Surface plasmon resonances of arbitrarily shaped nanometallic structures in the small-screening-length limit

PubMed Central

Giannini, Vincenzo; Maier, Stefan A.; Craster, Richard V.

2016-01-01

According to the hydrodynamic Drude model, surface plasmon resonances of metallic nanostructures blueshift owing to the non-local response of the metal’s electron gas. The screening length characterizing the non-local effect is often small relative to the overall dimensions of the metallic structure, which enables us to derive a coarse-grained non-local description using matched asymptotic expansions; a perturbation theory for the blueshifts of arbitrary-shaped nanometallic structures is then developed. The effect of non-locality is not always a perturbation and we present a detailed analysis of the ‘bonding’ modes of a dimer of nearly touching nanowires where the leading-order eigenfrequencies and eigenmode distributions are shown to be a renormalization of those predicted assuming a local metal permittivity. PMID:27493575

Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces

PubMed Central

Haider, Kamran; Wickstrom, Lauren; Ramsey, Steven; Gilson, Michael K.; Kurtzman, Tom

2016-01-01

The principles underlying water reorganization around simple non-polar solutes are well understood and provide the framework for classical hydrophobic effect, whereby water molecules structure themselves around solutes so that they maintain favorable energetic contacts with both the solute and with other water molecules. However, for certain solute surface topographies, water molecules, due to their geometry and size, are unable to simultaneously maintain favorable energetic contacts with both the surface and neighboring water molecules. In this study, we analyze the solvation of ligand-binding sites for six structurally diverse proteins using hydration site analysis and measures of local water structure, in order to identify surfaces at which water molecules are unable to structure themselves in a way that maintains favorable enthalpy relative to bulk water. These surfaces are characterized by a high degree of enclosure, weak solute-water interactions, and surface constraints that induce unfavorable pair interactions between neighboring water molecules. Additionally, we find that the solvation of charged side-chains in an active site generally results in favorable enthalpy but can also lead to pair interactions between neighboring water molecules that are significantly unfavorable relative to bulk water. We find that frustrated local structure can occur not only in apolar and weakly polar pockets, where overall enthalpy tends to be unfavorable, but also in charged pockets, where overall water enthalpy tends to be favorable. The characterization of local water structure in these terms may prove useful for evaluating the displacement of water from diverse protein active-site environments. PMID:27169482

Realizing high-performance metamaterial absorber based on the localized surface plasmon resonance in the terahertz regime

NASA Astrophysics Data System (ADS)

Yunfeng, Lin; Xiaoqi, Hu; Lin, Hu

2018-04-01

A composite structure design metamaterial absorber is designed and simulated. The proposed composite structure consists of a double-hole sub-structure and a double-metallic particle sub-structure. The damping constant of bulk gold layer is optimized to eliminate the adverse effects of the grain boundary and the surface scattering of thin films on the absorption property. Two absorption peaks (A1 = 58%, A2 = 23%) are achieved based on the localized surface plasmon (LSP) modes resonance. Moreover, the plasmonic hybridization phenomenon between LSP modes is found, which leads to the absorption enhancement between two absorption peaks. The proposed metamaterial absorber holds the property of wide-angle incidence.

Two-dimensional Si nanosheets with local hexagonal structure on a MoS(2) surface.

PubMed

Chiappe, Daniele; Scalise, Emilio; Cinquanta, Eugenio; Grazianetti, Carlo; van den Broek, Bas; Fanciulli, Marco; Houssa, Michel; Molle, Alessandro

2014-04-02

The structural and electronic properties of a Si nanosheet (NS) grown onto a MoS2 substrate by means of molecular beam epitaxy are assessed. Epitaxially grown Si is shown to adapt to the trigonal prismatic surface lattice of MoS2 by forming two-dimensional nanodomains. The Si layer structure is distinguished from the underlying MoS2 surface structure. The local electronic properties of the Si nanosheet are dictated by the atomistic arrangement of the layer and unlike the MoS2 hosting substrate they are qualified by a gap-less density of states. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Screening charge localization at LiNbO{sub 3} surface with Schottky junction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagata, Takahiro, E-mail: NAGATA.Takahiro@nims.go.jp; Chikyow, Toyohiro; Kitamura, Kenji

2016-04-25

Screening charge localization was demonstrated by using a Schottky contact with LiNbO{sub 3} (LN). A Cr/LN stack structure with a 2 μm diameter hole array penetrating the Cr layer localized the screening charge of LN in the hole, although the Al/LN stack structure exhibited no surface charge localization behavior. X-ray photoelectron spectroscopy revealed that Cr formed a Schottky contact with LN, which prevents the screening charge from escaping from the hole arrays. The screening charge localization was enhanced by inserting SiO{sub 2} between the metal and LN, which moved the position of the Fermi level to mid gap.

A Semi-Structured MODFLOW-USG Model to Evaluate Local Water Sources to Wells for Decision Support.

PubMed

Feinstein, Daniel T; Fienen, Michael N; Reeves, Howard W; Langevin, Christian D

2016-07-01

In order to better represent the configuration of the stream network and simulate local groundwater-surface water interactions, a version of MODFLOW with refined spacing in the topmost layer was applied to a Lake Michigan Basin (LMB) regional groundwater-flow model developed by the U.S. Geological. Regional MODFLOW models commonly use coarse grids over large areas; this coarse spacing precludes model application to local management issues (e.g., surface-water depletion by wells) without recourse to labor-intensive inset models. Implementation of an unstructured formulation within the MODFLOW framework (MODFLOW-USG) allows application of regional models to address local problems. A "semi-structured" approach (uniform lateral spacing within layers, different lateral spacing among layers) was tested using the LMB regional model. The parent 20-layer model with uniform 5000-foot (1524-m) lateral spacing was converted to 4 layers with 500-foot (152-m) spacing in the top glacial (Quaternary) layer, where surface water features are located, overlying coarser resolution layers representing deeper deposits. This semi-structured version of the LMB model reproduces regional flow conditions, whereas the finer resolution in the top layer improves the accuracy of the simulated response of surface water to shallow wells. One application of the semi-structured LMB model is to provide statistical measures of the correlation between modeled inputs and the simulated amount of water that wells derive from local surface water. The relations identified in this paper serve as the basis for metamodels to predict (with uncertainty) surface-water depletion in response to shallow pumping within and potentially beyond the modeled area, see Fienen et al. (2015a). Published 2016. This article is a U.S. Government work and is in the public domain in the USA.

Optical properties of plasmonic nanostructures: Theory & experiments

NASA Astrophysics Data System (ADS)

Bala Krishna, Juluri

Metal nanoparticles and thin films enable localization of electromagnetic energy in the form of localized surface plasmon resonances (LSPR) and propagating surface plasmons respectively. This research field, also known as plasmonics, involves understanding and fabricating innovative nanostructures designed to manage and utilize localized light in the nanoscale. Advances in plasmonics will facilitate innovation in sensing, biomedical engineering, energy harvesting and nanophotonic devices. In this thesis, three aspects of plasmonics are studied: 1) active plasmonic systems using charge-induced plasmon shifts (CIPS) and plasmon-molecule resonant coupling; 2) scalable solutions to fabricate large electric field plasmonic nanostructures; and 3) controlling the propagation of designer surface plasmons (DSPs) using parabolic graded media. The full potential of plasmonics can be realized with active plasmonic devices which provide tunable plasmon resonances. The work reported here develops both an understanding for and realization of various mechanisms to achieve tunable plasmonic systems. First, we show that certain nanoparticle geometries and material compositions enable large CIPS. Second, we propose and investigate systems which exhibit coupling between molecular and plasmonic resonances where energy splitting is observed due to interactions between plasmons and molecules. Large electric field nanostructures have many promising applications in the areas of surface enhanced Raman spectroscopy, higher harmonic light generation, and enhanced uorescence. High throughput techniques that utilize simple nanofabrication are essential their advancement. We contribute to this effort by using a salting-out quenching technique and colloidal lithography to fabricate nanodisc dimers and cusp nanostructures that allow localization of large electric fields, and are comparable to structures fabricated by conventional lithography/milling techniques. Designer surface plasmons (DSPs) are surface waves that are localized to the interface between a structured perfect electric conductor (PEC) surface and dielectric medium. Terahertz (THz) DSPs excited on microscale structured PEC are localized in the out-of-plane direction, with negligible in-plane localization. We addressed this problem by subjecting DSPs to a parabolic graded-index structure. Lateral confinement such as focusing, collimation, and waveguiding of DSPs is demonstrated. Such control will pave the way towards THz energy concentration, diffusion, guiding, and beam aperture modifcation.

Do radiative feedbacks depend on the structure and type of climate forcing, or only on the spatial pattern of surface temperature change?

NASA Astrophysics Data System (ADS)

Haugstad, A.; Battisti, D. S.; Armour, K.

2016-12-01

Earth's climate sensitivity depends critically on the strength of radiative feedbacks linking surface warming to changes in top-of-atmosphere (TOA) radiation. Many studies use a simplistic idea of radiative feedbacks, either by treating them as global mean quantities, or by assuming they can be defined uniquely by geographic location and thus that TOA radiative response depends only on local surface warming. For example, a uniform increase in sea-surface temperature has been widely used as a surrogate for global warming (e.g., Cess et al 1990 and the CMIP 'aqua4k' simulations), with the assumption that this produces the same radiative feedbacks as those arising from a doubling of carbon dioxide - even though the spatial patterns of warming differ. However, evidence suggests that these assumptions are not valid, and local feedbacks may be integrally dependent on the structure of warming or type of climate forcing applied (Rose et al 2014). This study thus investigates the following questions: to what extent do local feedbacks depend on the structure and type of forcing applied? And, to what extent do they depend on the pattern of surface temperature change induced by that forcing? Using an idealized framework of an aquaplanet atmosphere-only model, we show that radiative feedbacks are indeed dependent on the large scale structure of warming and type of forcing applied. For example, the climate responds very differently to two forcings of equal global magnitude but applied in different global regions; the pattern of local feedbacks arising from uniform warming are not the same as that arising from polar amplified warming; and the same local feedbacks can be induced by distinct forcing patterns, provided that they produce the same pattern of surface temperature change. These findings suggest that the so-called `efficacies' of climate forcings can be understood simply in terms of how local feedbacks depend on the temperature patterns they induce.

Structural analysis of strontium in human teeth treated with surface pre-reacted glass-ionomer filler eluate by using extended X-ray absorption fine structure analysis.

PubMed

Uo, Motohiro; Wada, Takahiro; Asakura, Kiyotaka

2017-03-31

The bioactive effects of strontium released from surface pre-reacted glass-ionomer (S-PRG) fillers may aid in caries prevention. In this study, the local structure of strontium taken up by teeth was estimated by extended X-ray absorption fine structure analysis. Immersing teeth into S-PRG filler eluate increased the strontium content in enamel and dentin by more than 100 times. The local structure of strontium in enamel and dentin stored in distilled water was the same as that in synthetic strontium-containing hydroxyapatite (SrHAP). Moreover, the local structure of strontium in enamel and dentin after immersion in the S-PRG filler eluate was also similar to that of SrHAP. After immersion in the S-PRG filler eluate, strontium was suggested to be incorporated into the hydroxyapatite (HAP) of enamel and dentin at the calcium site in HAP.

Disconnecting structure and dynamics in glassy thin films

PubMed Central

Sussman, Daniel M.; Cubuk, Ekin D.; Liu, Andrea J.

2017-01-01

Nanometrically thin glassy films depart strikingly from the behavior of their bulk counterparts. We investigate whether the dynamical differences between a bulk and thin film polymeric glass former can be understood by differences in local microscopic structure. Machine learning methods have shown that local structure can serve as the foundation for successful, predictive models of particle rearrangement dynamics in bulk systems. By contrast, in thin glassy films, we find that particles at the center of the film and those near the surface are structurally indistinguishable despite exhibiting very different dynamics. Next, we show that structure-independent processes, already present in bulk systems and demonstrably different from simple facilitated dynamics, are crucial for understanding glassy dynamics in thin films. Our analysis suggests a picture of glassy dynamics in which two dynamical processes coexist, with relative strengths that depend on the distance from an interface. One of these processes depends on local structure and is unchanged throughout most of the film, while the other is purely Arrhenius, does not depend on local structure, and is strongly enhanced near the free surface of a film. PMID:28928147

Correlated topographic and structural modification on Si surface during multi-shot femtosecond laser exposures: Si nanopolymorphs as potential local structural nanomarkers

NASA Astrophysics Data System (ADS)

Ionin, A. A.; Kudryashov, S. I.; Levchenko, A. O.; Nguyen, L. V.; Saraeva, I. N.; Rudenko, A. A.; Ageev, E. I.; Potorochin, D. V.; Veiko, V. P.; Borisov, E. V.; Pankin, D. V.; Kirilenko, D. A.; Brunkov, P. N.

2017-09-01

High-pressure Si-XII and Si-III nanocrystalline polymorphs, as well as amorphous Si phase, appear consequently during multi-shot femtosecond-laser exposure of crystalline Si wafer surface above its spallation threshold along with permanently developing quasi-regular surface texture (ripples, microcones), residual hydrostatic stresses and subsurface damage, which are characterized by scanning and transmission electron microscopy, as well as by Raman micro-spectroscopy. The consequent yields of these structural Si phases indicate not only their spatially different appearance, but also potentially enable to track nanoscale, transient laser-induced high-pressure, high-temperature physical processes - local variation of ablation mechanism and rate, pressurization/pressure release, melting/resolidification, amorphization, annealing - versus cumulative laser exposure and the related development of the surface topography.

Local electrical properties of thermally grown oxide films formed on duplex stainless steel surfaces

NASA Astrophysics Data System (ADS)

Guo, L. Q.; Yang, B. J.; He, J. Y.; Qiao, L. J.

2018-06-01

The local electrical properties of thermally grown oxide films formed on ferrite and austenite surfaces of duplex stainless steel at different temperatures were investigated by Current sensing atomic force microscopy, X-ray Photoelectron Spectroscopy (XPS) and Auger Electron Spectroscopy (AES). The current maps and XPS/AES analyses show that the oxide films covering austenite and ferrite surfaces formed at different temperatures exhibit different local electrical characteristics, thickness and composition. The dependence of electrical conductivity of oxide films covering austenite and ferrite surface on the formation temperature is attributed to the film thickness and semiconducting structures, which is intrinsically related to thermodynamics and kinetics process of film grown at different temperature. This is well elucidated by corresponding semiconductor band structures of oxide films formed on austenite and ferrite phases at different temperature.

Surface and local electronic structure modification of MgO film using Zn and Fe ion implantation

NASA Astrophysics Data System (ADS)

Singh, Jitendra Pal; Lim, Weon Cheol; Lee, Jihye; Song, Jonghan; Lee, Ik-Jae; Chae, Keun Hwa

2018-02-01

Present work is motivated to investigate the surface and local electronic structure modifications of MgO films implanted with Zn and Fe ions. MgO film was deposited using radio frequency sputtering method. Atomic force microscopy measurements exhibit morphological changes associated with implantation. Implantation of Fe and Zn ions leads to the reduction of co-ordination geometry of Mg2+ ions in host lattice. The effect is dominant at bulk of film rather than surface as the large concentration of implanted ions resides inside bulk. Moreover, the evidences of interaction among implanted ions and oxygen are not being observed using near edge fine structure measurements.

Local structural ordering in surface-confined liquid crystals

NASA Astrophysics Data System (ADS)

Śliwa, I.; Jeżewski, W.; Zakharov, A. V.

2017-06-01

The effect of the interplay between attractive nonlocal surface interactions and attractive pair long-range intermolecular couplings on molecular structures of liquid crystals confined in thin cells with flat solid surfaces has been studied. Extending the McMillan mean field theory to include finite systems, it has been shown that confining surfaces can induce complex orientational and translational ordering of molecules. Typically, local smectic A, nematic, and isotropic phases have been shown to coexist in certain temperature ranges, provided that confining cells are sufficiently thick, albeit finite. Due to the nonlocality of surface interactions, the spatial arrangement of these local phases can display, in general, an unexpected complexity along the surface normal direction. In particular, molecules located in the vicinity of surfaces can still be organized in smectic layers, even though nematic and/or isotropic order can simultaneously appear in the interior of cells. The resulting surface freezing of smectic layers has been confirmed to occur even for rather weak surface interactions. The surface interactions cannot, however, prevent smectic layers from melting relatively close to system boundaries, even when molecules are still arranged in layers within the central region of the system. The internal interfaces, separating individual liquid-crystal phases, are demonstrated here to form fronts of local finite-size transitions that move across cells under temperature changes. Although the complex molecular ordering in surface confined liquid-crystal systems can essentially be controlled by temperature variations, specific thermal properties of these systems, especially the nature of the local transitions, are argued to be strongly conditioned to the degree of molecular packing.

Slip as the basic mechanism for formation of deformation relief structural elements

NASA Astrophysics Data System (ADS)

Lychagin, D. V.; Alfyorova, E. A.

2017-07-01

The experimental results of investigation of the nickel single crystal surface morphology after compression deformation are presented. The quasi-periodic character of the deformation profile, common for shear deformation of different types of relief structural elements, is found. It is demonstrated that the morphological manifestation of these structural elements is determined by local shear systems along octahedral planes. The regularities of the deformation structure in these regions defining the material extrusion and intrusion regions and the specific features of disorientation accumulation are established. If reorientation of local regions takes part in the relief element formation, along with octahedral slip, much stronger growth of the surface area is observed. The possibility of application of two-dimensional and three-dimensional surface roughness parameters for description of deformation relief is considered.

X-Ray photoelectron diffraction and photoelectron holography as methods for investigating the local atomic structure of the surface of solids

NASA Astrophysics Data System (ADS)

Kuznetsov, M. V.; Ogorodnikov, I. I.; Vorokh, A. S.

2014-01-01

The state-of-the-art theory and experimental applications of X-ray photoelectron diffraction (XPD) and photoelectron holography (PH) are discussed. These methods are rapidly progressing and serve to examine the surface atomic structure of solids, including nanostructures formed on surfaces during adsorption of gases, epitaxial film growth, etc. The depth of analysis by these methods is several nanometres, which makes it possible to characterize the positions of atoms localized both on and beneath the surface. A remarkable feature of the XPD and PH methods is their sensitivity to the type of examined atoms and, in the case of high energy resolution, to the particular chemical form of the element under study. The data on experimental applications of XPD and PH to studies of various surface structures are analyzed and generalized. The bibliography includes 121 references.

Condensation on superhydrophobic surfaces: the role of local energy barriers and structure length scale.

PubMed

Enright, Ryan; Miljkovic, Nenad; Al-Obeidi, Ahmed; Thompson, Carl V; Wang, Evelyn N

2012-10-09

Water condensation on surfaces is a ubiquitous phase-change process that plays a crucial role in nature and across a range of industrial applications, including energy production, desalination, and environmental control. Nanotechnology has created opportunities to manipulate this process through the precise control of surface structure and chemistry, thus enabling the biomimicry of natural surfaces, such as the leaves of certain plant species, to realize superhydrophobic condensation. However, this "bottom-up" wetting process is inadequately described using typical global thermodynamic analyses and remains poorly understood. In this work, we elucidate, through imaging experiments on surfaces with structure length scales ranging from 100 nm to 10 μm and wetting physics, how local energy barriers are essential to understand non-equilibrium condensed droplet morphologies and demonstrate that overcoming these barriers via nucleation-mediated droplet-droplet interactions leads to the emergence of wetting states not predicted by scale-invariant global thermodynamic analysis. This mechanistic understanding offers insight into the role of surface-structure length scale, provides a quantitative basis for designing surfaces optimized for condensation in engineered systems, and promises insight into ice formation on surfaces that initiates with the condensation of subcooled water.

The sexually dimorphic impact of maltreatment on cortical thickness, surface area and gyrification.

PubMed

Kelly, Philip A; Viding, Essi; Puetz, Vanessa B; Palmer, Amy L; Samuel, Sophie; McCrory, Eamon J

2016-09-01

An extensive literature has detailed how maltreatment experience impacts brain structure in children and adolescents. However, there is a dearth of studies on the influence of maltreatment on surface based indices, and to date no study has investigated how sex influences the impact of maltreatment on cortical thickness, surface area and local gyrification. We investigated sex differences in these measures of cortical structure in a large community sample of children aged 10-14 years (n = 122) comprising 62 children with verified maltreatment experience and 60 matched non-maltreated controls. The maltreated group relative to the controls presented with a pattern of decreased cortical thickness within a region of right anterior cingulate, orbitofrontal cortex and superior frontal gyrus; decreased surface area within the right inferior parietal cortex; and increased local gyrification within left superior parietal cortex. This atypical pattern of cortical structure was similar across males and females. An interaction between maltreatment exposure and sex was found only in local gyrification, within two clusters: the right tempo-parietal junction and the left precentral gyrus. These findings suggest that maltreatment impacts cortical structure in brain areas associated with emotional regulation and theory of mind, with few differences between the sexes.

