organized into small patches of 1 to 2 μm in size.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

The response of plasma density to breaking inertial gravity wave in the lower regions of ionosphere

We present a three-dimensional numerical study for the E and lower F region ionosphere coupled with the neutral atmosphere dynamics. This model is developed based on a previous ionospheric model that examines the transport patterns of plasma density given a prescribed neutral atmospheric flow. Inclusion of neutral dynamics in the model allows us to examine the charge-neutral interactions over the full evolution cycle of an inertial gravity wave when the background flow spins up from rest, saturates and eventually breaks. Using Lagrangian analyses, we show the mixing patterns of the ionospheric responses and the formation of ionospheric layers. The corresponding plasma density in this flow develops complex wave structures and small-scale patches during the gravity wave breaking event.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Stranski-Krastanow islanding initiated on the stochastic rough surfaces of the epitaxially strained thin films

Quantum dots (QD) have discrete energy spectrum, which can be adjusted over a wide range by tuning composition, density, size, lattice strain, and morphology. These features make quantum dots attractive for the design and fabrication of novel electronic, magnetic and photonic devices and other functional materials used in cutting-edge applications. The formation of QD on epitaxially strained thin film surfaces, known as Stranski-Krastanow (SK) islands, has attracted great attention due to their unique electronic properties. Here, we present a systematic dynamical simulation study for the spontaneous evolution of the SK islands on the stochastically rough surfaces (nucleationless growth). During the development of SK islands through the mass accumulation at randomly selected regions of the film via surface drift-diffusion (induced by the capillary and mismatch stresses) with and/or without growth, one also observes the formation of an extremely thin wetting layer having a thickness of a few Angstroms. Above a certain threshold level of the mismatch strain and/or the size of the patch, the formation of multiple islands separated by shallow wetting layers is also observed as metastable states such as doublets even multiplets. These islands are converted into a distinct SK islands after long annealing times by coalescence through the long range surface diffusion. Extensive computer simulation studies demonstrated that after an initial transient regime, there is a strong quadratic relationship between the height of the SK singlet and the intensity of the lattice mismatch strain (in a wide range of stresses up to 8.5 GPa for germanium thin crystalline films), with the exception at those critical points where the morphological (shape change with necking) transition takes place.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Visco-elastic fluid simulations of coherent structures in strongly coupled dusty plasma medium

A generalized hydrodynamic model depicting the behaviour of visco-elastic fluids has often been invoked to explore the behaviour of a strongly coupled dusty plasma medium below their crystallization limit. The model has been successful in describing the collective normal modes of the strongly coupled dusty plasma medium observed experimentally. The paper focuses on the study of nonlinear dynamical characteristic features of this model. Specifically, the evolution of coherent vorticity patches is being investigated here within the framework of this model. A comparison with Newtonian fluids and molecular dynamics simulations treating the dust species interacting through the Yukawa potential has also been presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Argon-ion-induced formation of nanoporous GaSb layer: Microstructure, infrared luminescence, and vibrational properties

Room temperature implantation of 60 keV Ar{sup +}-ions in GaSb to the fluences of 7 × 10{sup 16} to 3 × 10{sup 18} ions cm{sup −2} is carried out at two incidence angles, viz 0° and 60°, leading to formation of a nanoporous layer. As the ion fluence increases, patches grow on the porous layer under normal ion implantation, whereas the porous layer gradually becomes embedded under a rough top surface for oblique incidence of ions. Grazing incidence x-ray diffraction and cross-sectional transmission electron microscopy studies reveal the existence of nanocrystallites embedded in the ion-beam amorphized GaSb matrix up to the highest fluence used in our experiment. Oxidation of the nanoporous layers becomes obvious from x-ray photoelectron spectroscopy and Raman mapping. The correlation of ion-beam induced structural modification with photoluminescence signals in the infrared region has further been studied, showing defect induced emission of additional peaks near the band edge of GaSb.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Near- and far-field measurements of phase-ramped frequency selective surfaces at infrared wavelengths

Near- and far-field measurements of phase-ramped loop and patch structures are presented and compared to simulations. The far-field deflection measurements show that the phase-ramped structures can deflect a beam away from specular reflection, consistent with simulations. Scattering scanning near-field optical microscopy of the elements comprising the phase ramped structures reveals part of the underlying near-field phase contribution that dictates the far-field deflection, which correlates with the far-field phase behavior that was expected. These measurements provide insight into the resonances, coupling, and spatial phase variation among phase-ramped frequency selective surface (FSS) elements, which are important for the performance of FSS reflectarrays.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Colloidosomes formed by nonpolar/polar/nonpolar nanoball amphiphiles

Fullerene-based amphiphiles are able to form bilayer vesicles in aqueous solution. In this study, the self-assembly behavior of polymer-tethered nanoballs (NBs) with nonpolar/polar/nonpolar (n-p-n{sup ′}) motif in a selective solvent is investigated by dissipative particle dynamics. A model NB bears two hydrophobic polymeric arms (n{sup ′}-part) tethered on an extremely hydrophobic NB (n-part) with hydrophilic patch (p-part) patterned on its surface. Dependent on the hydrophobicity and length of tethered arms, three types of aggregates are exhibited, including NB vesicle, core-shell micelle, and segmented-worm. NB vesicles are developed for a wide range of hydrophobic arm lengths. The presence of tethered arms perturbs the bilayer structure formed by NBs. The structural properties including the order parameter, membrane thickness, and area density of the inner leaflet decrease with increasing the arm length. These results indicate that for NBs with longer arms, the extent of interdigitation in the membrane rises so that the overcrowded arms in the inner corona are relaxed. The transport and mechanical properties are evaluated as well. As the arm length grows, the permeability increases significantly because the steric bulk of tethered arms loosens the packing of NBs. By contrast, the membrane tension decreases owing to the reduction of NB/solvent contacts by the polymer corona. Although fusion can reduce membrane tension, NB vesicles show strong resistance to fusion. Moreover, the size-dependent behavior observed in small liposomes is not significant for NB vesicles due to isotropic geometry of NB. Our simulation results are consistent with the experimental findings.