Localized mold heating with the aid of selective induction for injection molding of high aspect ratio micro-features

NASA Astrophysics Data System (ADS)

Park, Keun; Lee, Sang-Ik

2010-03-01

High-frequency induction is an efficient, non-contact means of heating the surface of an injection mold through electromagnetic induction. Because the procedure allows for the rapid heating and cooling of mold surfaces, it has been recently applied to the injection molding of thin-walled parts or micro/nano-structures. The present study proposes a localized heating method involving the selective use of mold materials to enhance the heating efficiency of high-frequency induction heating. For localized induction heating, a composite injection mold of ferromagnetic material and paramagnetic material is used. The feasibility of the proposed heating method is investigated through numerical analyses in terms of its heating efficiency for localized mold surfaces and in terms of the structural safety of the composite mold. The moldability of high aspect ratio micro-features is then experimentally compared under a variety of induction heating conditions.

Characterization of technical surfaces by structure function analysis

NASA Astrophysics Data System (ADS)

Kalms, Michael; Kreis, Thomas; Bergmann, Ralf B.

2018-03-01

The structure function is a tool for characterizing technical surfaces that exhibits a number of advantages over Fourierbased analysis methods. So it is optimally suited for analyzing the height distributions of surfaces measured by full-field non-contacting methods. The structure function is thus a useful method to extract global or local criteria like e. g. periodicities, waviness, lay, or roughness to analyze and evaluate technical surfaces. After the definition of line- and area-structure function and offering effective procedures for their calculation this paper presents examples using simulated and measured data of technical surfaces including aircraft parts.

High resolution imaging studies into the formation of laser-induced periodic surface structures.

PubMed

Kerr, N C; Clark, S E; Emmony, D C

1989-09-01

We report the results of an investigation into the formation mechanism of laser-induced ripple structures based on obtaining direct images of a surface while the transient heating induced by a KrF excimer laser is still present. These images reveal transient but well-defined periodic heating patterns which, if enough subsequent excimer pulses are incident on the surface, become permanently induced ripple structures. It is evident from these transient images that the surface heating is confined to the induced structures, thus strongly supporting the idea that at low fluences the ripples are formed by localizing surface melting.

40 CFR 412.46 - New source performance standards (NSPS).

Code of Federal Regulations, 2014 CFR

2014-07-01

... designed open manure storage structure. For those CAFOs where 100 years of local weather data for the CAFO... based upon a site-specific evaluation of the CAFO's open surface manure storage structure. The NPDES... the case of any CAFO using an open surface manure storage structure for which the Director establishes...

40 CFR 412.46 - New source performance standards (NSPS).

Code of Federal Regulations, 2013 CFR

2013-07-01

... designed open manure storage structure. For those CAFOs where 100 years of local weather data for the CAFO... based upon a site-specific evaluation of the CAFO's open surface manure storage structure. The NPDES... the case of any CAFO using an open surface manure storage structure for which the Director establishes...

40 CFR 412.46 - New source performance standards (NSPS).

Code of Federal Regulations, 2012 CFR

2012-07-01

... designed open manure storage structure. For those CAFOs where 100 years of local weather data for the CAFO... based upon a site-specific evaluation of the CAFO's open surface manure storage structure. The NPDES... the case of any CAFO using an open surface manure storage structure for which the Director establishes...

Nondestructive optical testing of the materials surface structure based on liquid crystals

NASA Astrophysics Data System (ADS)

Tomilin, M. G.; Stafeev, S. K.

2011-08-01

Thin layers of nematic liquid crystals (NLCs) may be used as recording media for visualizing structural and microrelief defects, distribution of low power physical fields and modifications of the surface. NLCs are more sensitive in comparison with cholesteric and smectic LCs having super molecular structures. The detecting properties of NLCs are based on local layers deformation, induced by surface fields and observed in polarizing microscope. The structural surface defects or physical field's distribution are dramatically change the distribution of surface tension. Surface defects recording becomes possible if NLC deformed structure is illuminated in transparent or reflective modes and observed in optical polarizing microscope and appearing image is compared with background structure. In this case one observes not the real defect but the local deformation in NLCs. The theory was developed to find out the real size of defects. The resolution of NLC layer is more than 2000 lines/mm. The fields of NLC application are solid crystals symmetry, minerals, metals, semiconductors, polymers and glasses structure inhomogeneities and optical coatings defects detecting. The efficiency of NLC method in biophotonics is illustrated by objective detecting cancer tissues character and visualizing the interaction traces of grippe viruses with antibodies. NLCs may detect solvent components structure in tea, wine and perfume giving unique information of their structure. It presents diagnostic information alternative to dyes and fluorescence methods. For the first time the structures of some juices and beverages are visualized to illustrate the unique possibilities of NLCs.

From voxel to curvature

NASA Astrophysics Data System (ADS)

Monga, Olivier; Ayache, Nicholas; Sander, Peter T.

1991-09-01

Modern medical image techniques, such as magnetic resonance image (MRI) or x-ray computed tomography provide three dimensional images of internal structures of the body, usually by means of a stack of tomographic images. The first stage in the automatic analysis of such data is 3-D edge detection1,2 which provides points corresponding to the boundaries of the surfaces forming the 3-D structure. The next stage is to characterize the local geometry of these surfaces in order to extract points or lines on which registration and/or tracking procedures can rely.3,4,5,6 This paper presents a pipeline of processes which define a hierarchical description of the second order differential characteristics of the surfaces. The focus is on the theoretical coherence of these levels of representation. Using uncertainty, a link is established between the edge detection and the local surface approximation by addressing the uncertainties inherent to edge detection in 2-D or 3-D images; and how to incorporate these uncertainties into the computation of local geometric models. In particular, calculate the uncertainty of edge location, direction, and magnitude for the 3-D Deriche operator is calculated.1,2 Statistical results are then used as a solid theoretical foundation on which to base subsequent computations, such as the determination of local surface curvature using local geometric models for surface segmentation. From the local fitting, for each edge point the mean and Gaussian curvature, principal curvatures and directions, curvature singularities, lines of curvature singularities, and covariance matrices defining the uncertainties are calculated. Experimental results for real data using two 3-D scanner images of the same organ taken at different positions demonstrate the stability of the mean and Gaussian curvatures. Experimental results for real data showing the determination of local curvature extremes of surfaces extracted from MR images are presented.

[Can the local energy minimization refine the PDB structures of different resolution universally?].

PubMed

Godzi, M G; Gromova, A P; Oferkin, I V; Mironov, P V

2009-01-01

The local energy minimization was statistically validated as the refinement strategy for PDB structure pairs of different resolution. Thirteen pairs of structures with the only difference in resolution were extracted from PDB, and the structures of 11 identical proteins obtained by different X-ray diffraction techniques were represented. The distribution of RMSD value was calculated for these pairs before and after the local energy minimization of each structure. The MMFF94 field was used for energy calculations, and the quasi-Newton method was used for local energy minimization. By comparison of these two RMSD distributions, the local energy minimization was proved to statistically increase the structural differences in pairs so that it cannot be used for refinement purposes. To explore the prospects of complex refinement strategies based on energy minimization, randomized structures were obtained by moving the initial PDB structures as far as the minimized structures had been moved in a multidimensional space of atomic coordinates. For these randomized structures, the RMSD distribution was calculated and compared with that for minimized structures. The significant differences in their mean values proved the energy surface of the protein to have only few minima near the conformations of different resolution obtained by X-ray diffraction for PDB. Some other results obtained by exploring the energy surface near these conformations are also presented. These results are expected to be very useful for the development of new protein refinement strategies based on energy minimization.

Experimental investigation of localized disturbances in the straight wing boundary layer, generated by finite surface vibrations

NASA Astrophysics Data System (ADS)

Kozlov, V. V.; Katasonov, M. M.; Pavlenko, A. M.

2017-10-01

Downstream development of artificial disturbances were investigated experimentally using hot-wire constant temperature anemometry. It is shown that vibrations with high-amplitude of a three-dimensional surface lead to formation of two types of perturbations in the straight wing boundary layer: streamwise oriented localized structures and wave packets. The amplitude of streamwise structure is decay downstream. The wave packets amplitude grows in adverse pressure gradient area. The flow separation is exponentially intensified of the wave packet amplitude.

A semi-structured MODFLOW-USG model to evaluate local water sources to wells for decision support

USGS Publications Warehouse

Feinstein, Daniel T.; Fienen, Michael N.; Reeves, Howard W.; Langevin, Christian D.

2016-01-01

In order to better represent the configuration of the stream network and simulate local groundwater-surface water interactions, a version of MODFLOW with refined spacing in the topmost layer was applied to a Lake Michigan Basin (LMB) regional groundwater-flow model developed by the U.S. Geological. Regional MODFLOW models commonly use coarse grids over large areas; this coarse spacing precludes model application to local management issues (e.g., surface-water depletion by wells) without recourse to labor-intensive inset models. Implementation of an unstructured formulation within the MODFLOW framework (MODFLOW-USG) allows application of regional models to address local problems. A “semi-structured” approach (uniform lateral spacing within layers, different lateral spacing among layers) was tested using the LMB regional model. The parent 20-layer model with uniform 5000-foot (1524-m) lateral spacing was converted to 4 layers with 500-foot (152-m) spacing in the top glacial (Quaternary) layer, where surface water features are located, overlying coarser resolution layers representing deeper deposits. This semi-structured version of the LMB model reproduces regional flow conditions, whereas the finer resolution in the top layer improves the accuracy of the simulated response of surface water to shallow wells. One application of the semi-structured LMB model is to provide statistical measures of the correlation between modeled inputs and the simulated amount of water that wells derive from local surface water. The relations identified in this paper serve as the basis for metamodels to predict (with uncertainty) surface-water depletion in response to shallow pumping within and potentially beyond the modeled area, see Fienen et al. (2015a).

Local Fine Structural Insight into Mechanism of Electrochemical Passivation of Titanium.

PubMed

Wang, Lu; Yu, Hongying; Wang, Ke; Xu, Haisong; Wang, Shaoyang; Sun, Dongbai

2016-07-20

Electrochemically formed passive film on titanium in 1.0 M H2SO4 solution and its thickness, composition, chemical state, and local fine structure are examined by Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), and X-ray absorption fine structure. AES analysis reveals that the thickness and composition of oxide film are proportional to the reciprocal of current density in potentiodynamic polarization. XPS depth profiles of the chemical states of titanium exhibit the coexistence of various valences cations in the surface. Quantitative X-ray absorption near edge structure analysis of the local electronic structure of the topmost surface (∼5.0 nm) shows that the ratio of [TiO2]/[Ti2O3] is consistent with that of passivation/dissolution of electrochemical activity. Theoretical calculation and analysis of extended X-ray absorption fine structure spectra at Ti K-edge indicate that both the structures of passivation and dissolution are distorted caused by the appearance of two different sites of Ti-O and Ti-Ti. And the bound water in the topmost surface plays a vital role in structural disorder confirmed by XPS. Overall, the increase of average Ti-O coordination causes the electrochemical passivation, and the dissolution is due to the decrease of average Ti-Ti coordination. The structural variations of passivation in coordination number and interatomic distance are in good agreement with the prediction of point defect model.

In situ KPFM imaging of local photovoltaic characteristics of structured organic photovoltaic devices.

PubMed

Watanabe, Satoshi; Fukuchi, Yasumasa; Fukasawa, Masako; Sassa, Takafumi; Kimoto, Atsushi; Tajima, Yusuke; Uchiyama, Masanobu; Yamashita, Takashi; Matsumoto, Mutsuyoshi; Aoyama, Tetsuya

2014-02-12

Here, we discuss the local photovoltaic characteristics of a structured bulk heterojunction, organic photovoltaic devices fabricated with a liquid carbazole, and a fullerene derivative based on analysis by scanning kelvin probe force microscopy (KPFM). Periodic photopolymerization induced by an interference pattern from two laser beams formed surface relief gratings (SRG) in the structured films. The surface potential distribution in the SRGs indicates the formation of donor and acceptor spatial distribution. Under illumination, the surface potential reversibly changed because of the generation of fullerene anions and hole transport from the films to substrates, which indicates that we successfully imaged the local photovoltaic characteristics of the structured photovoltaic devices. Using atomic force microscopy, we confirmed the formation of the SRG because of the material migration to the photopolymerized region of the films, which was induced by light exposure through photomasks. The structuring technique allows for the direct fabrication and the control of donor and acceptor spatial distribution in organic photonic and electronic devices with minimized material consumption. This in situ KPFM technique is indispensable to the fabrication of nanoscale electron donor and electron acceptor spatial distribution in the devices.

Controlling surface-plasmon-polaritons launching with hot spot cylindrical waves in a metallic slit structure.

PubMed

Yao, Wenjie; Sun, Chengwei; Gong, Qihuang; Chen, Jianjun

2016-09-23

Plasmonic nanostructures, which are used to generate surface plasmon polaritons (SPPs), always involve sharp corners where the charges can accumulate. This can result in strong localized electromagnetic fields at the metallic corners, forming the hot spots. The influence of the hot spots on the propagating SPPs are investigated theoretically and experimentally in a metallic slit structure. It is found that the electromagnetic fields radiated from the hot spots, termed as the hot spot cylindrical wave (HSCW), can greatly manipulate the SPP launching in the slit structure. The physical mechanism behind the manipulation of the SPP launching with the HSCW is explicated by a semi-analytic model. By using the HSCW, unidirectional SPP launching is experimentally realized in an ultra-small metallic step-slit structure. The HSCW bridges the localized surface plasmons and the propagating surface plasmons in an integrated platform and thus may pave a new route to the design of plasmonic devices and circuits.

Simulation of light in-coupling through an aperture probe to investigate light propagation in a thin layer for opto-electronic application

NASA Astrophysics Data System (ADS)

Ermes, Markus; Lehnen, Stephan; Cao, Zhao; Bittkau, Karsten; Carius, Reinhard

2015-06-01

In thin optoelectronic devices, like organic light emitting diodes (OLED) or thin-film solar cells (TFSC), light propagation, which is initiated by a local point source, is of particular importance. In OLEDs, light is generated in the layer by the luminescence of single molecules, whereas in TFSCs, light is coupled into the devices by scattering at small surface features. In both applications, light propagation within the active layers has a significant impact on the optical device performance. Scanning near-field optical microscopy (SNOM) using aperture probes is a powerful tool to investigate this propagation with a high spatial resolution. Dual-probe SNOM allows simulating the local light generation by an illumination probe as well as the detection of the light propagated through the layer. In our work, we focus on the light propagation in thin silicon films as used in thin-film silicon solar cells. We investigate the light-in-coupling from an illuminating probe via rigorous solution of Maxwell's equations using a Finite-Difference Time-Domain approach, especially to gain insight into the light distribution inside a thin layer, which is not accessible in the experiment. The structures investigated include at and structured surfaces with varying illumination positions and wavelengths. From the performed simulations, we define a "spatial sensitivity" which is characteristic for the local structure and illumination position. This quantity can help to identify structures which are beneficial as well as detrimental to absorption inside the investigated layer. We find a strong dependence of the spatial sensitivity on the surface structure as well as both the absorption coefficient and the probe position. Furthermore, we investigate inhomogeneity in local light propagation resulting from different surface structures and illumination positions.

Effect of nanoscale flows on the surface structure of nanoporous catalysts.

PubMed

Montemore, Matthew M; Montessori, Andrea; Succi, Sauro; Barroo, Cédric; Falcucci, Giacomo; Bell, David C; Kaxiras, Efthimios

2017-06-07

The surface structure and composition of a multi-component catalyst are critical factors in determining its catalytic performance. The surface composition can depend on the local pressure of the reacting species, leading to the possibility that the flow through a nanoporous catalyst can affect its structure and reactivity. Here, we explore this possibility for oxidation reactions on nanoporous gold, an AgAu bimetallic catalyst. We use microscopy and digital reconstruction to obtain the morphology of a two-dimensional slice of a nanoporous gold sample. Using lattice Boltzmann fluid dynamics simulations along with thermodynamic models based on first-principles total-energy calculations, we show that some sections of this sample have low local O 2 partial pressures when exposed to reaction conditions, which leads to a pure Au surface in these regions, instead of the active bimetallic AgAu phase. We also explore the effect of temperature on the surface structure and find that moderate temperatures (≈300-450 K) should result in the highest intrinsic catalytic performance, in apparent agreement with experimental results.

The Sensitivity of Large-Eddy Simulation to Local and Nonlocal Drag Coefficients at the Lower Boundary

NASA Technical Reports Server (NTRS)

Schowalter, D. G.; DeCroix, D. S.; Lin, Y. L.; Arya, S. P.; Kaplan, M. L.

1996-01-01

It was found that the homogeneity of the surface drag coefficient plays an important role in the large scale structure of turbulence in large-eddy simulation of the convective atmospheric boundary layer. Particularly when a ground surface temperature was specified, large horizontal anisotropies occurred when the drag coefficient depended upon local velocities and heat fluxes. This was due to the formation of streamwise roll structures in the boundary layer. In reality, these structures have been found to form when shear is approximately balanced by buoyancy. The present cases, however, were highly convective. The formation was caused by particularly low values of the drag coefficient at the entrance to thermal plume structures.

A survey of surface structures and subsurface developments for lunar bases

NASA Technical Reports Server (NTRS)

Hypes, Warren D.; Wright, Robert L.

1990-01-01

Concepts proposed for lunar-base structures and shelters include those fabricated on earth, fabricated locally using lunar materials, and developed from subsurface features. Early bases may rely on evolutionary growth using Space Station modules and nodes covered with regolith for protection against thermal and radiative stresses. Expandable/inflatable shelters used alone on the surface or in conjunction with subselene (beneath the lunar surface) features and spent portions of the Space Shuttle's fuel tanks offer early alternatives. More mature lunar bases may need larger volumes provided by erectable buildings, hybrid inflatable/rigid spheres, modular concrete buildings using locally derived cement, or larger subselene developments.

Fundamental role of arsenic flux in nanohole formation by Ga droplet etching on GaAs(001)

PubMed Central

2014-01-01

Nanoholes with a depth in the range of tens of nanometers can be formed on GaAs(001) surfaces at a temperature of 500°C by local etching after Ga droplet formation. In this work, we demonstrate that the local etching or nanodrilling process starts when the Ga droplets are exposed to arsenic. The essential role of arsenic in nanohole formation is demonstrated sequentially, from the initial Ga droplets to the final stage consisting of nanoholes surrounded by ringlike structures at the surface and Ga droplets consumed. The kinetics of local etching depends on the arsenic flux intensity, while the ringlike structures are basically the same as those formed underneath the droplets in the absence of arsenic. These structures show motifs with well-defined crystalline facets that correspond to those expected from surface energy minimization. These experimental results are qualitatively analyzed for a better understanding of the nanohole formation underlying processes. PMID:24994962

Surface growth kinematics via local curve evolution.

PubMed

Moulton, Derek E; Goriely, Alain

2014-01-01

A mathematical framework is developed to model the kinematics of surface growth for objects that can be generated by evolving a curve in space, such as seashells and horns. Growth is dictated by a growth velocity vector field defined at every point on a generating curve. A local orthonormal basis is attached to each point of the generating curve and the velocity field is given in terms of the local coordinate directions, leading to a fully local and elegant mathematical structure. Several examples of increasing complexity are provided, and we demonstrate how biologically relevant structures such as logarithmic shells and horns emerge as analytical solutions of the kinematics equations with a small number of parameters that can be linked to the underlying growth process. Direct access to cell tracks and local orientation enables for connections to be made to the underlying growth process.

Local conductance: A means to extract polarization and depolarizing fields near domain walls in ferroelectrics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Douglas, A. M.; Kumar, A.; Gregg, J. M.

Conducting atomic force microscopy images of bulk semiconducting BaTiO{sub 3} surfaces show clear stripe domain contrast. High local conductance correlates with strong out-of-plane polarization (mapped independently using piezoresponse force microscopy), and current-voltage characteristics are consistent with dipole-induced alterations in Schottky barriers at the metallic tip-ferroelectric interface. Indeed, analyzing current-voltage data in terms of established Schottky barrier models allows relative variations in the surface polarization, and hence the local domain structure, to be determined. Fitting also reveals the signature of surface-related depolarizing fields concentrated near domain walls. Domain information obtained from mapping local conductance appears to be more surface-sensitive than thatmore » from piezoresponse force microscopy. In the right materials systems, local current mapping could therefore represent a useful complementary technique for evaluating polarization and local electric fields with nanoscale resolution.« less

Localization through surface folding in solid foams under compression.

PubMed

Reis, P M; Corson, F; Boudaoud, A; Roman, B

2009-07-24

We report a combined experimental and theoretical study of the compression of a solid foam coated with a thin elastic film. Past a critical compression threshold, a pattern of localized folds emerges with a characteristic size that is imposed by an instability of the thin surface film. We perform optical surface measurements of the statistical properties of these localization zones and find that they are characterized by robust exponential tails in the strain distributions. Following a hybrid continuum and statistical approach, we develop a theory that accurately describes the nucleation and length scale of these structures and predicts the characteristic strains associated with the localized regions.

Controlling the state of polarization via optical nanoantenna feeding with surface plasmon polaritons

NASA Astrophysics Data System (ADS)

Xie, Yu-Bo; Liu, Zheng-Yang; Wang, Qian-Jin; Sun, Guang-Hou; Zhang, Xue-Jin; Zhu, Yong-Yuan

2016-03-01

Optical nanoantennas, usually referring to metal structures with localized surface plasmon resonance, could efficiently convert confined optical energy to free-space light, and vice versa. But it is difficult to manipulate the confined visible light energy for its nanoscale spatial extent. Here, a simple method is proposed to solve this problem by controlling surface plasmon polaritons to indirectly manipulate the localized plasmons. As a proof of principle, we demonstrate an optical rotation device which is a grating with central circular polarization optical nanoantenna. It realized the arbitrary optical rotation of linear polarized light by controlling the retard of dual surface plasmon polaritons sources from both side grating structures. Furthermore, we use a two-parameter theoretical model to explain the experimental results.

Laser surface structuring of AZ31 Mg alloy for controlled wettability.

PubMed

Gökhan Demir, Ali; Furlan, Valentina; Lecis, Nora; Previtali, Barbara

2014-06-01

Structured surfaces exhibit functional properties that can enhance the performance of a bioimplant in terms of biocompatibility, adhesion, or corrosion behavior. In order to tailor the surface property, chemical and physical methods can be used in a sequence of many steps. On the other hand, laser surface processing can provide a single step solution to achieve the designated surface function with the use of simpler equipment and high repeatability. This work provides the details on the surface structuring of AZ31, a biocompatible and biodegradable Mg alloy, by a single-step laser surface structuring based on remelting. The surfaces are characterized in terms of topography, chemistry, and physical integrity, as well as the effective change in the surface wetting behavior is demonstrated. The results imply a great potential in local or complete surface structuring of medical implants for functionalization by the flexible positioning of the laser beam.

Surface layer protein characterization by small angle x-ray scattering and a fractal mean force concept: from protein structure to nanodisk assemblies.

PubMed

Horejs, Christine; Pum, Dietmar; Sleytr, Uwe B; Peterlik, Herwig; Jungbauer, Alois; Tscheliessnig, Rupert

2010-11-07

Surface layers (S-layers) are the most commonly observed cell surface structure of prokaryotic organisms. They are made up of proteins that spontaneously self-assemble into functional crystalline lattices in solution, on various solid surfaces, and interfaces. While classical experimental techniques failed to recover a complete structural model of an unmodified S-layer protein, small angle x-ray scattering (SAXS) provides an opportunity to study the structure of S-layer monomers in solution and of self-assembled two-dimensional sheets. For the protein under investigation we recently suggested an atomistic structural model by the use of molecular dynamics simulations. This structural model is now refined on the basis of SAXS data together with a fractal assembly approach. Here we show that a nondiluted critical system of proteins, which crystallize into monomolecular structures, might be analyzed by SAXS if protein-protein interactions are taken into account by relating a fractal local density distribution to a fractal local mean potential, which has to fulfill the Poisson equation. The present work demonstrates an important step into the elucidation of the structure of S-layers and offers a tool to analyze the structure of self-assembling systems in solution by means of SAXS and computer simulations.

Surface layer protein characterization by small angle x-ray scattering and a fractal mean force concept: From protein structure to nanodisk assemblies

NASA Astrophysics Data System (ADS)

Horejs, Christine; Pum, Dietmar; Sleytr, Uwe B.; Peterlik, Herwig; Jungbauer, Alois; Tscheliessnig, Rupert

2010-11-01

Surface layers (S-layers) are the most commonly observed cell surface structure of prokaryotic organisms. They are made up of proteins that spontaneously self-assemble into functional crystalline lattices in solution, on various solid surfaces, and interfaces. While classical experimental techniques failed to recover a complete structural model of an unmodified S-layer protein, small angle x-ray scattering (SAXS) provides an opportunity to study the structure of S-layer monomers in solution and of self-assembled two-dimensional sheets. For the protein under investigation we recently suggested an atomistic structural model by the use of molecular dynamics simulations. This structural model is now refined on the basis of SAXS data together with a fractal assembly approach. Here we show that a nondiluted critical system of proteins, which crystallize into monomolecular structures, might be analyzed by SAXS if protein-protein interactions are taken into account by relating a fractal local density distribution to a fractal local mean potential, which has to fulfill the Poisson equation. The present work demonstrates an important step into the elucidation of the structure of S-layers and offers a tool to analyze the structure of self-assembling systems in solution by means of SAXS and computer simulations.

Determination of the structures of small gold clusters on stepped magnesia by density functional calculations.

PubMed

Damianos, Konstantina; Ferrando, Riccardo

2012-02-21

The structural modifications of small supported gold clusters caused by realistic surface defects (steps) in the MgO(001) support are investigated by computational methods. The most stable gold cluster structures on a stepped MgO(001) surface are searched for in the size range up to 24 Au atoms, and locally optimized by density-functional calculations. Several structural motifs are found within energy differences of 1 eV: inclined leaflets, arched leaflets, pyramidal hollow cages and compact structures. We show that the interaction with the step clearly modifies the structures with respect to adsorption on the flat defect-free surface. We find that leaflet structures clearly dominate for smaller sizes. These leaflets are either inclined and quasi-horizontal, or arched, at variance with the case of the flat surface in which vertical leaflets prevail. With increasing cluster size pyramidal hollow cages begin to compete against leaflet structures. Cage structures become more and more favourable as size increases. The only exception is size 20, at which the tetrahedron is found as the most stable isomer. This tetrahedron is however quite distorted. The comparison of two different exchange-correlation functionals (Perdew-Burke-Ernzerhof and local density approximation) show the same qualitative trends. This journal is © The Royal Society of Chemistry 2012

Surface layer protein characterization by small angle x-ray scattering and a fractal mean force concept: From protein structure to nanodisk assemblies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Horejs, Christine; Pum, Dietmar; Sleytr, Uwe B.

2010-11-07

Surface layers (S-layers) are the most commonly observed cell surface structure of prokaryotic organisms. They are made up of proteins that spontaneously self-assemble into functional crystalline lattices in solution, on various solid surfaces, and interfaces. While classical experimental techniques failed to recover a complete structural model of an unmodified S-layer protein, small angle x-ray scattering (SAXS) provides an opportunity to study the structure of S-layer monomers in solution and of self-assembled two-dimensional sheets. For the protein under investigation we recently suggested an atomistic structural model by the use of molecular dynamics simulations. This structural model is now refined on themore » basis of SAXS data together with a fractal assembly approach. Here we show that a nondiluted critical system of proteins, which crystallize into monomolecular structures, might be analyzed by SAXS if protein-protein interactions are taken into account by relating a fractal local density distribution to a fractal local mean potential, which has to fulfill the Poisson equation. The present work demonstrates an important step into the elucidation of the structure of S-layers and offers a tool to analyze the structure of self-assembling systems in solution by means of SAXS and computer simulations.« less

Heterogeneous structure and surface tension effects on mechanical response in pulmonary acinus: A finite element analysis.

PubMed

Koshiyama, Kenichiro; Nishimoto, Keisuke; Ii, Satoshi; Sera, Toshihiro; Wada, Shigeo

2018-01-20

The pulmonary acinus is a dead-end microstructure that consists of ducts and alveoli. High-resolution micro-CT imaging has recently provided detailed anatomical information of a complete in vivo acinus, but relating its mechanical response with its detailed acinar structure remains challenging. This study aimed to investigate the mechanical response of acinar tissue in a whole acinus for static inflation using computational approaches. We performed finite element analysis of a whole acinus for static inflation. The acinar structure model was generated based on micro-CT images of an intact acinus. A continuum mechanics model of the lung parenchyma was used for acinar tissue material model, and surface tension effects were explicitly included. An anisotropic mechanical field analysis based on a stretch tensor was combined with a curvature-based local structure analysis. The airspace of the acinus exhibited nonspherical deformation as a result of the anisotropic deformation of acinar tissue. A strain hotspot occurred at the ridge-shaped region caused by a rod-like deformation of acinar tissue on the ridge. The local structure becomes bowl-shaped for inflation and, without surface tension effects, the surface of the bowl-shaped region primarily experiences isotropic deformation. Surface tension effects suppressed the increase in airspace volume and inner surface area, while facilitating anisotropic deformation on the alveolar surface. In the lungs, the heterogeneous acinar structure and surface tension induce anisotropic deformation at the acinar and alveolar scales. Further research is needed on structural variation of acini, inter-acini connectivity, or dynamic behavior to understand multiscale lung mechanics. Copyright © 2018 Elsevier Ltd. All rights reserved.

Surface dynamics and mechanics in liquid crystal polymer coatings

NASA Astrophysics Data System (ADS)

Liu, Danqing; Broer, Dirk J.

2015-03-01

Based on liquid crystal networks we developed `smart' coatings with responsive surface topographies. Either by prepatterning or by the formation of self-organized structures they can be switched on and off in a pre-designed manner. Here we provide an overview of our methods to generate coatings that form surface structures upon the actuation by light. The coating oscillates between a flat surface and a surface with pre-designed 3D micro-patterns by modulating a light source. With recent developments in solid state lighting, light is an attractive trigger medium as it can be integrated in a device for local control or can be used remotely for flood or localized exposure. The basic principle of formation of surface topographies is based on the change of molecular organization in ordered liquid crystal polymer networks. The change in order leads to anisotropic dimensional changes with contraction along the director and expansion to the two perpendicular directions and an increase in volume by the formation of free volume. These two effects work in concert to provide local expansion and contraction in the coating steered by the local direction of molecular orientation. The surface deformation, expressed as the height difference between the activated regions and the non-activated regions divided by the initial film thickness, is of the order of 20%. Switching occurs immediately when the light is switched `on' and `off' and takes several tens of seconds.

Scaled multisensor inspection of extended surfaces for industrial quality control

NASA Astrophysics Data System (ADS)

Kayser, Daniel; Bothe, Thorsten; Osten, Wolfgang

2002-06-01

Reliable real-time surface inspection of extended surfaces with high resolution is needed in several industrial applications. With respect to an efficient application to extended technical components such as aircraft or automotive parts, the inspection system has to perform a robust measurement with a ratio of less then 10-6 between depth resolution and lateral extension. This ratio is at least one order beyond the solutions that are offered by existing technologies. The concept of scaled topometry consists of arranging different optical measurement techniques with overlapping ranges of resolution systematically in order to receive characteristic surface information with the required accuracy. In such a surface inspection system, an active algorithm combines measurements on several scales of resolution and distinguishes between local fault indicating structures with different extensions and global geometric properties. The first part of this active algorithm finds indications of critical surface areas in the data of every measurement and separates them into different categories. The second part analyses the detected structures in the data with respect to their resolution and decides whether a further local measurement with a higher resolution has to be performed. The third part positions the sensors and starts the refined measurements. The fourth part finally integrates the measured local data set into the overall data mesh. We have constructed a laboratory setup capable of measuring surfaces with extensions up to 1500mm x 1000mm x 500mm (in x-, y- and z-direction respectively). Using this measurement system we will be able to separate the fault indicating structures on the surface from the global shape and to classify the detected structures according to their extensions and characteristic shapes simultaneously. The level of fault detection probability will be applicable by input parameter control.

Investigation of laser-fired point contacts on KOH structured laser-crystallized silicon by conductive atomic force microscopy

NASA Astrophysics Data System (ADS)

Gref, Orman; Weizman, Moshe; Rhein, Holger; Gabriel, Onno; Gernert, Ulrich; Schlatmann, Rutger; Boit, Christian; Friedrich, Felice

2016-06-01

A conductive atomic force microscope is used to study the local topography and conductivity of laser-fired aluminum contacts on KOH-structured multicrystalline silicon surfaces. A significant increase in conductivity is observed in the laser-affected area. The area size and spatial uniformity of this enhanced conductivity depends on the laser energy fluence. The laser-affected area shows three ring-shaped regimes of different conductance depending on the local aluminum and oxygen concentration. Finally, it was found that the topographic surface structure determined by the silicon grain orientation does not significantly affect the laser-firing process.

Spectroscopic studies of nanomaterials with a liquid-helium-free high-stability cryogenic scanning tunneling microscope

NASA Astrophysics Data System (ADS)

Kislitsyn, Dmitry Anatolevich

This dissertation presents results of a project bringing Scanning Tunneling Microscope (STM) into a regime of unlimited operational time at cryogenic conditions. Freedom from liquid helium consumption was achieved and technical characteristics of the instrument are reported, including record low noise for a scanning probe instrument coupled to a close-cycle cryostat, which allows for atomically resolved imaging, and record low thermal drift. Subsequent studies showed that the new STM opened new prospects in nanoscience research by enabling Scanning Tunneling Spectroscopic (STS) spatial mapping to reveal details of the electronic structure in real space for molecules and low-dimensional nanomaterials, for which this depth of investigation was previously prohibitively expensive. Quantum-confined electronic states were studied in single-walled carbon nanotubes (SWCNTs) deposited on the Au(111) surface. Localization on the nanometer-scale was discovered to produce a local vibronic manifold resulting from the localization-enhanced electron-vibrational coupling. STS showed the vibrational overtones, identified as D-band Kekule vibrational modes and K-point transverse out-of plane phonons. This study experimentally connected the properties of well-defined localized electronic states to the properties of associated vibronic states. Electronic structures of alkyl-substituted oligothiophenes with different backbone lengths were studied and correlated with torsional conformations assumed on the Au(111) surface. The molecules adopted distinct planar conformations with alkyl ligands forming cis- or trans-mutual orientations and at higher coverage self-assembled into ordered structures, binding to each other via interdigitated alkyl ligands. STS maps visualized, in real space, particle-in-a-box-like molecular orbitals. Shorter quaterthiophenes have substantially varying orbital energies because of local variations in surface reactivity. Different conformers of longer oligothiophenes with significant geometrical distortions of the oligothiophene backbones surprisingly exhibited similar electronic structures, indicating insensitivity of interaction with the surface to molecular conformation. Electronic states for annealed ligand-free lead sulfide nanocrystals were investigated, as well as hydrogen-passivated silicon nanocrystals, supported on the Au(111) surface. Delocalized quantum-confined states and localized defect-related states were identified, for the first time, via STS spatial mapping. Physical mechanisms, involving surface reconstruction or single-atom defects, were proposed for surface state formation to explain the observed spatial behavior of the electronic density of states. This dissertation includes previously published co-authored material.

Electron solvation and localization at interfaces

NASA Astrophysics Data System (ADS)

Harris, Charles B.; Szymanski, Paul; Garrett-Roe, Sean; Miller, Andre D.; Gaffney, Kelly J.; Liu, Simon H.; Bezel, Ilya

2003-12-01

Two-photon photoemission of thiolate/Ag(111), nitrile/Ag(111), and alcohol/Ag(111) interfaces elucidates electron solvation and localization in two dimensions. For low coverages of thiolates on Ag(111), the occupied (HOMO) and unoccupied (LUMO) electronic states of the sulfer-silver bond are localized due to the lattice gas structure of the adsorbate. As the coverage saturates and the adsorbate-adsorbate nearest neighbor distance decreases, the HOMO and LUMO delocalize across many adsorbate molecules. Alcohol- and nitrile-covered Ag(111) surfaces solvate excess image potential state (IPS) electrons. In the case of alcohol-covered surfaces, this solvation is due to a shift in the local workfunction of the surface. For two-monolayer coverages of nitriles/Ag(111), localization accompanies solvation of the IPS. The size of the localized electron can be estimated by Fourier transformation of the wavefunction from momentum- to position-space. The IPS electron localizes to 15 +/- 4 angstroms full-width at half maximum in the plane of the surface, i.e., to a single lattice site.

Relationships between substrate, surface characteristics, and vegetation in an initial ecosystem

NASA Astrophysics Data System (ADS)

Biber, P.; Seifert, S.; Zaplata, M. K.; Schaaf, W.; Pretzsch, H.; Fischer, A.

2013-12-01

We investigated surface and vegetation dynamics in the artificial initial ecosystem "Chicken Creek" (Lusatia, Germany) in the years 2006-2011 across a wide spectrum of empirical data. We scrutinized three overarching hypotheses concerning (1) the relations between initial geomorphological and substrate characteristics with surface structure and terrain properties, (2) the effects of the latter on the occurrence of grouped plant species, and (3) vegetation density effects on terrain surface change. Our data comprise and conflate annual vegetation monitoring results, biennial terrestrial laser scans (starting in 2008), annual groundwater levels, and initially measured soil characteristics. The empirical evidence mostly confirms the hypotheses, revealing statistically significant relations for several goal variables: (1) the surface structure properties, local rill density, local relief energy and terrain surface height change; (2) the cover of different plant groups (annual, herbaceous, grass-like, woody, Fabaceae), and local vegetation height; and (3) terrain surface height change showed significant time-dependent relations with a variable that proxies local plant biomass. Additionally, period specific effects (like a calendar-year optimum effect for the occurrence of Fabaceae) were proven. Further and beyond the hypotheses, our findings on the spatiotemporal dynamics during the system's early development grasp processes which generally mark the transition from a geo-hydro-system towards a bio-geo-hydro system (weakening geomorphology effects on substrate surface dynamics, while vegetation effects intensify with time), where pure geomorphology or substrate feedbacks are changing into vegetation-substrate feedback processes.

Localized variations in electronic structure of AlGaN/GaN heterostructures grown by molecular-beam epitaxy

NASA Astrophysics Data System (ADS)

Smith, K. V.; Yu, E. T.; Elsass, C. R.; Heying, B.; Speck, J. S.

2001-10-01

Local electronic properties in a molecular-beam-epitaxy-grown AlxGa1-xN/GaN heterostructure field-effect transistor epitaxial layer structure are probed using depth-resolved scanning capacitance microscopy. Theoretical analysis of contrast observed in scanning capacitance images acquired over a range of bias voltages is used to assess the possible structural origins of local inhomogeneities in electronic structure, which are shown to be concentrated in areas where Ga droplets had formed on the surface during growth. Within these regions, there are significant variations in the local electronic structure that are attributed to variations in both AlxGa1-xN layer thickness and Al composition. Increased charge trapping is also observed in these regions.

Changes in local surface structure and Sr depletion in Fe-implanted SrTiO3 (001)

NASA Astrophysics Data System (ADS)

Lobacheva, O.; Yiu, Y. M.; Chen, N.; Sham, T. K.; Goncharova, L. V.

2017-01-01

Local surface structure of single crystal strontium titanate SrTiO3 (001) samples implanted with Fe in the range of concentrations between 2 × 1014 to 2 × 1016 Fe/cm2 at 30 keV has been investigated. In order to facilitate Fe substitution (doping), implanted samples were annealed in oxygen at 350 °C. Sr depletion was observed from the near-surface layers impacted by the ion-implantation process, as revealed by Rutherford Backscattering Spectrometry (RBS), X-ray photoelectron spectroscopy (XPS), X-ray Absorption Near Edge Spectroscopy (XANES), and Atomic Force Microscopy (AFM). Hydrocarbon contaminations on the surface may contribute to the mechanisms of Sr depletion, which have important implications for Sr(Ti1-xFex)O3-δ materials in gas sensing applications.

TiO 2 nanotube arrays for photocatalysis: Effects of crystallinity, local order, and electronic structure

DOE PAGES

Liu, Jing; Hosseinpour, Pegah M.; Luo, Si; ...