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

Energy harvesting from coherent resonance of horizontal vibration of beam excited by vertical base motion

This letter investigates the energy harvesting from the horizontal coherent resonance of a vertical cantilever beam subjected to the vertical base excitation. The potential energy of the system has two symmetric potential wells. So, under vertical excitation, the system can jump between two potential wells, which will lead to the large vibration in horizontal direction. Two piezoelectric patches are pasted to harvest the energy. From experiment, it is found that the vertical excitation can make the beam turn to be bistable. The system can transform vertical vibration into horizontal vibration of low frequency when excited by harmonic motion. The horizontal coherence resonance can be observed when excited by a vertical white noise. The corresponding output voltages of piezoelectric films reach high values.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Clusters, molecular layers, and 3D crystals of water on Ni(111)

We examined the growth and stability of ice layers on Ni(111) up to ∼7 molecular layers (ML) thick using scanning tunneling microscopy. At low coverage, films were comprised of ∼1 nm wide two-dimensional (2D) clusters. Only above ∼0.5 ML did patches of continuous 2D layers emerge, coexisting with the clusters until the first ML was complete. The structure of the continuous layer is clearly different from that of the 2D clusters. Subsequently, a second molecular layer grew on top of the first. 3D crystallites started to form only after this 2nd ML was complete. 2D clusters re-appeared when thicker films were partially evaporated, implying that these clusters represent the equilibrium configuration at low coverage. Binding energies and image simulations computed with density functional theory suggest that the 2D clusters are partially dissociated and surrounded by H adatoms. The complete 2D layer contains only intact water molecules because of the lack of favorable binding sites for H atoms. We propose molecular structures for the 2D layer that are composed of the same pentagon-heptagon binding motif and water density observed on Pt(111). The similarity of the water structures on Pt and Ni suggests a general prescription for generating low-energy configurations on close-packed metal substrates.

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

Graphitization of polymer surfaces by scanning ion irradiation

Graphitization of polymer surfaces was performed by low-energy Ar{sup +} and He{sup +} ion irradiation. A method of scanning irradiation was implemented. It was found that by scanning ion irradiation, a significantly higher electrical conductivity in the graphitized layers can be achieved in comparison with a conventional broad-beam irradiation. The enhancement of the conductance becomes more pronounced for narrower and better collimated ion beams. In order to analyze these results in more detail, the temperature dependence of conductance of the irradiated samples was investigated. The results of measurements are discussed in terms of weak localization corrections to conductance in disordered metals. The observed effects can be explained by enlargement of graphitic patches, which was achieved with the scanning ion irradiation method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Low energy electron microscopy and Auger electron spectroscopy studies of Cs-O activation layer on p-type GaAs photocathode

Work function, photoemission yield, and Auger electron spectra were measured on (001) p-type GaAs during negative electron affinity (NEA) surface preparation, surface degradation, and heating processes. The emission current sensitively depends on work function change and its dependence allows us to determine that the shape of the vacuum barrier was close to double triangular. Regarding the NEA surface degradation during photoemission, we discuss the importance of residual gas components the oxygen and hydrogen. We also found that gentle annealing (≤100 °C) of aged photocathodes results in a lower work function and may offer a patch to reverse the performance degradation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Data approximation using a blending type spline construction

Generalized expo-rational B-splines (GERBS) is a blending type spline construction where local functions at each knot are blended together by C{sup k}-smooth basis functions. One way of approximating discrete regular data using GERBS is by partitioning the data set into subsets and fit a local function to each subset. Partitioning and fitting strategies can be devised such that important or interesting data points are interpolated in order to preserve certain features. We present a method for fitting discrete data using a tensor product GERBS construction. The method is based on detection of feature points using differential geometry. Derivatives, which are necessary for feature point detection and used to construct local surface patches, are approximated from the discrete data using finite differences.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Molecular reordering processes on ice (0001) surfaces from long timescale simulations

We report results of long timescale adaptive kinetic Monte Carlo simulations aimed at identifying possible molecular reordering processes on both proton-disordered and ordered (Fletcher) basal plane (0001) surfaces of hexagonal ice. The simulations are based on a force field for flexible molecules and span a time interval of up to 50 μs at a temperature of 100 K, which represents a lower bound to the temperature range of earth's atmosphere. Additional calculations using both density functional theory and an ab initio based polarizable potential function are performed to test and refine the force field predictions. Several distinct processes are found to occur readily even at this low temperature, including concerted reorientation (flipping) of neighboring surface molecules, which changes the pattern of dangling H-atoms, and the formation of interstitial defects by the downwards motion of upper-bilayer molecules. On the proton-disordered surface, one major surface roughening process is observed that significantly disrupts the crystalline structure. Despite much longer simulation time, such roughening processes are not observed on the highly ordered Fletcher surface which is energetically more stable because of smaller repulsive interaction between neighboring dangling H-atoms. However, a more localized process takes place on the Fletcher surface involving a surface molecule transiently leaving its lattice site. The flipping process provides a facile pathway of increasing proton-order and stabilizing the surface, supporting a predominantly Fletcher-like ordering of low-temperature ice surfaces. Our simulations also show that eventual proton-disordered patches on the surface may induce significant local reconstructions. Further, a subset of the molecules on the Fletcher surface are susceptible to forming interstitial defects which might provide active sites for various chemical reactions in the atmosphere.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