2014-11-19

To furnish insight into correlations of electronic and local structure and photoactivity, arrays of short and long TiO₂ nanotubes were synthesized by electrochemical anodization of Ti foil, followed by thermal treatment in O₂ (oxidizing), Ar (inert), and H₂ (reducing) environments. The physical and electronic structures of these nanotubes were probed with x-ray diffraction, scanning electron microscopy, and synchrotron-based x-ray absorption spectroscopy, and correlated with their photocatalytic properties. The photocatalytic activity of the nanotubes was evaluated by monitoring the degradation of methyl orange under UV-VIS light irradiation. Results show that upon annealing at 350 °C all as-anodized amorphous TiO₂ nanotube samplesmore » partially transform to the anatase structure, with variations in the degree of crystallinity and in the concentration of local defects near the nanotubes' surface (~5 nm) depending on the annealing conditions. Degradation of methyl orange was not detectable for the as-anodized TiO₂ nanotubes regardless of their length. The annealed long nanotubes demonstrated detectable catalytic activity, which was more significant with the H₂-annealed nanotubes than with the Ar- and O₂-annealed nanotube samples. This enhanced photocatalytic response of the H₂-annealed long nanotubes relative to the other samples is positively correlated with the presence of a larger concentration of lattice defects (such as Ti 3+ and anticipated oxygen vacancies) and a slightly lower degree of crystallinity near the nanotube surface. These physical and electronic structural attributes impact the efficacy of visible light absorption; moreover, the increased concentration of surface defects is postulated to promote the generation of hydroxyl radicals and thus accelerate the photodegradation of the methyl orange. The information obtained from this study provides unique insight into the role of the near-surface electronic and defect structure, crystal structure, and the local chemical environment on the photocatalytic activity and may be employed for tailoring the materials' properties for photocatalysis and other energy-related applications.« less

An intelligent stand-alone ultrasonic device for monitoring local structural damage: implementation and preliminary experiments

NASA Astrophysics Data System (ADS)

Pertsch, Alexander; Kim, Jin-Yeon; Wang, Yang; Jacobs, Laurence J.

2011-01-01

Continuous structural health monitoring has the potential to significantly improve the safety management of aged, in-service civil structures. In particular, monitoring of local damage growth at hot-spot areas can help to prevent disastrous structural failures. Although ultrasonic nondestructive evaluation (NDE) has proved to be effective in monitoring local damage growth, conventional equipment and devices are usually bulky and only suitable for scheduled human inspections. The objective of this research is to harness the latest developments in embedded hardware and wireless communication for developing a stand-alone, compact ultrasonic device. The device is directed at the continuous structural health monitoring of civil structures. Relying on battery power, the device possesses the functionalities of high-speed actuation, sensing, signal processing, and wireless communication. Integrated with contact ultrasonic transducers, the device can generate 1 MHz Rayleigh surface waves in a steel specimen and measure response waves. An envelope detection algorithm based on the Hilbert transform is presented for efficiently determining the peak values of the response signals, from which small surface cracks are successfully identified.

Minimizing Cache Misses Using Minimum-Surface Bodies

NASA Technical Reports Server (NTRS)

Frumkin, Michael; VanderWijngaart, Rob; Biegel, Bryan (Technical Monitor)

2002-01-01

A number of known techniques for improving cache performance in scientific computations involve the reordering of the iteration space. Some of these reorderings can be considered as coverings of the iteration space with the sets having good surface-to-volume ratio. Use of such sets reduces the number of cache misses in computations of local operators having the iteration space as a domain. First, we derive lower bounds which any algorithm must suffer while computing a local operator on a grid. Then we explore coverings of iteration spaces represented by structured and unstructured grids which allow us to approach these lower bounds. For structured grids we introduce a covering by successive minima tiles of the interference lattice of the grid. We show that the covering has low surface-to-volume ratio and present a computer experiment showing actual reduction of the cache misses achieved by using these tiles. For planar unstructured grids we show existence of a covering which reduces the number of cache misses to the level of structured grids. On the other hand, we present a triangulation of a 3-dimensional cube such that any local operator on the corresponding grid has significantly larger number of cache misses than a similar operator on a structured grid.

Effects of surface structural disorder and surface coverage on isotopic fractionation during Zn(II) adsorption onto quartz and amorphous silica surfaces

DOE PAGES

Nelson, Joey; Wasylenki, Laura; Bargar, John R.; ...

2017-08-05

Metal ion-mineral surface interactions and the attendant isotopic fractionation depend on the properties of the mineral surface and the local atomic-level chemical environment. Furthermore, these factors have not been systematically examined for phases of the same composition with different levels of surface disorder.

Effects of surface structural disorder and surface coverage on isotopic fractionation during Zn(II) adsorption onto quartz and amorphous silica surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nelson, Joey; Wasylenki, Laura; Bargar, John R.

Metal ion-mineral surface interactions and the attendant isotopic fractionation depend on the properties of the mineral surface and the local atomic-level chemical environment. Furthermore, these factors have not been systematically examined for phases of the same composition with different levels of surface disorder.

Adsorption properties for urokinase on local diatomite surface

NASA Astrophysics Data System (ADS)

Yang, Yuxiang; Zhang, Jianbo; Yang, Weimin; Wu, Jieda; Chen, Rongsan

2003-02-01

In this paper, adsorption isotherm of urokinase on two typical local diatomites were determined at 25 °C and their surface electrical potentials (ζ), isoelectrical point values (IEP) were determined. The properties of diatomites, the relationship among diatomite structure, pore-size distribution, surface ζ and adsorption isotherm were discussed. The adsorption equation of urokinase was calculated from the adsorption isotherm. The adsorption mode of urokinase on diatomite surface was judged by the configuration function α. The relationship between the amount of adsorbed urokinase and IEP value was also discussed.

Band gaps and localization of surface water waves over large-scale sand waves with random fluctuations

NASA Astrophysics Data System (ADS)

Zhang, Yu; Li, Yan; Shao, Hao; Zhong, Yaozhao; Zhang, Sai; Zhao, Zongxi

2012-06-01

Band structure and wave localization are investigated for sea surface water waves over large-scale sand wave topography. Sand wave height, sand wave width, water depth, and water width between adjacent sand waves have significant impact on band gaps. Random fluctuations of sand wave height, sand wave width, and water depth induce water wave localization. However, random water width produces a perfect transmission tunnel of water waves at a certain frequency so that localization does not occur no matter how large a disorder level is applied. Together with theoretical results, the field experimental observations in the Taiwan Bank suggest band gap and wave localization as the physical mechanism of sea surface water wave propagating over natural large-scale sand waves.

Conductivity and local structure in LaNiO3

NASA Astrophysics Data System (ADS)

Fowlie, Jennifer; Gibert, Marta; Tieri, Giulio; Gloter, Alexandre; à+/-Iguez, Jorge; Filippetti, Alessio; Catalano, Sara; Gariglio, Stefano; StéPhan, Odile; Triscone, Jean-Marc

In this study we approach the thickness-dependence of the properties of LaNiO3 films along multiple, complementary avenues: sophisticated ab initio calculations, scanning transmission electron microscopy and electronic transport. Specifically, we find an unexpected maximum in conductivity in films of thickness 6 - 10 unit cells (3 nm) for several series of LaNiO3 films. Ab initio transport based on the detailed crystal structure also reveals a maximum in conductivity at the same thickness. In agreement with the structure obtained from scanning transmission electron microscopy (STEM), our simulated structures reveal that the substrate- and surface-induced distortions lead to three types of local structure (heterointerface, interior-layer, surface). Based on this observation, a 3-element parallel conductor model neatly reproduces the trend of conductivity with thickness. This study addresses the question of how structural distortions at the atomic scale evolve in a thin film under the influence of the substrate and the surface. This topic is key to the understanding of the physics of heterostructures and the design of functional oxides.

Localization of CO2 Leakage from a Circular Hole on a Flat-Surface Structure Using a Circular Acoustic Emission Sensor Array

PubMed Central

Cui, Xiwang; Yan, Yong; Guo, Miao; Han, Xiaojuan; Hu, Yonghui

2016-01-01

Leak localization is essential for the safety and maintenance of storage vessels. This study proposes a novel circular acoustic emission sensor array to realize the continuous CO2 leak localization from a circular hole on the surface of a large storage vessel in a carbon capture and storage system. Advantages of the proposed array are analyzed and compared with the common sparse arrays. Experiments were carried out on a laboratory-scale stainless steel plate and leak signals were obtained from a circular hole in the center of this flat-surface structure. In order to reduce the influence of the ambient noise and dispersion of the acoustic wave on the localization accuracy, ensemble empirical mode decomposition is deployed to extract the useful leak signal. The time differences between the signals from the adjacent sensors in the array are calculated through correlation signal processing before estimating the corresponding distance differences between the sensors. A hyperbolic positioning algorithm is used to identify the location of the circular leak hole. Results show that the circular sensor array has very good directivity toward the circular leak hole. Furthermore, an optimized method is proposed by changing the position of the circular sensor array on the flat-surface structure or adding another circular sensor array to identify the direction of the circular leak hole. Experiential results obtained on a 100 cm × 100 cm stainless steel plate demonstrate that the full-scale error in the leak localization is within 0.6%. PMID:27869765

Geological History of the Tyre Region of Europa: A Regional Perspective on Europan Surface Features and Ice Thickness

NASA Technical Reports Server (NTRS)

Kadel, Steven D.; Chuang, Frank C.; Greeley, Ronald; Moore, Jeffrey M.

2000-01-01

Galileo images of the Tyre Macula region of Europa at regional (170 m/pixel) and local (approx. 40 m/pixel) scales allow mapping and understanding of surface processes and landforms. Ridged plains, doublet and complex ridges, shallow pits, domes, "chaos" areas. impact structures, tilted blocks and massifs, and young fracture systems indicate a complex history of surface deformation on Europa. Regional and local morphologies of the Tyre region of Europa suggest that an impactor penetrated through several kilometers of water ice tc a mobile layer below. The surface morphology was initially dominated by formation of ridged plains, followed by development of ridge bands and doublet ridges, with chaos and fracture formation dominating the latter part of the geologic history of the Tyre region. Two distinct types of chaos have been identified which, along with upwarped dome materials, appear to represent a continuum of features (domes-play chaos-knobby chaos) resulting from increasing degree of surface disruption associated with local lithospheric heating and thinning. Local and regional stratigraphic relationships, block heights, and the morphology of the Tyre impact structure suggest the presence of low-viscosity ice or liquid water beneath a thin (severa1 kilometers) surface ice shell at the time of the impact. The very low impact crater density on the surface of Europa suggests that this thin shell has either formed or been thoroughly resurfaced in the very recent past.

Nano-patterned superconducting surface for high quantum efficiency cathode

DOEpatents

Hannon, Fay; Musumeci, Pietro

2017-03-07

A method for providing a superconducting surface on a laser-driven niobium cathode in order to increase the effective quantum efficiency. The enhanced surface increases the effective quantum efficiency by improving the laser absorption of the surface and enhancing the local electric field. The surface preparation method makes feasible the construction of superconducting radio frequency injectors with niobium as the photocathode. An array of nano-structures are provided on a flat surface of niobium. The nano-structures are dimensionally tailored to interact with a laser of specific wavelength to thereby increase the electron yield of the surface.

Drone based structural mapping at Holuhraun indicates fault reactivation and complexity

NASA Astrophysics Data System (ADS)

Mueller, Daniel; Walter, Thomas R.; Steinke, Bastian; Witt, Tanja; Schoepa, Anne; Duerig, Tobi; Gudmundsson, Magnus T.

2016-04-01

Accompanied by an intense seismic swarm in August 2014, a dike laterally formed, starting under Icelands Vatnajökull glacier, propagating over a distance of more than 45 km within only two weeks, leading to the largest eruption by volume since the 1783-84 Laki eruption. Along its propagation path, the dike caused intense surface displacements up to meters. Based on seismicity, GPS and InSAR, the propagation has already been analysed and described as segmented lateral dike growth. We now focus on few smaller regions of the dike. We consider the Terrasar-X tandem digital elevation map and aerial photos and find localized zones where structural fissures formed and curved. At these localized, regions we performed a field campaign in summer 2015, applying the close range remote sensing techniques Structure from Motion (SfM) and Terrestrial Laser Scanning (TLS). Over 4 TLS scan were collected, along with over 5,000 aerial images. Point clouds from SfM and TLS are merged and compared, and local structural lineaments analysed. As a result, we obtained an unprecedentedly high-resolution digital elevation map. With this map, we analyse the structural expression of the fissure eruption at the surface and improve understanding on the conditions that influenced the magma propagation path. We elaborate scenarios that lead to complexities of the surface structures and the link to the underlying dike intrusion.

Surface photonic crystal structures for LED emission modification

NASA Astrophysics Data System (ADS)

Uherek, Frantisek; Škriniarová, Jaroslava; Kuzma, Anton; Šušlik, Łuboš; Lettrichova, Ivana; Wang, Dong; Schaaf, Peter

2017-12-01

Application of photonic crystal structures (PhC) can be attractive for overall and local enhancement of light from patterned areas of the light emitting diode (LED) surface. We used interference and near-field scanning optical microscope lithography for patterning of the surface of GaAs/AlGaAs based LEDs emitted at 840 nm. Also new approach with patterned polydimethylsiloxane (PDMS) membrane applied directly on the surface of red emitting LED was investigated. The overall emission properties of prepared LED with patterned structure show enhanced light extraction efficiency, what was documented from near- and far-field measurements.

Inherent structures of crystalline pentacene

NASA Astrophysics Data System (ADS)

Della Valle, Raffaele Guido; Venuti, Elisabetta; Brillante, Aldo; Girlando, Alberto

2003-01-01

Using a quasi-Monte Carlo scheme, we search the potential energy surface of crystalline pentacene to sample its local minima, which represent the "inherent" structures, i.e., the possible configurations of mechanical equilibrium. The system is described in terms of rigid molecules interacting through a standard atom-atom potential model. Several hundreds of distinct minima are encountered, with a surprising variety of structural arrangements. We find that deep minima are easily accessible because they exhibit a favorable energy distribution and their attraction basins tend to be wide. Thanks to these features of the potential surface, the localization the global minimum becomes entirely feasible, allowing reliable a priori predictions of the crystallographic structures. The results for pentacene are very satisfactory. In fact, the two deepest minima correspond to the structures of the two known experimental polymorphs, which are described correctly. Further polymorphs are also likely to exist.

Auger electron diffraction in thin CoO films on Au(1 1 1)

NASA Astrophysics Data System (ADS)

Chassé, A.; Niebergall, L.; Heiler, M.; Neddermeyer, H.; Schindler, K.-M.

The local structure of thin CoO films grown on a single crystal Au(1 1 1) surface has been studied by Auger electron diffraction (AED). Therefore, the angular dependence of the Auger electron intensity of Co-LMM and O-KLL Auger electrons was recorded in the total half-space above the film. Such 2 π-scans immediately reflect the symmetry of the surface and the local structure of the film. The experimental data are compared to multiple-scattering cluster calculations, where both the influence of multiple-scattering effects and effects of Auger transition matrix elements have been investigated. We have found that the AED patterns of a CoO film in forward-scattering conditions do not always provide straightforward information on the local structure of the film, whereas the multiple-scattering approximation applied gives very good agreement between experimental and theoretical results.

Structure and stability of CaH 2 surfaces: on the possibility of electron-rich surfaces in metal hydrides for catalysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ong, Phuong-Vu; Johnson, Lewis E.; Hosono, Hideo

Structure, thermodynamic stability, and electronic properties of CaH 2 surfaces in (001),(110), and (111) crystallographic orientations are investigated using ab initio modeling. We show that stoichiometric surfaces terminated with a hydrogen atomic plane are the most energetically favorable and discuss properties of hydrogen vacancies (VH) at these surfaces. The average calculated work function of the most stable pristine surfaces (~5.2 eV) is in agree-ment with experimental data for powder samples. Neutral hydrogen vacancies host localized electrons and induce defect states in the band gap, thereby shifting the effective work function to much lower values of ~2.7 eV. Surface VH aremore » predicted to aggregate into dimers and form electron-rich centers (e -)Ca 2+(e -) stable to over 800 K. These results suggest that hydrogen-deficient surfaces of CaH 2 can host a large concentration of localized electrons and, thus, give rise to new catalytic functionalities involving electron transfer between the surface, catalysts supported on it, and reacting species.« less

Surface Structure Spread Single Crystals (S4C): Preparation and characterization

NASA Astrophysics Data System (ADS)

de Alwis, A.; Holsclaw, B.; Pushkarev, V. V.; Reinicker, A.; Lawton, T. J.; Blecher, M. E.; Sykes, E. C. H.; Gellman, A. J.

2013-02-01

A set of six spherically curved Cu single crystals referred to as Surface Structure Spread Single Crystals (S4Cs) has been prepared in such a way that their exposed surfaces collectively span all possible crystallographic surface orientations that can be cleaved from the face centered cubic Cu lattice. The method for preparing these S4Cs and for finding the high symmetry pole point is described. Optical profilometry has been used to determine the true shapes of the S4Cs and show that over the majority of the surface, the shape is extremely close to that of a perfect sphere. The local orientations of the surfaces lie within ± 1° of the orientation expected on the basis of the spherical shape; their orientation is as good as that of many commercially prepared single crystals. STM imaging has been used to characterize the atomic level structure of the Cu(111) ± 11°-S4C. This has shown that the average step densities and the average step orientations match those expected based on the spherical shape. In other words, although there is some distribution of step-step spacing and step orientations, there is no evidence of large scale reconstruction or faceting. The Cu S4Cs have local structures based on the ideal termination of the face centered cubic Cu lattice in the direction of termination. The set of Cu S4Cs will serve as the basis for high throughput investigations of structure sensitive surface chemistry on Cu.

Localized surface plasmon resonance modulation of totally encapsulated VO2/Au/VO2 composite structure.

PubMed

Liang, Jiran; Guo, Jinbang; Zhao, Yirui; Zhang, Ying; Su, Tianyu

2018-07-06

We design and fabricate a totally encapsulated VO 2 /Au/VO 2 composite structure which is aimed to improve the tunability of the localized surface plasmon resonance (LSPR) peak. In this work, the structure will ensure all the Au NPs' resonant electric field area is filled with VO 2 . The modulation range of the totally encapsulated structure is larger than that of the semi-coated structure. To further improve the modulation range, we also explore the VO 2 thickness dependence of the structure's LSPR modulation. With the increase of the top layer VO 2 thin film thickness, the modulation range becomes larger. When the thickness is about 80 nm, the absorption peak achieves a largest shift of 112 nm. FDTD solution and equivalent model of series capacitor are used to explain the phenomenon. These results will contribute to the area of metamaterial electromagnetic wave absorber and other fields.

Direct Femtosecond Laser Surface Structuring with Optical Vortex Beams Generated by a q-plate

PubMed Central

JJ Nivas, Jijil; He, Shutong; Rubano, Andrea; Vecchione, Antonio; Paparo, Domenico; Marrucci, Lorenzo; Bruzzese, Riccardo; Amoruso, Salvatore

2015-01-01

Creation of patterns and structures on surfaces at the micro- and nano-scale is a field of growing interest. Direct femtosecond laser surface structuring with a Gaussian-like beam intensity profile has already distinguished itself as a versatile method to fabricate surface structures on metals and semiconductors. Here we present an approach for direct femtosecond laser surface structuring based on optical vortex beams with different spatial distributions of the state of polarization, which are easily generated by means of a q-plate. The different states of an optical vortex beam carrying an orbital angular momentum ℓ = ±1 are used to demonstrate the fabrication of various regular surface patterns on silicon. The spatial features of the regular rippled and grooved surface structures are correlated with the state of polarization of the optical vortex beam. Moreover, scattered surface wave theory approach is used to rationalize the dependence of the surface structures on the local state of the laser beam characteristics (polarization and fluence). The present approach can be further extended to fabricate even more complex and unconventional surface structures by exploiting the possibilities offered by femtosecond optical vector fields. PMID:26658307

Effects of Structural Properties of Electrospun TiO2 Nano-fiber Meshes on their Osteogenic Potential

PubMed Central

Wang, Xiaokun; Gittens, Rolando A.; Song, Rosemary; Tannenbaum, Rina; Olivares-Navarrete, Rene; Schwartz, Zvi; Chen, Haifeng; Boyan, Barbara D.

2011-01-01

Ideal outcomes in the field of tissue engineering and regenerative medicine involve biomaterials that can enhance cell differentiation and production of local factors for natural tissue regeneration without the use of systemic drugs. Biomaterials typically used in tissue engineering applications include polymeric scaffolds that mimic the 3-D structural environment of the native tissue, but these are often functionalized with proteins or small peptides to improve their biological performance. For bone applications, titanium (Ti) implants, or more appropriately the titania (TiO2) passive oxide layer formed on their surface, have been shown to enhance osteoblast differentiation in vitro and to promote osseointegration in vivo. In this study we evaluated the effect on osteoblast differentiation of pure TiO2 nano-fiber meshes with different surface micro-roughness and nano-fiber diameters, prepared by the electrospinning method. MG63 cells were seeded on TiO2 meshes, and cell number, differentiation markers and local factor production were analyzed. The results showed that cells grew throughout the entire surfaces and with similar morphology in all groups. Cell number was sensitive to surface micro-roughness, whereas cell differentiation and local factor production was regulated by both surface roughness and nano-fiber diameter. These results indicate that scaffold structural cues alone can be used to drive cell differentiation and create an osteogenic environment without the use of exogenous factors. PMID:22075122

Electronic structure of metals and semiconductors: bulk, surface, and interface properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Louie, S.G.S.

1976-09-01

A theoretical study of the electronic structure of various metals and semiconductors is presented with the emphasis on understanding the properties of these materials when they are subjected to extreme conditions and in various different configurations. Among the bulk systems studied, the properties of cesium under high pressure are discussed in terms of the electronic structure calculated at various cell volumes using the pseudopotential method. Local fields or umklapp processes in semiconductors are studied within the random phase approximation (RPA). Specifically the dielectric response matrix epsilon/sub GG'/ (q = 0,omega) is evaluated numerically to determine the effects of local-field correctionsmore » in the optical spectrum of Si. Also, some comments on the excitonic mechanism of superconductivity are presented and the role of local fields is discussed. The pseudo-potential method is next extended to calculate the electronic structure of a transition metal Nb. The calculation is performed self-consistently with the use of a non-local ionic potential determined from atomic spectra. Finally the theory of the superconducting transition temperature T/sub c/ is discussed in the strong-coupling formulation of the BCS theory. The Eliashberg equations in the Matsubara representation are solved analytically and a general T/sub c/ equation is obtained. A new method is developed using pseudopotentials in a self-consistent manner to describe non-periodic systems. The method is applicable to localized configurations such as molecules, surfaces, impurities, vacancies, finite chains of atoms, adsorbates, and solid interfaces. Specific applications to surfaces, metal-semiconductor interfaces and vacancies are presented.« less

Dynamics of confined water reconstructed from inelastic x-ray scattering measurements of bulk response functions

NASA Astrophysics Data System (ADS)

Coridan, Robert H.; Schmidt, Nathan W.; Lai, Ghee Hwee; Abbamonte, Peter; Wong, Gerard C. L.

2012-03-01

Nanoconfined water and surface-structured water impacts a broad range of fields. For water confined between hydrophilic surfaces, measurements and simulations have shown conflicting results ranging from “liquidlike” to “solidlike” behavior, from bulklike water viscosity to viscosity orders of magnitude higher. Here, we investigate how a homogeneous fluid behaves under nanoconfinement using its bulk response function: The Green's function of water extracted from a library of S(q,ω) inelastic x-ray scattering data is used to make femtosecond movies of nanoconfined water. Between two confining surfaces, the structure undergoes drastic changes as a function of surface separation. For surface separations of ≈9 Å, although the surface-associated hydration layers are highly deformed, they are separated by a layer of bulklike water. For separations of ≈6 Å, the two surface-associated hydration layers are forced to reconstruct into a single layer that modulates between localized “frozen’ and delocalized “melted” structures due to interference of density fields. These results potentially reconcile recent conflicting experiments. Importantly, we find a different delocalized wetting regime for nanoconfined water between surfaces with high spatial frequency charge densities, where water is organized into delocalized hydration layers instead of localized hydration shells, and are strongly resistant to `freezing' down to molecular distances (<6 Å).

Interaction of surface plasmon polaritons and acoustic waves inside an acoustic cavity.

PubMed

Khokhlov, Nikolai; Knyazev, Grigoriy; Glavin, Boris; Shtykov, Yakov; Romanov, Oleg; Belotelov, Vladimir

2017-09-15

In this Letter, we introduce an approach for manipulation of active plasmon polaritons via acoustic waves at sub-terahertz frequency range. The acoustic structures considered are designed as phononic Fabry-Perot microresonators where mirrors are presented with an acoustic superlattice and the structure's surface, and a plasmonic grating is placed on top of the acoustic cavity so formed. It provides phonon localization in the vicinity of the plasmonic grating at frequencies within the phononic stop band enhancing phonon-light interaction. We consider phonon excitation by shining a femtosecond laser pulse on the plasmonic grating. Appropriate theoretical model was used to describe the acoustic process caused by the pump laser pulse in the GaAs/AlAs-based acoustic cavity with a gold grating on top. Strongest modulation is achieved upon excitation of propagating surface plasmon polaritons and hybridization of propagating and localized plasmons. The relative changes in the optical reflectivity of the structure are more than an order of magnitude higher than for the structure without the plasmonic film.

Simple shearing flow of dry soap foams with TCP structure[Tetrahedrally Close-Packed

DOE Office of Scientific and Technical Information (OSTI.GOV)

REINELT,DOUGLAS A.; KRAYNIK,ANDREW M.

2000-02-16

The microrheology of dry soap foams subjected to large, quasistatic, simple shearing deformations is analyzed. Two different monodisperse foams with tetrahedrally close-packed (TCP) structure are examined: Weaire-Phelan (A15) and Friauf-Laves (C15). The elastic-plastic response is evaluated by calculating foam structures that minimize total surface area at each value of strain. The minimal surfaces are computed with the Surface Evolver program developed by Brakke. The foam geometry and macroscopic stress are piecewise continuous functions of strain. The stress scales as T/V{sup 1/3} where T is surface tension and V is cell volume. Each discontinuity corresponds to large changes in foam geometrymore » and topology that restore equilibrium to unstable configurations that violate Plateau's laws. The instabilities occur when the length of an edge on a polyhedral foam cell vanishes. The length can tend to zero smoothly or abruptly with strain. The abrupt case occurs when a small increase in strain changes the energy profile in the neighborhood of a foam structure from a local minimum to a saddle point, which can lead to symmetry-breaking bifurcations. In general, the new foam topology associated with each stable solution branch results from a cascade of local topology changes called T1 transitions. Each T1 cascade produces different cell neighbors, reduces surface energy, and provides an irreversible, film-level mechanism for plastic yield behavior. Stress-strain curves and average stresses are evaluated by examining foam orientations that admit strain-periodic behavior. For some orientations, the deformation cycle includes Kelvin cells instead of the original TCP structure; but the foam does not remain perfectly ordered. Bifurcations during subsequent T1 cascades lead to disorder and can even cause strain localization.« less

The C-terminal region of Ge-1 presents conserved structural features required for P-body localization.

PubMed

Jinek, Martin; Eulalio, Ana; Lingel, Andreas; Helms, Sigrun; Conti, Elena; Izaurralde, Elisa

2008-10-01

The removal of the 5' cap structure by the DCP1-DCP2 decapping complex irreversibly commits eukaryotic mRNAs to degradation. In human cells, the interaction between DCP1 and DCP2 is bridged by the Ge-1 protein. Ge-1 contains an N-terminal WD40-repeat domain connected by a low-complexity region to a conserved C-terminal domain. It was reported that the C-terminal domain interacts with DCP2 and mediates Ge-1 oligomerization and P-body localization. To understand the molecular basis for these functions, we determined the three-dimensional crystal structure of the most conserved region of the Drosophila melanogaster Ge-1 C-terminal domain. The region adopts an all alpha-helical fold related to ARM- and HEAT-repeat proteins. Using structure-based mutants we identified an invariant surface residue affecting P-body localization. The conservation of critical surface and structural residues suggests that the C-terminal region adopts a similar fold with conserved functions in all members of the Ge-1 protein family.

Emission enhancement of light-emitting diode by localized surface plasmon induced by Ag/p-GaN double grating

NASA Astrophysics Data System (ADS)

Xie, Ruijie; Li, Zhiquan; Li, Xin; Gu, Erdan; Niu, Liyong; Sha, Xiaopeng

2018-07-01

In this paper, a new type of light-emitting diodes (LEDs) structure is designed to enhance the light emission efficiency of GaN-based LEDs. The structure mainly includes Ag grating, ITO layer and p-GaN grating. The principle of stimulating the localized surface plasmon to improve the luminous characteristics of the LED by using this structure is discussed. Based on the COMSOL software, the finite element method is used to simulate the LED structure. The normalized radiated powers, the normalized absorbed powers under different wavelength and geometric parameters, and the distribution of the electric field with the particular geometric parameters are obtained. The simulation results show that with a local ITO thickness of 32 nm, an etching depth of 29 nm, a grating period of 510 nm and a duty ratio of 0.5, the emission intensity of the designed GaN-based LED structure has increased by nearly 55 times than the ordinary LED providing a reliable foundation for the development of high-performance GaN-based LEDs.

First-principles surface interaction studies of aluminum-copper and aluminum-copper-magnesium secondary phases in aluminum alloys

NASA Astrophysics Data System (ADS)

da Silva, Thiago H.; Nelson, Eric B.; Williamson, Izaak; Efaw, Corey M.; Sapper, Erik; Hurley, Michael F.; Li, Lan

2018-05-01

First-principles density functional theory-based calculations were performed to study θ-phase Al2Cu, S-phase Al2CuMg surface stability, as well as their interactions with water molecules and chloride (Cl-) ions. These secondary phases are commonly found in aluminum-based alloys and are initiation points for localized corrosion. Density functional theory (DFT)-based simulations provide insight into the origins of localized (pitting) corrosion processes of aluminum-based alloys. For both phases studied, Cl- ions cause atomic distortions on the surface layers. The nature of the distortions could be a factor to weaken the interlayer bonds in the Al2Cu and Al2CuMg secondary phases, facilitating the corrosion process. Electronic structure calculations revealed not only electron charge transfer from Cl- ions to alloy surface but also electron sharing, suggesting ionic and covalent bonding features, respectively. The S-phase Al2CuMg structure has a more active surface than the θ-phase Al2Cu. We also found a higher tendency of formation of new species, such as Al3+, Al(OH)2+, HCl, AlCl2+, Al(OH)Cl+, and Cl2 on the S-phase Al2CuMg surface. Surface chemical reactions and resultant species present contribute to establishment of local surface chemistry that influences the corrosion behavior of aluminum alloys.

Structure-dependent localized surface plasmon resonance characteristics and surface enhanced Raman scattering performances of quasi-periodic nanoarrays: Measurements and analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Dong; Zhou, Jun, E-mail: zhoujun@nbu.edu.cn; Rippa, Massimo

A set of periodic and quasi-periodic Au nanoarrays with different morphologies have been fabricated by using electron beam lithography technique, and their optical properties have been examined experimentally and analyzed theoretically by scanning near-field optical microscope and finite element method, respectively. Results present that the localized surface plasmon resonance of the as-prepared Au nanoarrays exhibit the structure-depended characteristics. Comparing with the periodic nanoarrays, the quasi-periodic ones demonstrate stronger electric field enhancement, especially for Thue-Morse nanoarray. Meanwhile, the surface enhanced Raman scattering (SERS) spectra of 4-mercaptobenzoic acid molecular labeled nanoarrays show that the quasi-periodic nanoarrays exhibit distinct SERS enhancement, for example,more » a higher enhancement factor of ∼10{sup 7} is obtained for the Thue-Morse nanoarray consisted of square pillars of 100 nm size. Therefore, it is significant to optimally design and fabricate the chip-scale quasi-periodic nanoarrays with high localized electric field enhancement for SERS applications in biosensing field.« less

Molecular dynamics simulation of shock induced ejection on fused silica surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Su, Rui; Xiang, Meizhen; Jiang, Shengli

2014-05-21

Shock response and surface ejection behaviors of fused silica are studied by using non-equilibrium molecular dynamics combining with the Tersoff potential. First, bulk structure and Hugoniot curves of fused silica are calculated and compared with experimental results. Then, the dynamical process of surface ejection behavior is simulated under different loading velocities ranging from 3.5 to 5.0 km∕s, corresponding to shock wave velocities from 7.1 to 8.8 km∕s. The local atomistic shear strain parameter is used to describe the local plastic deformation under conditions of shock compression or releasing. Our result shows that the shear strain is localized in the bottom area ofmore » groove under the shock compression. Surface ejection is observed when the loading velocity exceeds 4.0 km∕s. Meanwhile, the temperature of the micro-jet is ∼5574.7 K, which is close to experiment measurement. Several kinds of structural defects including non-bridging oxygen are found in the bulk area of the sample after ejection.« less

No Association between Cortical Gyrification or Intrinsic Curvature and Attention-deficit/Hyperactivity Disorder in Adolescents and Young Adults.

PubMed

Forde, Natalie J; Ronan, Lisa; Zwiers, Marcel P; Alexander-Bloch, Aaron F; Faraone, Stephen V; Oosterlaan, Jaap; Heslenfeld, Dirk J; Hartman, Catharina A; Buitelaar, Jan K; Hoekstra, Pieter J

2017-01-01

Magnetic resonance imaging (MRI) studies have highlighted subcortical, cortical, and structural connectivity abnormalities associated with attention-deficit/hyperactivity disorder (ADHD). Gyrification investigations of the cortex have been inconsistent and largely negative, potentially due to a lack of sensitivity of the previously used morphological parameters. The innovative approach of applying intrinsic curvature analysis, which is predictive of gyrification pattern, to the cortical surface applied herein allowed us greater sensitivity to determine whether the structural connectivity abnormalities thus far identified at a centimeter scale also occur at a millimeter scale within the cortical surface. This could help identify neurodevelopmental processes that contribute to ADHD. Structural MRI datasets from the NeuroIMAGE project were used [ n = 306 ADHD, n = 164 controls, and n = 148 healthy siblings of individuals with ADHD (age in years, mean(sd); 17.2 (3.4), 16.8 (3.2), and 17.7 (3.8), respectively)]. Reconstructions of the cortical surfaces were computed with FreeSurfer. Intrinsic curvature (taken as a marker of millimeter-scale surface connectivity) and local gyrification index were calculated for each point on the surface (vertex) with Caret and FreeSurfer, respectively. Intrinsic curvature skew and mean local gyrification index were extracted per region; frontal, parietal, temporal, occipital, cingulate, and insula. A generalized additive model was used to compare the trajectory of these measures between groups over age, with sex, scanner site, total surface area of hemisphere, and familiality accounted for. After correcting for sex, scanner site, and total surface area no group differences were found in the developmental trajectory of intrinsic curvature or local gyrification index. Despite the increased sensitivity of intrinsic curvature, compared to gyrification measures, to subtle morphological abnormalities of the cortical surface we found no milimeter-scale connectivity abnormalities associated with ADHD.

Localized surface plasmon resonance modulation of totally encapsulated VO2/Au/VO2 composite structure

NASA Astrophysics Data System (ADS)

Liang, Jiran; Guo, Jinbang; Zhao, Yirui; Zhang, Ying; Su, Tianyu

2018-07-01

We design and fabricate a totally encapsulated VO2/Au/VO2 composite structure which is aimed to improve the tunability of the localized surface plasmon resonance (LSPR) peak. In this work, the structure will ensure all the Au NPs’ resonant electric field area is filled with VO2. The modulation range of the totally encapsulated structure is larger than that of the semi-coated structure. To further improve the modulation range, we also explore the VO2 thickness dependence of the structure’s LSPR modulation. With the increase of the top layer VO2 thin film thickness, the modulation range becomes larger. When the thickness is about 80 nm, the absorption peak achieves a largest shift of 112 nm. FDTD solution and equivalent model of series capacitor are used to explain the phenomenon. These results will contribute to the area of metamaterial electromagnetic wave absorber and other fields.

Simple shearing flow of dry soap foams with tetrahedrally close-packed structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reinelt, Douglas A.; Kraynik, Andrew M.

2000-05-01

The microrheology of dry soap foams subjected to quasistatic, simple shearing flow is analyzed. Two different monodisperse foams with tetrahedrally close-packed (TCP) structure are examined: Weaire-Phelan (A15) and Friauf-Laves (C15). The elastic-plastic response is evaluated by using the Surface Evolver to calculate foam structures that minimize total surface area at each value of strain. The foam geometry and macroscopic stress are piecewise continuous functions of strain. The stress scales as T/V{sup 1/3}, where T is surface tension and V is cell volume. Each discontinuity corresponds to large changes in foam geometry and topology that restore equilibrium to unstable configurations thatmore » violate Plateau's laws. The instabilities occur when the length of an edge on a polyhedral foam cell vanishes. The length can tend to zero smoothly or abruptly with strain. The abrupt case occurs when a small increase in strain changes the energy profile in the neighborhood of a foam structure from a local minimum to a saddle point, which can lead to symmetry-breaking bifurcations. In general, the new structure associated with each stable solution branch results from an avalanche of local topology changes called T1 transitions. Each T1 cascade produces different cell neighbors, reduces surface energy, and provides an irreversible, film-level mechanism for plastic yield behavior. Stress-strain curves and average stresses are evaluated by examining foam orientations that admit strain-periodic behavior. For some orientations, the deformation cycle includes Kelvin cells instead of the original TCP structure; but the foam does not remain perfectly ordered. Bifurcations during subsequent T1 cascades lead to disorder and can even cause strain localization. (c) 2000 Society of Rheology.« less

Investigation of local tunneling current noise spectra on the silicon crystal surfaces by means of STM/STS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mantsevich, V. N., E-mail: vmantsev@spmlab.phys.msu.su; Maslova, N. S.; Cao, G. Y.

We report on a careful analysis of the local tunneling conductivity by means of ultra-high vacuum scanning tunneling microscopy/spectroscopy (STM/STS) technique in the vicinity of low-dimensional structures on the Si(111)–(7 × 7) and Si(110)–(16 × 2) surfaces. The power-law exponent α of low-frequency tunneling current noise spectra is investigated for different values of the tunneling contact parameters: relaxation rates, the localized state coupling, and the tunneling barrier width and height.

Investigation of local tunneling current noise spectra on the silicon crystal surfaces by means of STM/STS

NASA Astrophysics Data System (ADS)

Mantsevich, V. N.; Maslova, N. S.; Cao, G. Y.

2015-08-01

We report on a careful analysis of the local tunneling conductivity by means of ultra-high vacuum scanning tunneling microscopy/spectroscopy (STM/STS) technique in the vicinity of low-dimensional structures on the Si(111)-(7 × 7) and Si(110)-(16 × 2) surfaces. The power-law exponent α of low-frequency tunneling current noise spectra is investigated for different values of the tunneling contact parameters: relaxation rates, the localized state coupling, and the tunneling barrier width and height.

Recently active contractile deformation in the forearc of southern Peru

NASA Astrophysics Data System (ADS)

Hall, S. R.; Farber, D.; Audin, L.; Finkel, R. C.

2010-12-01

In the Precordillera and Western Cordillera of southern Peru (14°-18°S), vast pediment surfaces have been abandoned through drainage diversion and river incision, with the major drainages carving deep canyons. Within this region, we have identified range-sub-parallel contractile structures that accommodate significant distributed crustal deformation. Young geomorphic features document both the presence and youthfulness of these contractile structures. Here, we determine exposure ages on geomorphic features such as pediment surfaces and fluvial terraces using in situ produced cosmogenic radionuclides, in conjunction with field and remote mapping. This chronologic data reveals that ancient surfaces have been preserved as a result of very low erosion rates. We measure this rate to be <0.5m/Ma on genetically similar surfaces spanning over 4 degrees of latitude throughout this region. While many ancient surfaces are preserved in forearc localities, we also observe young (30ka-1Ma) low-relief pediment surfaces modified by recent processes. Specifically, active structures accommodating compressional stresses locally displace active drainages and offset river terraces leading to their abandonment. Based on our chronology and geomorphic mapping, we calculate a Pleistocene river incision rate of ~0.3mm/yr determined from data collected along exoreic rivers. This rate is consistent with longer-term incision rates measured in other localities along this margin. We suggest that, in this region of southern Peru, the steep western wedge of the Andean margin supports the high topography of the Altiplano through a combination of uplift along steeply dipping contractile west-vergent structures and isostatic responses to the focused removal of large amounts of crustal material through canyon incision. Further, that these range sub-parallel structures are related at depth to a thrust system that plays a role in not only the maintenance of the Andean margin, but potentially in its formation as well.

Photonic surface waves on metamaterial interfaces

NASA Astrophysics Data System (ADS)

Takayama, O.; Bogdanov, A. A.; Lavrinenko, A. V.

2017-11-01

A surface wave (SW) in optics is a light wave, which is supported at an interface of two dissimilar media and propagates along the interface with its field amplitude exponentially decaying away from the boundary. Research on surface waves has been flourishing in the last few decades due to their unique properties of surface sensitivity and field localization. These features have resulted in applications in nano-guiding, sensing, light-trapping and imaging based on near-field techniques, contributing to the establishment of nanophotonics as a field of research. Up to now, a wide variety of surface waves has been investigated in numerous material and structure settings. This article reviews the recent progress and development in the physics of SWs localized at metamaterial interfaces, as well as bulk media in order to provide broader perspectives on optical surface waves in general. For each type of surface wave, we discuss the material and structural platforms. We mainly focus on experimental realizations in the visible and near-infrared wavelength ranges. We also address existing and potential application of SWs in chemical and biological sensing, and experimental excitation and characterization methods.

Bulk and surface electronic structures of MgO

NASA Astrophysics Data System (ADS)

Schönberger, U.; Aryasetiawan, F.

1995-09-01

The bulk electronic structure of MgO is calculated from first principles including correlation effects within the GW approximation. The band gap, the position of the 2s O band, and the valence band width are in good agreement with experiment. From the quasiparticle band structure, optical transitions corresponding to the main optical absorption peaks are identified. The energy-loss spectrum is also calculated and compared with experiment. The surface electronic structure of MgO(100) is calculated self-consistently within the local-density approximation. It is found that states observed in a recent photoemission experiment outside the bulk allowed states are close to surface states.

Surface structure and structural point defects of liquid and amorphous aluminosilicate nanoparticles.

PubMed

Linh, Nguyen Ngoc; Hoang, Vo Van

2008-07-02

The surface structure of liquid and amorphous aluminosilicate nanoparticles of composition Al(2)O(3)·2SiO(2) has been investigated in a model of different sizes ranging from 2.0 to 5.0 nm with the Born-Mayer type pair potential under non-periodic boundary conditions. Models have been obtained by cooling from the melts at a constant density of 2.6 g cm(-3) via molecular dynamics (MD) simulation. The surface structure has been investigated via the coordination number, bond-angle distributions and structural point defects. Calculations show that surface effects on surface static and thermodynamic properties of models are significant according to the change in the number of Al atoms in the surface layers. Evolution of the local environment of oxygen in the surface shell of nanoparticles upon cooling from the melt toward the glassy state was also found and discussed. In addition, the nanosize dependence of the glass transition temperature was presented.

Surface structure and structural point defects of liquid and amorphous aluminosilicate nanoparticles

NASA Astrophysics Data System (ADS)

Linh, Nguyen Ngoc; Van Hoang, Vo

2008-07-01

The surface structure of liquid and amorphous aluminosilicate nanoparticles of composition Al2O3·2SiO2 has been investigated in a model of different sizes ranging from 2.0 to 5.0 nm with the Born-Mayer type pair potential under non-periodic boundary conditions. Models have been obtained by cooling from the melts at a constant density of 2.6 g cm-3 via molecular dynamics (MD) simulation. The surface structure has been investigated via the coordination number, bond-angle distributions and structural point defects. Calculations show that surface effects on surface static and thermodynamic properties of models are significant according to the change in the number of Al atoms in the surface layers. Evolution of the local environment of oxygen in the surface shell of nanoparticles upon cooling from the melt toward the glassy state was also found and discussed. In addition, the nanosize dependence of the glass transition temperature was presented.

Plasmodium knowlesi Skeleton-Binding Protein 1 Localizes to the 'Sinton and Mulligan' Stipplings in the Cytoplasm of Monkey and Human Erythrocytes.

PubMed

Lucky, Amuza Byaruhanga; Sakaguchi, Miako; Katakai, Yuko; Kawai, Satoru; Yahata, Kazuhide; Templeton, Thomas J; Kaneko, Osamu

2016-01-01

The malaria parasite, Plasmodium, exports protein products to the infected erythrocyte to introduce modifications necessary for the establishment of nutrient acquisition and surface display of host interaction ligands. Erythrocyte remodeling impacts parasite virulence and disease pathology and is well documented for the human malaria parasite Plasmodium falciparum, but has been less described for other Plasmodium species. For P. falciparum, the exported protein skeleton-binding protein 1 (PfSBP1) is involved in the trafficking of erythrocyte surface ligands and localized to membranous structures within the infected erythrocyte, termed Maurer's clefts. In this study, we analyzed SBP1 orthologs across the Plasmodium genus by BLAST analysis and conserved gene synteny, which were also recently described by de Niz et al. (2016). To evaluate the localization of an SBP1 ortholog, we utilized the zoonotic malaria parasite, Plasmodium knowlesi. Immunofluorescence assay of transgenic P. knowlesi parasites expressing epitope-tagged recombinant PkSBP1 revealed a punctate staining pattern reminiscent of Maurer's clefts, following infection of either monkey or human erythrocytes. The recombinant PkSBP1-positive puncta co-localized with Giemsa-stained structures, known as 'Sinton and Mulligan' stipplings. Immunoelectron microscopy also showed that recombinant PkSBP1 localizes within or on the membranous structures akin to the Maurer's clefts. The recombinant PkSBP1 expressed in P. falciparum-infected erythrocytes co-localized with PfSBP1 at the Maurer's clefts, indicating an analogous trafficking pattern. A member of the P. knowlesi 2TM protein family was also expressed and localized to membranous structures in infected monkey erythrocytes. These results suggest that the trafficking machinery and induced erythrocyte cellular structures of P. knowlesi are similar following infection of both monkey and human erythrocytes, and are conserved with P. falciparum.

Seamless growth of a supramolecular carpet

PubMed Central

Kim, Ju-Hyung; Ribierre, Jean-Charles; Yang, Yu Seok; Adachi, Chihaya; Kawai, Maki; Jung, Jaehoon; Fukushima, Takanori; Kim, Yousoo

2016-01-01

Organic/metal interfaces play crucial roles in the formation of intermolecular networks on metal surfaces and the performance of organic devices. Although their purity and uniformity have profound effects on the operation of organic devices, the formation of organic thin films with high interfacial uniformity on metal surfaces has suffered from the intrinsic limitation of molecular ordering imposed by irregular surface structures. Here we demonstrate a supramolecular carpet with widely uniform interfacial structure and high adaptability on a metal surface via a one-step process. The high uniformity is achieved with well-balanced interfacial interactions and site-specific molecular rearrangements, even on a pre-annealed amorphous gold surface. Co-existing electronic structures show selective availability corresponding to the energy region and the local position of the system. These findings provide not only a deeper insight into organic thin films with high structural integrity, but also a new way to tailor interfacial geometric and electronic structures. PMID:26839053

Fluid absorption solar energy receiver

NASA Technical Reports Server (NTRS)

Bair, Edward J.

1993-01-01

A conventional solar dynamic system transmits solar energy to the flowing fluid of a thermodynamic cycle through structures which contain the gas and thermal energy storage material. Such a heat transfer mechanism dictates that the structure operate at a higher temperature than the fluid. This investigation reports on a fluid absorption receiver where only a part of the solar energy is transmitted to the structure. The other part is absorbed directly by the fluid. By proportioning these two heat transfer paths the energy to the structure can preheat the fluid, while the energy absorbed directly by the fluid raises the fluid to its final working temperature. The surface temperatures need not exceed the output temperature of the fluid. This makes the output temperature of the gas the maximum temperature in the system. The gas can have local maximum temperatures higher than the output working temperature. However local high temperatures are quickly equilibrated, and since the gas does not emit radiation, local high temperatures do not result in a radiative heat loss. Thermal radiation, thermal conductivity, and heat exchange with the gas all help equilibrate the surface temperature.

Structure and Spectroscopy of Buried Interfaces in Organic Thin Films and Colloids

DTIC Science & Technology

2012-03-01

A systematic study of adsorption of linear acenes, from benzene to pentacene , on metal surfaces has been conducted using Temperature Programmed...inter- adsorbate repulsive interaction resulted from local dipole moment at the adsorption site induced by the adsorbate-surface charge transfer...adsorbate interactions resulting from a local dipole moment of 4.3 D at the adsorbate-substrate complex. The interface dipole of naphthalene on Ag is 51

Earthquake disaster mitigation of Lembang Fault West Java with electromagnetic method

NASA Astrophysics Data System (ADS)

Widodo

2015-04-01

The Lembang fault is located around eight kilometers from Bandung City, West Java, Indonesia. The existence of this fault runs through densely populated settlement and tourism area. It is an active fault structure with increasing seismic activity where the 28 August 2011 earthquake occurred. The seismic response at the site is strongly influenced by local geological conditions. The ambient noise measurements from the western part of this fault give strong implication for a complex 3-D tectonic setting. Hence, near surface Electromagnetic (EM) measurements are carried out to understand the location of the local active fault of the research area. Hence, near surface EM measurements are carried out to understand the location of the local active fault and the top of the basement structure of the research area. The Transientelectromagnetic (TEM) measurements are carried out along three profiles, which include 35 TEM soundings. The results indicate that TEM data give detailed conductivity distribution of fault structure in the study area.

Earthquake disaster mitigation of Lembang Fault West Java with electromagnetic method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Widodo, E-mail: widodo@gf.itb.ac.id

The Lembang fault is located around eight kilometers from Bandung City, West Java, Indonesia. The existence of this fault runs through densely populated settlement and tourism area. It is an active fault structure with increasing seismic activity where the 28 August 2011 earthquake occurred. The seismic response at the site is strongly influenced by local geological conditions. The ambient noise measurements from the western part of this fault give strong implication for a complex 3-D tectonic setting. Hence, near surface Electromagnetic (EM) measurements are carried out to understand the location of the local active fault of the research area. Hence,more » near surface EM measurements are carried out to understand the location of the local active fault and the top of the basement structure of the research area. The Transientelectromagnetic (TEM) measurements are carried out along three profiles, which include 35 TEM soundings. The results indicate that TEM data give detailed conductivity distribution of fault structure in the study area.« less

Joint Inversion of Phase and Amplitude Data of Surface Waves for North American Upper Mantle

NASA Astrophysics Data System (ADS)

Hamada, K.; Yoshizawa, K.

2015-12-01

For the reconstruction of the laterally heterogeneous upper-mantle structure using surface waves, we generally use phase delay information of seismograms, which represents the average phase velocity perturbation along a ray path, while the amplitude information has been rarely used in the velocity mapping. Amplitude anomalies of surface waves contain a variety of information such as anelastic attenuation, elastic focusing/defocusing, geometrical spreading, and receiver effects. The effects of elastic focusing/defocusing are dependent on the second derivative of phase velocity across the ray path, and thus, are sensitive to shorter-wavelength structure than the conventional phase data. Therefore, suitably-corrected amplitude data of surface waves can be useful for improving the lateral resolution of phase velocity models. In this study, we collect a large-number of inter-station phase velocity and amplitude ratio data for fundamental-mode surface waves with a non-linear waveform fitting between two stations of USArray. The measured inter-station phase velocity and amplitude ratios are then inverted simultaneously for phase velocity maps and local amplification factor at receiver locations in North America. The synthetic experiments suggest that, while the phase velocity maps derived from phase data only reflect large-scale tectonic features, those from phase and amplitude data tend to exhibit better recovery of the strength of velocity perturbations, which emphasizes local-scale tectonic features with larger lateral velocity gradients; e.g., slow anomalies in Snake River Plain and Rio Grande Rift, where significant local amplification due to elastic focusing are observed. Also, the spatial distribution of receiver amplification factor shows a clear correlation with the velocity structure. Our results indicate that inter-station amplitude-ratio data can be of help in reconstructing shorter-wavelength structures of the upper mantle.

Complementary structure for designer localized surface plasmons

NASA Astrophysics Data System (ADS)

Gao, Zhen; Gao, Fei; Zhang, Youming; Zhang, Baile

2015-11-01

Magnetic localized surface plasmons (LSPs) supported on metallic structures corrugated by very long and curved grooves have been recently proposed and demonstrated on an extremely thin metallic spiral structure (MSS) in the microwave regime. However, the mode profile for the magnetic LSPs was demonstrated by measuring only the electric field, not the magnetic field. Here, based on Babinet's principle, we propose a Babinet-inverted, or complementary MSS whose electric/magnetic mode profiles match the magnetic/electric mode profiles of MSS. This complementarity of mode profiles allows mapping the magnetic field distribution of magnetic LSP mode profile on MSS by measuring the electric field distribution of the corresponding mode on complementary MSS. Experiment at microwave frequencies also demonstrate the use of complementary MSS in sensing refractive-index change in the environment.

Coherent Structures and Evolution of Vorticity in Short-Crested Breaking Surface Waves

NASA Astrophysics Data System (ADS)

Kirby, James; Derakhti, Morteza

2017-11-01

We employ a multi-phase LES/VOF code to study turbulence and coherent structures generated during breaking of short-crested surface water waves. We examine the evolution of coherent vortex structures evolving at the scale of the width of the breaking event, and their long-time interaction with smaller vortex loops formed by the local instability of the breaking crest. Long-time results are often characterized by the detachment of the larger scale vortex loop from the surface and formation of a closed vortex ring. The evolution of circulation for the vortical flow field is examined. The initial concentration of forcing close to the free surface leads to spatial distributions of both span-wise and vertical vorticity distributions which are concentrated close to the surface. This result, which persists into shallow water, is at odds with the basic simplicity of the Peregrine mechanism, suggesting that even shallow flows such as the surf zone should be regarded as being forced (in dissipative situations) by a wave-induced surface stress rather than a uniform-over-depth body force. The localized forcing leads to the development of a complex pattern of stream-wise vorticity, comparable in strength to the vertical and span-wise components, and also persist into shallow water. NSF OCE-1435147.

ECE-imaging of the H-mode pedestal (invited).

PubMed

Tobias, B J; Austin, M E; Boom, J E; Burrell, K H; Classen, I G J; Domier, C W; Luhmann, N C; Nazikian, R; Snyder, P B

2012-10-01

A synthetic diagnostic has been developed that reproduces the highly structured electron cyclotron emission (ECE) spectrum radiated from the edge region of H-mode discharges. The modeled dependence on local perturbations of the equilibrium plasma pressure allows for interpretation of ECE data for diagnosis of local quantities. Forward modeling of the diagnostic response in this region allows for improved mapping of the observed fluctuations to flux surfaces within the plasma, allowing for the poloidal mode number of coherent structures to be resolved. In addition, other spectral features that are dependent on both T(e) and n(e) contain information about pedestal structure and the electron energy distribution of localized phenomena, such as edge filaments arising during edge-localized mode (ELM) activity.

Stress Analysis of Bolted, Segmented Cylindrical Shells Exhibiting Flange Mating-Surface Waviness

NASA Technical Reports Server (NTRS)

Knight, Norman F., Jr.; Phillips, Dawn R.; Raju, Ivatury S.

2009-01-01

Bolted, segmented cylindrical shells are a common structural component in many engineering systems especially for aerospace launch vehicles. Segmented shells are often needed due to limitations of manufacturing capabilities or transportation issues related to very long, large-diameter cylindrical shells. These cylindrical shells typically have a flange or ring welded to opposite ends so that shell segments can be mated together and bolted to form a larger structural system. As the diameter of these shells increases, maintaining strict fabrication tolerances for the flanges to be flat and parallel on a welded structure is an extreme challenge. Local fit-up stresses develop in the structure due to flange mating-surface mismatch (flange waviness). These local stresses need to be considered when predicting a critical initial flaw size. Flange waviness is one contributor to the fit-up stress state. The present paper describes the modeling and analysis effort to simulate fit-up stresses due to flange waviness in a typical bolted, segmented cylindrical shell. Results from parametric studies are presented for various flange mating-surface waviness distributions and amplitudes.

Buried and accessible surface area control intrinsic protein flexibility.

PubMed

Marsh, Joseph A

2013-09-09

Proteins experience a wide variety of conformational dynamics that can be crucial for facilitating their diverse functions. How is the intrinsic flexibility required for these motions encoded in their three-dimensional structures? Here, the overall flexibility of a protein is demonstrated to be tightly coupled to the total amount of surface area buried within its fold. A simple proxy for this, the relative solvent-accessible surface area (Arel), therefore shows excellent agreement with independent measures of global protein flexibility derived from various experimental and computational methods. Application of Arel on a large scale demonstrates its utility by revealing unique sequence and structural properties associated with intrinsic flexibility. In particular, flexibility as measured by Arel shows little correspondence with intrinsic disorder, but instead tends to be associated with multiple domains and increased α-helical structure. Furthermore, the apparent flexibility of monomeric proteins is found to be useful for identifying quaternary-structure errors in published crystal structures. There is also a strong tendency for the crystal structures of more flexible proteins to be solved to lower resolutions. Finally, local solvent accessibility is shown to be a primary determinant of local residue flexibility. Overall, this work provides both fundamental mechanistic insight into the origin of protein flexibility and a simple, practical method for predicting flexibility from protein structures. © 2013 Elsevier Ltd. All rights reserved.

Grazing incidence X-ray absorption characterization of amorphous Zn-Sn-O thin film

NASA Astrophysics Data System (ADS)

Moffitt, S. L.; Ma, Q.; Buchholz, D. B.; Chang, R. P. H.; Bedzyk, M. J.; Mason, T. O.

2016-05-01

We report a surface structure study of an amorphous Zn-Sn-O (a-ZTO) transparent conducting film using the grazing incidence X-ray absorption spectroscopy technique. By setting the measuring angles far below the critical angle at which the total external reflection occurs, the details of the surface structure of a film or bulk can be successfully accessed. The results show that unlike in the film where Zn is severely under coordinated (N < 4), it is fully coordinated (N = 4) near the surface while the coordination number around Sn is slightly smaller near the surface than in the film. Despite a 30% Zn doping, the local structure in the film is rutile-like.

Hierarchical laser-induced periodic surface structures induced by femtosecond laser on the surface of a ZnO film

NASA Astrophysics Data System (ADS)

Wang, Shaojun; Jiang, Lan; Han, Weina; Hu, Jie; Li, Xiaowei; Wang, Qingsong; Lu, Yongfeng

2018-05-01

We realize hierarchical laser-induced periodic surface structures (LIPSSs) on the surface of a ZnO thin film in a single step by the irradiation of femtosecond laser pulses. The structures are characterized by the high-spatial-frequency LIPSSs (HSFLs) formed on the abnormal bumped low-spatial-frequency LIPSSs (LSFLs). Localized electric-field enhancement based on the initially formed LSFLs is proposed as a potential mechanism for the formation of HSFLs. The simulation results through the finite-difference time-domain method show good agreement with experiments. Furthermore, the crucial role of the LSFLs in the formation of HSFLs is validated by an elaborate experimental design with preprocessed HSFLs.

Theoretical analyses of localized surface plasmon resonance spectrum with nanoparticles imprinted polymers

NASA Astrophysics Data System (ADS)

Li, Hong; Peng, Wei; Wang, Yanjie; Hu, Lingling; Liang, Yuzhang; Zhang, Xinpu; Yao, Wenjuan; Yu, Qi; Zhou, Xinlei

2011-12-01

Optical sensors based on nanoparticles induced Localized Surface Plasmon Resonance are more sensitive to real-time chemical and biological sensing, which have attracted intensive attentions in many fields. In this paper, we establish a simulation model based on nanoparticles imprinted polymer to increase sensitivity of the LSPR sensor by detecting the changes of Surface Plasmon Resonance signals. Theoretical analysis and numerical simulation of parameters effects to absorption peak and light field distribution are highlighted. Two-dimensional simulated color maps show that LSPR lead to centralization of the light energy around the gold nanoparticles, Transverse Magnetic wave and total reflection become the important factors to enhance the light field in our simulated structure. Fast Fourier Transfer analysis shows that the absorption peak of the surface plasmon resonance signal resulted from gold nanoparticles is sharper while its wavelength is bigger by comparing with silver nanoparticles; a double chain structure make the amplitude of the signals smaller, and make absorption wavelength longer; the absorption peak of enhancement resulted from nanopore arrays has smaller wavelength and weaker amplitude in contrast with nanoparticles. These simulation results of the Localized Surface Plasmon Resonance can be used as an enhanced transduction mechanism for enhancement of sensitivity in recognition and sensing of target analytes in accordance with different requirements.

Rapid sampling of local minima in protein energy surface and effective reduction through a multi-objective filter

PubMed Central

2013-01-01

Background Many problems in protein modeling require obtaining a discrete representation of the protein conformational space as an ensemble of conformations. In ab-initio structure prediction, in particular, where the goal is to predict the native structure of a protein chain given its amino-acid sequence, the ensemble needs to satisfy energetic constraints. Given the thermodynamic hypothesis, an effective ensemble contains low-energy conformations which are similar to the native structure. The high-dimensionality of the conformational space and the ruggedness of the underlying energy surface currently make it very difficult to obtain such an ensemble. Recent studies have proposed that Basin Hopping is a promising probabilistic search framework to obtain a discrete representation of the protein energy surface in terms of local minima. Basin Hopping performs a series of structural perturbations followed by energy minimizations with the goal of hopping between nearby energy minima. This approach has been shown to be effective in obtaining conformations near the native structure for small systems. Recent work by us has extended this framework to larger systems through employment of the molecular fragment replacement technique, resulting in rapid sampling of large ensembles. Methods This paper investigates the algorithmic components in Basin Hopping to both understand and control their effect on the sampling of near-native minima. Realizing that such an ensemble is reduced before further refinement in full ab-initio protocols, we take an additional step and analyze the quality of the ensemble retained by ensemble reduction techniques. We propose a novel multi-objective technique based on the Pareto front to filter the ensemble of sampled local minima. Results and conclusions We show that controlling the magnitude of the perturbation allows directly controlling the distance between consecutively-sampled local minima and, in turn, steering the exploration towards conformations near the native structure. For the minimization step, we show that the addition of Metropolis Monte Carlo-based minimization is no more effective than a simple greedy search. Finally, we show that the size of the ensemble of sampled local minima can be effectively and efficiently reduced by a multi-objective filter to obtain a simpler representation of the probed energy surface. PMID:24564970

Using Minimum-Surface Bodies for Iteration Space Partitioning

NASA Technical Reports Server (NTRS)

Frumlin, Michael; VanderWijngaart, Rob F.; Biegel, Bryan (Technical Monitor)

2001-01-01

A number of known techniques for improving cache performance in scientific computations involve the reordering of the iteration space. Some of these reorderings can be considered as coverings of the iteration space with the sets having good surface-to-volume ratio. Use of such sets reduces the number of cache misses in computations of local operators having the iteration space as a domain. We study coverings of iteration spaces represented by structured and unstructured grids. For structured grids we introduce a covering based on successive minima tiles of the interference lattice of the grid. We show that the covering has good surface-to-volume ratio and present a computer experiment showing actual reduction of the cache misses achieved by using these tiles. For unstructured grids no cache efficient covering can be guaranteed. We present a triangulation of a 3-dimensional cube such that any local operator on the corresponding grid has significantly larger number of cache misses than a similar operator on a structured grid.

Imaging and reconstruction of cell cortex structures near the cell surface

NASA Astrophysics Data System (ADS)

Jin, Luhong; Zhou, Xiaoxu; Xiu, Peng; Luo, Wei; Huang, Yujia; Yu, Feng; Kuang, Cuifang; Sun, Yonghong; Liu, Xu; Xu, Yingke

2017-11-01

Total internal reflection fluorescence microscopy (TIRFM) provides high optical sectioning capability and superb signal-to-noise ratio for imaging of cell cortex structures. The development of multi-angle (MA)-TIRFM permits high axial resolution imaging and reconstruction of cellular structures near the cell surface. Cytoskeleton is composed of a network of filaments, which are important for maintenance of cell function. The high-resolution imaging and quantitative analysis of filament organization would contribute to our understanding of cytoskeleton regulation in cell. Here, we used a custom-developed MA-TIRFM setup, together with stochastic photobleaching and single molecule localization method, to enhance the lateral resolution of TIRFM imaging to about 100 nm. In addition, we proposed novel methods to perform filament segmentation and 3D reconstruction from MA-TIRFM images. Furthermore, we applied these methods to study the 3D localization of cortical actin and microtubule structures in U373 cancer cells. Our results showed that cortical actins localize ∼ 27 nm closer to the plasma membrane when compared with microtubules. We found that treatment of cells with chemotherapy drugs nocodazole and cytochalasin B disassembles cytoskeletal network and induces the reorganization of filaments towards the cell periphery. In summary, this study provides feasible approaches for 3D imaging and analyzing cell surface distribution of cytoskeletal network. Our established microscopy platform and image analysis toolkits would facilitate the study of cytoskeletal network in cells.

M553 sphere forming experiment: Pure nickel specimen evaluation

NASA Technical Reports Server (NTRS)

Johnson, P. C.; Peters, E. T.

1973-01-01

A region or cap of very fine two-dimensional surface growth structure was observed at the top of three of the six pure nickel flight specimens. Such two-dimensional surface growth structures have been observed both on the ground-based specimens and on other surface areas of the flight specimens. However, the fine structures observed on the three flight samples are at least an order of magnitude finer than those previously observed, and resemble similar localized, fine, two-dimensional surface structures observed in both ground and flight specimens for the nickel alloys. The two-dimensional growth areas consist primarily of fine equiaxed grains, specimen SL-2.6, fine dendrites, specimen SL-2.5, or a core of fine equiaxed grains surrounded by a ring of fine dendrites, specimen SL-1.9.

Localized surface plasmon polariton resonance in holographically structured Al-doped ZnO

DOE Office of Scientific and Technical Information (OSTI.GOV)

George, David; Lowell, David; Mao, Michelle

2016-07-28

In this paper, we studied the localized surface plasmon polariton (SPP) resonance in hole arrays in transparent conducting aluminum-doped zinc oxide (AZO). CMOS-compatible fabrication process was demonstrated for the AZO devices. The localized SPP resonance was observed and confirmed by electromagnetic simulations. Using a standing wave model, the observed SPP was dominated by the standing-wave resonance along (1,1) direction in square lattices. This research lays the groundwork for a fabrication technique that can contribute to the core technology of future integrated photonics through its extension into tunable conductive materials.

Space Weathering Impact on Solar System Surfaces and Planetary Mission Science

NASA Technical Reports Server (NTRS)

Cooper, John F.

2011-01-01

We often look "through a glass, darkly" at solar system bodies with tenuous atmospheres and direct surface exposure to the local space environment. Space weathering exposure acts via universal space-surface interaction processes to produce a thin patina of outer material covering, potentially obscuring endogenic surface materials of greatest interest for understanding origins and interior evolution. Examples of obscuring exogenic layers are radiation crusts on cometary nuclei and iogenic components of sulfate hydrate deposits on the trailing hemisphere of Europa. Weathering processes include plasma ion implantation into surfaces, sputtering by charged particles and solar ultraviolet photons, photolytic chemistry driven by UV irradiation, and radiolytic chemistry evolving from products of charged particle irradiation. Regolith structure from impacts, and underlying deeper structures from internal evolution, affects efficacy of certain surface interactions, e.g. sputtering as affected by porosity and surface irradiation dosage as partly attenuated by local topographic shielding. These processes should be regarded for mission science planning as potentially enabling, e.g. since direct surface sputtering, and resultant surface-bound exospheres, can provide in-situ samples of surface composition to ion and neutral mass spectrometers on orbital spacecraft. Sample return for highest sensitivity compOSitional and structural analyses at Earth will usually be precluded by limited range of surface sampling, long times for return, and high cost. Targeted advancements in instrument technology would be more cost efficient for local remote and in-situ sample analysis. More realistic laboratory simulations, e.g. for bulk samples, are needed to interpret mission science observations of weathered surfaces. Space environment effects on mission spacecraft and science operations must also be specified and mitigated from the hourly to monthly changes in space weather and from longer term (e.g., solar cycle) evolution of space climate. Capable instrumentation on planetary missions can and should be planned to contribute to knowledge of interplanetary space environments. Evolving data system technologies such as virtual observatories should be explored for more interdisciplinary application to the science of planetary surface, atmospheric, magnetospheric, and interplanetary interactions.

Heat and mass transfer rates during flow of dissociated hydrogen gas over graphite surface

NASA Technical Reports Server (NTRS)

Nema, V. K.; Sharma, O. P.

1986-01-01

To improve upon the performance of chemical rockets, the nuclear reactor has been applied to a rocket propulsion system using hydrogen gas as working fluid and a graphite-composite forming a part of the structure. Under the boundary layer approximation, theoretical predictions of skin friction coefficient, surface heat transfer rate and surface regression rate have been made for laminar/turbulent dissociated hydrogen gas flowing over a flat graphite surface. The external stream is assumed to be frozen. The analysis is restricted to Mach numbers low enough to deal with the situation of only surface-reaction between hydrogen and graphite. Empirical correlations of displacement thickness, local skin friction coefficient, local Nusselt number and local non-dimensional heat transfer rate have been obtained. The magnitude of the surface regression rate is found low enough to ensure the use of graphite as a linear or a component of the system over an extended period without loss of performance.

Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians.

PubMed

Zheng, Jingjing; Frisch, Michael J

2017-12-12

An efficient geometry optimization algorithm based on interpolated potential energy surfaces with iteratively updated Hessians is presented in this work. At each step of geometry optimization (including both minimization and transition structure search), an interpolated potential energy surface is properly constructed by using the previously calculated information (energies, gradients, and Hessians/updated Hessians), and Hessians of the two latest geometries are updated in an iterative manner. The optimized minimum or transition structure on the interpolated surface is used for the starting geometry of the next geometry optimization step. The cost of searching the minimum or transition structure on the interpolated surface and iteratively updating Hessians is usually negligible compared with most electronic structure single gradient calculations. These interpolated potential energy surfaces are often better representations of the true potential energy surface in a broader range than a local quadratic approximation that is usually used in most geometry optimization algorithms. Tests on a series of large and floppy molecules and transition structures both in gas phase and in solutions show that the new algorithm can significantly improve the optimization efficiency by using the iteratively updated Hessians and optimizations on interpolated surfaces.

Polarization-Directed Surface Plasmon Polariton Launching

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gong, Yu; Joly, Alan G.; El-Khoury, Patrick Z.

The relative intensities of propagating surface plasmons (PSPs) simultaneously launched from opposing edges of a symmetric trench structure etched into a silver thin film may be controllably varied by tuning the linear polarization of the driving field. This is demonstrated through transient multiphoton photoemission electron microscopy measurements performed using a pair of spatially separated phase-locked femtosecond pulses. Our measurements are rationalized using finite-difference time domain simulations, which reveal that the coupling efficiency into the PSP modes is inversely proportional to the magnitude of the localized surface plasmon fields excited at the trench edges. Additional experiments on single step edges alsomore » show asymmetric PSP launching with respect to polarization, analogous to the trench results. Our combined experimental and computational results allude to the interplay between localized and propagating surface plasmon modes in the trench; strong coupling to the localized modes at the edges correlates to weak coupling to the PSP modes. Simultaneous excitation of the electric fields localized at both edges of the trench results in complex interactions between the right- and left-side PSP modes with Fabry-Perot and cylindrical modes. This results in a trench width-dependent PSP intensity ratio using otherwise identical driving fields. A systematic exploration of polarization directed PSP launching from a series of trench structures reveals an optimal PSP contrast ratio of 4.2 using a 500 nm-wide trench.« less

Scaling behavior studies of Ar{sup +} ion irradiated ripple structured mica surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Metya, Amaresh, E-mail: amaresh.metya@saha.ac.in; Ghose, Debabrata, E-mail: amaresh.metya@saha.ac.in

We have studied scaling behavior of ripple structured mica surfaces. Clean mica (001) surface is sputtered by 500 eV Ar{sup +} ion beam at 40° incidence angle for different time ranging from 28 minutes to 245 minutes to form ripples on it. The scaling of roughness of sputtered surface characterized by AFM is observed into two regime here; one is super roughening which is for above the crossover bombardment time (i.e, t{sub x} ≥ 105 min) with the scaling exponents α = α{sub s} = 1.45 ± 0.03, α{sub local} = 0.87 ± 0.03, β = 1.81 ± 0.01, β{submore » local} = 1.67 ± 0.07 and another is a new type of scaling dynamics for t{sub x} ≤ 105 min with the scaling exponents α = 0.95 (calculated), α{sub s} = 1.45 ± 0.03, α{sub local} = 0.87 ± 0.03, β = 1.81 ± 0.01, β{sub local} = 1.67 ± 0.07. In the super roughening scaling dynamics, two types of power law dependency is observed on spatial frequency of morphology (k): for higher k values PSD ∼ k{sup −4} describing diffusion controlled smoothening and for lower k values PSD ∼ k{sup −2} reflecting kinetic roughening.« less

Distinct local structure of superconducting Ca10M4As8(Fe2As2)5 (M =Pt ,Ir)

NASA Astrophysics Data System (ADS)

Paris, E.; Wakita, T.; Proux, O.; Yokoya, T.; Kudo, K.; Mitsuoka, D.; Kimura, T.; Fujimura, K.; Nishimoto, N.; Ioka, S.; Nohara, M.; Mizokawa, T.; Saini, N. L.

2017-12-01

We have studied the local structure of superconducting Ca10Pt4As8(Fe2As2)5 (Pt10418) and Ca10Ir4As8(Fe2As2)5 (Ir10418) iron arsenides, showing different transition temperatures (Tc=38 and 16 K, respectively), by polarized Fe K -edge extended x-ray absorption fine-structure measurements. Despite the similar average crystal structures, the local structures of the FeAs4 tetrahedra in the two compounds are found to be very different. The FeAs4 in Pt10418 is close to a regular tetrahedron, while it deviates largely in Ir10418. The Fe-Fe correlations in the two compounds are characterized by similar bond-length characteristics; however, the static disorder in Pt10418 is significantly lower than that in Ir10418. The results suggest that the optimized local structure and reduced disorder are the reasons for higher Tc and well-defined electronic states in Pt10418 unlike Ir10418 showing the coexistence of glassy and normal electrons at the Fermi surface, and hence provide direct evidence of the local-structure-driven optimization of the electronic structure and superconductivity in iron arsenides.

Final Technical Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dr. Asok K. Ray

2012-05-22

During the past decades, considerable theoretical efforts have been devoted to studying the electronic and geometric structures and related properties of surfaces. Such efforts are particularly important for systems like the actinides for which experimental work is relatively difficult to perform due to material problems and toxicity. The actinides are characterized by a gradual filling of the 5f-electron shell with the degree of localization increasing with the atomic number Z along the last series of the periodic table. The open shell of the 5f electrons determines the atomic, molecular, and solid state properties of the actinide elements and their compoundsmore » and understanding the quantum mechanics of the 5f electrons is the defining issue in the chemistry and physics of actinide elements. These elements are also characterized by the increasing prominence of relativistic effects and their studies can, in fact, help us understand the role of relativity throughout the periodic table. However, the electronic and geometric structures of the actinides, specifically the trans-uranium actinides and the roles of the 5f electrons in chemical bonding are still not well understood. This is crucial not only for our understanding of the actinides but also for the fact that the actinides constitute 'the missing link' between the d transition elements and the lanthanides. The 5f orbitals have properties intermediate between those of localized 4f and delocalized 3d orbitals. Thus, a proper understanding of the actinides will help us understand the behavior of the lanthanides and transition metals as well. In fact, there is an urgent need for continued extensive and detailed theoretical research in this area to provide significant and deep understandings of the electronic and geometric structures of the actinides. In this work, we have performed electronic structure studies for plutonium (Pu), americium (Am), and curium (Cm) surfaces, and molecular adsorptions on Pu and Am surfaces. In particular, the region at the boundary of Pu and Am, is widely believed to be the crossover region between d-like itinerant and f-like localized behavior The eventual goal is a complete understanding of the surface chemistry and physics processes of all actinide surfaces, defining the chemistry and physics of such heavy elements. Among the actinides, plutonium, with five 5f electrons in the solid state, is arguably the most complex, fascinating, and enigmatic element known to mankind and has attracted extraordinary scientific and technological interests because of its unique properties, generating a significant body of research in diverse areas, including superconductivity. Pu has, at least, six stable allotropes between room temperature and melting at atmospheric pressure, indicating that the valence electrons can hybridize into a number of complex bonding arrangements. Central and critical questions relate to the electronic structure, localization of the 5f electrons and the magnetism of Pu. For the light-actinides, from Th to Pu, the 5f electrons are believed to be delocalized, hybridizing with the 6d and 7s electrons. For the heavier actinides, Am and beyond, the 5f electrons are localized with the 5f orbitals progressively lower in energy relative to the 6d configuration. Hence, Pu is in a position where the 5f electronic behavior changes from itinerant to localized. As far as magnetism is concerned, a majority of the theoretical calculations continues to claim the existence of magnetism while almost all the experimental results do not find any support for such claims. The second element of interest to us, namely americium, occupies a central position in the actinide series with respect to the involvement of 5f electrons in metallic bonding. It is widely believed that the 5f electrons in Am are localized and that Am undergoes a series of crystallographic phase changes with pressure. Fully-relativistic all electron surface studies of the different phases of Am, initially for the dhcp and the fcc surfaces, can and have provided us with valuable information about chemical bonding in Am and the transitions from f-electron delocalization to f-electron localization in trans-uranium compounds. In particular, a comparative study of the electronic structures of the Pu and Am surfaces using the techniques of all-electron modern density functional theory and beyond can provide significant information about the role of 5f electrons in bond formation as also the localization of the 5f electrons, matters of considerable controversies. The change from metallic 5f bonding into local-moment nonbonding configurations that takes place between Pu and Am is rather unique in the periodic table and is at the very heart of our understanding of electronic structure. We believe that, considering the narrow bandwidth of surface states, any transition from itinerant to localized behavior first takes place at the actinide surfaces with possible reconstructions.« less

Local dynamics of glass-forming polystyrene thin films from atomistic simulation

NASA Astrophysics Data System (ADS)

Zhou, Yuxing; Milner, Scott

Despite a wide technological application ranging from protective coatings to organic solar cells, there still no consensus on the mechanism for the glass transition in polymer thin films a manifestation of the infamous glass problem under confinement. Many experimental and computational studies have observed a large deviation of nanoscale dynamical properties in thin films from the corresponding properties in bulk. In this work, we perform extensive united-atom simulations on atactic polystyrene free-standing thin films near the glass transition temperature and focus on the effect of free surface on the local dynamics. We study the segmental dynamics as a function of distance from the surface for different temperatures, from which relaxation time and thereby local Tg is obtained for each layer. We find the dynamics near free surface is not only enhanced but becomes less strongly temperature dependent as Tg is approached compared to the bulk. We find an increasing length scale associated with mobility propagation from the free surface as temperature decreases, but no correlation between local structure and enhanced relaxation rates near the surface, consistent with studies on bead-spring chains.

Identifying local structural states in atomic imaging by computer vision

DOE Office of Scientific and Technical Information (OSTI.GOV)

Laanait, Nouamane; Ziatdinov, Maxim; He, Qian

The availability of atomically resolved imaging modalities enables an unprecedented view into the local structural states of materials, which manifest themselves by deviations from the fundamental assumptions of periodicity and symmetry. Consequently, approaches that aim to extract these local structural states from atomic imaging data with minimal assumptions regarding the average crystallographic configuration of a material are indispensable to advances in structural and chemical investigations of materials. Here, we present an approach to identify and classify local structural states that is rooted in computer vision. This approach introduces a definition of a structural state that is composed of both localmore » and non-local information extracted from atomically resolved images, and is wholly untethered from the familiar concepts of symmetry and periodicity. Instead, this approach relies on computer vision techniques such as feature detection, and concepts such as scale-invariance. We present the fundamental aspects of local structural state extraction and classification by application to simulated scanning transmission electron microscopy images, and analyze the robustness of this approach in the presence of common instrumental factors such as noise, limited spatial resolution, and weak contrast. Finally, we apply this computer vision-based approach for the unsupervised detection and classification of local structural states in an experimental electron micrograph of a complex oxides interface, and a scanning tunneling micrograph of a defect engineered multilayer graphene surface.« less

Identifying local structural states in atomic imaging by computer vision

DOE PAGES

Laanait, Nouamane; Ziatdinov, Maxim; He, Qian; ...

2016-11-02

The availability of atomically resolved imaging modalities enables an unprecedented view into the local structural states of materials, which manifest themselves by deviations from the fundamental assumptions of periodicity and symmetry. Consequently, approaches that aim to extract these local structural states from atomic imaging data with minimal assumptions regarding the average crystallographic configuration of a material are indispensable to advances in structural and chemical investigations of materials. Here, we present an approach to identify and classify local structural states that is rooted in computer vision. This approach introduces a definition of a structural state that is composed of both localmore » and non-local information extracted from atomically resolved images, and is wholly untethered from the familiar concepts of symmetry and periodicity. Instead, this approach relies on computer vision techniques such as feature detection, and concepts such as scale-invariance. We present the fundamental aspects of local structural state extraction and classification by application to simulated scanning transmission electron microscopy images, and analyze the robustness of this approach in the presence of common instrumental factors such as noise, limited spatial resolution, and weak contrast. Finally, we apply this computer vision-based approach for the unsupervised detection and classification of local structural states in an experimental electron micrograph of a complex oxides interface, and a scanning tunneling micrograph of a defect engineered multilayer graphene surface.« less

Photonics surface waves on metamaterials interfaces.

PubMed

Takayama, Osamu; Bogdanov, Andrey; Lavrinenko, Andrei V

2017-09-12

A surface wave (SW) in optics is a light wave, which is supported at an interface of two dissimilar media and propagates along the interface with its field amplitude exponentially decaying away from the boundary. The research on surface waves has been flourishing in last few decades thanks to their unique properties of surface sensitivity and field localization. These features have resulted in applications in nano-guiding, sensing, light-trapping and imaging based on the near-field techniques, contributing to the establishment of the nanophotonics as a field of research. Up to present, a wide variety of surface waves has been investigated in numerous material and structure settings. This paper reviews the recent progress and development in the physics of SWs localized at metamaterial interfaces, as well as bulk media in order to provide broader perspectives on optical surface waves in general. For each type of the surface waves, we discuss material and structural platforms. We mainly focus on experimental realizations in the visible and near-infrared wavelength ranges. We also address existing and potential application of SWs in chemical and biological sensing, and experimental excitation and characterization methods. © 2017 IOP Publishing Ltd.

Tuning the interaction between propagating and localized surface plasmons for surface enhanced Raman scattering in water for biomedical and environmental applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shioi, Masahiko, E-mail: shioi.masahiko@jp.panasonic.com; Department of Electric and Electronic Engineering, Graduate School of Engineering, Kobe University, Rokkodai, Nada, Kobe 657-8501; Jans, Hilde

With a view to biomedical and environmental applications, we investigate the plasmonic properties of a rectangular gold nanodisk array in water to boost surface enhanced Raman scattering (SERS) effects. To control the resonance wavelengths of the surface plasmon polariton and the localized surface plasmon, their dependence on the array period and diameter in water is studied in detail using a finite difference time domain method. A good agreement is obtained between calculated resonant wavelengths and those of gold nanodisk arrays fabricated using electron beam lithography. For the optimized structure, a SERS enhancement factor of 7.8 × 10{sup 7} is achieved in watermore » experimentally.« less

Size effects on rhodium nanoparticles related to hydrogen-storage capability.

PubMed

Song, Chulho; Yang, Anli; Sakata, Osami; Kumara, L S R; Hiroi, Satoshi; Cui, Yi-Tao; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

2018-06-06

To unveil the origin of the hydrogen-storage properties of rhodium nanoparticles (Rh NPs), we investigated the electronic and crystal structures of the Rh NPs using various synchrotron based X-ray techniques. Electronic structure studies revealed that the hydrogen-storage capability of Rh NPs could be attributed to their more unoccupied d-DOSs than that of the bulk near the Fermi level. Crystal structure studies indicated that lattice distortion and mean-square displacement increase while coordination number decreases with decreasing particle size and the hydrogen-absorption capability of Rh NPs improves to a greater extent with increased structural disorder in the local structure than with that in the mean structure. The smallest Rh NPs, having the largest structural disorder/increased vacancy spaces and the smallest coordination number, exhibited excellent hydrogen-storage capacity. Finally, from the bond-orientational order analysis, we confirmed that the localized disordering is distributed more over the surface part than the core part and hydrogen can be trapped on the surface part of Rh NPs which increases with a decrease in NP diameter.

Accelerating atomic structure search with cluster regularization

NASA Astrophysics Data System (ADS)

Sørensen, K. H.; Jørgensen, M. S.; Bruix, A.; Hammer, B.

2018-06-01

We present a method for accelerating the global structure optimization of atomic compounds. The method is demonstrated to speed up the finding of the anatase TiO2(001)-(1 × 4) surface reconstruction within a density functional tight-binding theory framework using an evolutionary algorithm. As a key element of the method, we use unsupervised machine learning techniques to categorize atoms present in a diverse set of partially disordered surface structures into clusters of atoms having similar local atomic environments. Analysis of more than 1000 different structures shows that the total energy of the structures correlates with the summed distances of the atomic environments to their respective cluster centers in feature space, where the sum runs over all atoms in each structure. Our method is formulated as a gradient based minimization of this summed cluster distance for a given structure and alternates with a standard gradient based energy minimization. While the latter minimization ensures local relaxation within a given energy basin, the former enables escapes from meta-stable basins and hence increases the overall performance of the global optimization.

Photoemission study of electronic structure of the half-metallic ferromagnet Co3Sn2S2

NASA Astrophysics Data System (ADS)

Holder, M.; Dedkov, Yu. S.; Kade, A.; Rosner, H.; Schnelle, W.; Leithe-Jasper, A.; Weihrich, R.; Molodtsov, S. L.

2009-05-01

Surface electronic structure of polycrystalline and single-crystalline samples of the half-metallic ferromagnet Co3Sn2S2 was studied by means of angle-resolved and core-level photoemissions. The experiments were performed in temperature regimes both above and below a Curie temperature of 176.9 K. The spectroscopic results are compared to local-spin density approximation band-structure calculations for the bulk samples. It is found that the surface sensitive experimental data are generally reproduced by the bulk computation suggesting that the theoretically predicted half-metallic properties of Co3Sn2S2 are retained at the surface.

Undefined freeform surfaces having deterministic structure: issues of their characterization for functionality and manufacture

NASA Astrophysics Data System (ADS)

Whitehouse, David J.

2016-09-01

There is an increasing use of surfaces which have structure, an increase in the use of freeform surfaces, and most importantly an increase in the number of surfaces having both characteristics. These can be called multi-function surfaces, where more than one function is helped by the geometrical features: the structure can help one, the freeform another. Alternatively, they can be complementary to optimize a single function, but in all cases both geometries are involved. This paper examines some of the problems posed by having such disparate geometries on one surface; in particular, the methods of characterization needed to help understand the functionality and also to some extent their manufacture. This involves investigating ways of expressing how local and global geometric features of undefined freeform surfaces might influence function and how surface structure on top of or in series with the freeform affects the nature of the characterization. Some methods have been found of identifying possible strategies for tackling the characterization problem, based in part on the principles of least action and on the way that nature has solved the marriage of flexible freeform geometry and structure on surfaces.

Local phase space and edge modes for diffeomorphism-invariant theories

NASA Astrophysics Data System (ADS)

Speranza, Antony J.

2018-02-01

We discuss an approach to characterizing local degrees of freedom of a subregion in diffeomorphism-invariant theories using the extended phase space of Donnelly and Freidel [36]. Such a characterization is important for defining local observables and entanglement entropy in gravitational theories. Traditional phase space constructions for subregions are not invariant with respect to diffeomorphisms that act at the boundary. The extended phase space remedies this problem by introducing edge mode fields at the boundary whose transformations under diffeomorphisms render the extended symplectic structure fully gauge invariant. In this work, we present a general construction for the edge mode symplectic structure. We show that the new fields satisfy a surface symmetry algebra generated by the Noether charges associated with the edge mode fields. For surface-preserving symmetries, the algebra is universal for all diffeomorphism-invariant theories, comprised of diffeomorphisms of the boundary, SL(2, ℝ) transformations of the normal plane, and, in some cases, normal shearing transformations. We also show that if boundary conditions are chosen such that surface translations are symmetries, the algebra acquires a central extension.

Interference techniques in fluorescence microscopy

NASA Astrophysics Data System (ADS)

Dogan, Mehmet

We developed a set of interference-based optical microscopy techniques to study biological structures through nanometer-scale axial localization of fluorescent biomarkers. Spectral self-interference fluorescence microscopy (SSFM) utilizes interference of direct and reflected waves emitted from fluorescent molecules in the vicinity of planar reflectors to reveal the axial position of the molecules. A comprehensive calculation algorithm based on Green's function formalism is presented to verify the validity of approximations used in a far-field approach that describes the emission of fluorescent markers near interfaces. Using the validated model, theoretical limits of axial localization were determined with emphasis given to numerical aperture (NA) dependence of localization uncertainty. SSFM was experimentally demonstrated in conformational analysis of nucleoproteins. In particular, interaction between surface-tethered 75-mer double strand DNA and integration host factor (IHF) protein was probed on Si-SiO2 substrates by determining the axial position of fluorescent labels attached to the free ends of DNA molecules. Despite its sub-nanometer precision axial localization capability, SSFM lacks high lateral resolution due to the low-NA requirement for planar reflectors. We developed a second technique, 4Pi-SSFM, which improves the lateral resolution of a conventional SSFM system by an order of magnitude while achieving nanometer-scale axial localization precision. Using two opposing high-NA objectives, fluorescence signal is interferometrically collected and spectral interference pattern is recorded. Axial position of emitters is found from analysis of the spectra. The 4Pi-SSFM technique was experimentally demonstrated by determining the surface profiles of fabricated glass surfaces and outer membranes of Shigella, a type of Gram-negative bacteria. A further discussion is presented to localize surface O antigen, which is an important oligosaccharide structure in the virulence mechanism of the Gram-negative bacteria, including E. coli and Shigella.

Calculation of smooth potential energy surfaces using local electron correlation methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mata, Ricardo A.; Werner, Hans-Joachim

2006-11-14

The geometry dependence of excitation domains in local correlation methods can lead to noncontinuous potential energy surfaces. We propose a simple domain merging procedure which eliminates this problem in many situations. The method is applied to heterolytic bond dissociations of ketene and propadienone, to SN2 reactions of Cl{sup -} with alkylchlorides, and in a quantum mechanical/molecular mechanical study of the chorismate mutase enzyme. It is demonstrated that smooth potentials are obtained in all cases. Furthermore, basis set superposition error effects are reduced in local calculations, and it is found that this leads to better basis set convergence when computing barriermore » heights or weak interactions. When the electronic structure strongly changes between reactants or products and the transition state, the domain merging procedure leads to a balanced description of all structures and accurate barrier heights.« less

Linear Optical and SERS Study on Metallic Membranes with Subwavelength Complementary Patterns

NASA Astrophysics Data System (ADS)

Hao, Qingzhen; Zeng, Yong; Jensen, Lasse; Werner, Douglas; Crespi, Vincent; Huang, Tony Jun; Interdepartmental Collaboration

2011-03-01

An efficient technique is developed to fabricate optically thin metallic films with subwavelength patterns and their complements simultaneously. By comparing the spectra of the complementary films, we show that Babinet's principle nearly holds in the optical domain. A discrete-dipole approximation can qualitatively describe their spectral dependence on the geometry of the constituent particles and the illuminating polarization. Using pyridine as probe molecules, we studied surface-enhanced Raman spectroscopy (SERS) from the complementary structure. Although the complementary structure posses closely related linear spectra, they have quite different near-field behaviors. For hole arrays, their averaged local field gains as well as the SERS enhancements are strongly correlated to their transmission spectra. We therefore can use cos 4 θ to approximately describe the dependence of the Raman intensity on the excitation polarization angle θ , while the complementary particle arrays present maximal local field gains at wavelengths generally much bigger than their localized surface plasmonic resonant wavelengths.

Enhancement of electroluminescence from embedded Si quantum dots/SiO2multilayers film by localized-surface-plasmon and surface roughening.

PubMed

Li, Wei; Wang, Shaolei; Hu, Mingyue; He, Sufeng; Ge, Pengpeng; Wang, Jing; Guo, Yan Yan; Zhaowei, Liu

2015-07-03

In this paper, we prepared a novel structure to enhance the electroluminescence intensity from Si quantum dots/SiO2multilayers. An amorphous Si/SiO2 multilayer film was fabricated by plasma-enhanced chemical vapor deposition on a Pt nanoparticle (NP)-coated Si nanopillar array substrate. By thermal annealing, an embedded Si quantum dot (QDs)/SiO2 multilayer film was obtained. The result shows that electroluminescence intensity was significantly enhanced. And, the turn-on voltage of the luminescent device was reduced to 3 V. The enhancement of the light emission is due to the resonance coupling between the localized-surface-plasmon (LSP) of Pt NPs and the band-gap emission of Si QDs/SiO2 multilayers. The other factors were the improved absorption of excitation light and the increase of light extraction ratio by surface roughening structures. These excellent characteristics are promising for silicon-based light-emitting applications.

Enhancement of electroluminescence from embedded Si quantum dots/SiO2multilayers film by localized-surface-plasmon and surface roughening

PubMed Central

Li, Wei; Wang, Shaolei; Hu, Mingyue; He, Sufeng; Ge, Pengpeng; Wang, Jing; Guo, Yan Yan; Zhaowei, Liu

2015-01-01

In this paper, we prepared a novel structure to enhance the electroluminescence intensity from Si quantum dots/SiO2multilayers. An amorphous Si/SiO2 multilayer film was fabricated by plasma-enhanced chemical vapor deposition on a Pt nanoparticle (NP)-coated Si nanopillar array substrate. By thermal annealing, an embedded Si quantum dot (QDs)/SiO2 multilayer film was obtained. The result shows that electroluminescence intensity was significantly enhanced. And, the turn-on voltage of the luminescent device was reduced to 3 V. The enhancement of the light emission is due to the resonance coupling between the localized-surface-plasmon (LSP) of Pt NPs and the band-gap emission of Si QDs/SiO2 multilayers. The other factors were the improved absorption of excitation light and the increase of light extraction ratio by surface roughening structures. These excellent characteristics are promising for silicon-based light-emitting applications. PMID:26138830

Effect of Surface Morphology and Magnetic Impurities on the Electronic Structure in Cobalt-Doped BaFe 2 As 2 Superconductors

DOE PAGES

Zou, Qiang; Wu, Zhiming; Fu, Mingming; ...

2017-02-03

Combined scanning tunneling microscopy, spectroscopy, and local barrier height (LBH) studies show that low-temperature-cleaved optimally doped Ba(Fe 1–xCo x) 2As 2 crystals with x = 0.06, with T c = 22 K, have complicated morphologies. Although the cleavage surface and hence the morphologies are variable, the superconducting gap maps show the same gap widths and nanometer size inhomogeneities irrelevant to the morphology. Based on the spectroscopy and LBH maps, the bright patches and dark stripes in the morphologies are identified as Ba- and As-dominated surface terminations, respectively. Magnetic impurities, possibly due to Co or Fe atoms, are believed to createmore » local in-gap state and, in addition, suppress the superconducting coherence peaks. Lastly, this study will clarify the confusion on the cleavage surface terminations of the Fe-based superconductors and its relation with the electronic structures.« less

Excess electrons in ice: a density functional theory study.

PubMed

Bhattacharya, Somesh Kr; Inam, Fakharul; Scandolo, Sandro

2014-02-21

We present a density functional theory study of the localization of excess electrons in the bulk and on the surface of crystalline and amorphous water ice. We analyze the initial stages of electron solvation in crystalline and amorphous ice. In the case of crystalline ice we find that excess electrons favor surface states over bulk states, even when the latter are localized at defect sites. In contrast, in amorphous ice excess electrons find it equally favorable to localize in bulk and in surface states which we attribute to the preexisting precursor states in the disordered structure. In all cases excess electrons are found to occupy the vacuum regions of the molecular network. The electron localization in the bulk of amorphous ice is assisted by its distorted hydrogen bonding network as opposed to the crystalline phase. Although qualitative, our results provide a simple interpretation of the large differences observed in the dynamics and localization of excess electrons in crystalline and amorphous ice films on metals.

Measurement of locally resonant band gaps in a surface phononic crystal with inverted conical pillars

NASA Astrophysics Data System (ADS)

Hsu, Jin-Chen; Lin, Fan-Shun

2018-07-01

In this paper, we numerically and experimentally study locally resonant (LR) band gaps for surface acoustic waves (SAWs) in a honeycomb array of inverted conical pillars grown on the surface of a 128°YX lithium-niobate substrate. We show that the inverted conical pillars can be used to generate lower LR band gaps below the sound cone. This lowering effect is caused by the increase in the effective pillar mass without increasing the effective stiffness. We employ the finite-element method to calculate the LR band gaps and wideband slanted-finger interdigital transducers to measure the transmission of SAWs. Numerical results show that SAWs are prohibited from propagating through the structure in the lowered LR band gaps. Obvious LR band-gap lowering is observed in the experimental result of a surface phononic crystal with a honeycomb array of inverted conical pillars. The results enable enhanced control over the phononic metamaterial and surface structures, which may have applications in low-frequency waveguiding, acoustic isolation, acoustic absorbers, and acoustic filters.

Size effects and strain localization in atomic-scale cleavage modeling

NASA Astrophysics Data System (ADS)

Elsner, B. A. M.; Müller, S.

2015-09-01

In this work, we study the adhesion and decohesion of Cu(1 0 0) surfaces using density functional theory (DFT) calculations. An upper stress to surface decohesion is obtained via the universal binding energy relation (UBER), but the model is limited to rigid separation of bulk-terminated surfaces. When structural relaxations are included, an unphysical size effect arises if decohesion is considered to occur as soon as the strain energy equals the energy of the newly formed surfaces. We employ the nudged elastic band (NEB) method to show that this size effect is opposed by a size-dependency of the energy barriers involved in the transition. Further, we find that the transition occurs via a localization of bond strain in the vicinity of the cleavage plane, which resembles the strain localization at the tip of a sharp crack that is predicted by linear elastic fracture mechanics.

Size effects and strain localization in atomic-scale cleavage modeling.

PubMed

Elsner, B A M; Müller, S

2015-09-04

In this work, we study the adhesion and decohesion of Cu(1 0 0) surfaces using density functional theory (DFT) calculations. An upper stress to surface decohesion is obtained via the universal binding energy relation (UBER), but the model is limited to rigid separation of bulk-terminated surfaces. When structural relaxations are included, an unphysical size effect arises if decohesion is considered to occur as soon as the strain energy equals the energy of the newly formed surfaces. We employ the nudged elastic band (NEB) method to show that this size effect is opposed by a size-dependency of the energy barriers involved in the transition. Further, we find that the transition occurs via a localization of bond strain in the vicinity of the cleavage plane, which resembles the strain localization at the tip of a sharp crack that is predicted by linear elastic fracture mechanics.

Disorder enabled band structure engineering of a topological insulator surface

DOE PAGES

Xu, Yishuai; Chiu, Janet; Miao, Lin; ...

2017-02-03

Three-dimensional topological insulators are bulk insulators with Z 2 topological electronic order that gives rise to conducting light-like surface states. These surface electrons are exceptionally resistant to localization by non-magnetic disorder, and have been adopted as the basis for a wide range of proposals to achieve new quasiparticle species and device functionality. Recent studies have yielded a surprise by showing that in spite of resisting localization, topological insulator surface electrons can be reshaped by defects into distinctive resonance states. Here we use numerical simulations and scanning tunnelling microscopy data to show that these resonance states have significance well beyond themore » localized regime usually associated with impurity bands. Lastly, at native densities in the model Bi 2X 3 (X=Bi, Te) compounds, defect resonance states are predicted to generate a new quantum basis for an emergent electron gas that supports diffusive electrical transport.« less

Preparation of thick silica coatings on carbon fibers with fine-structured silica nanotubes induced by a self-assembly process

PubMed Central

Baumgärtner, Benjamin; Möller, Hendrik; Neumann, Thomas

2017-01-01

A facile method to coat carbon fibers with a silica shell is presented in this work. By immobilizing linear polyamines on the carbon fiber surface, the high catalytic activity of polyamines in the sol–gel-processing of silica precursors is used to deposit a silica coating directly on the fiber’s surface. The surface localization of the catalyst is achieved either by attaching short-chain polyamines (e.g., tetraethylenepentamine) via covalent bonds to the carbon fiber surface or by depositing long-chain polyamines (e.g., linear poly(ethylenimine)) on the carbon fiber by weak non-covalent bonding. The long-chain polyamine self-assembles onto the carbon fiber substrate in the form of nanoscopic crystallites, which serve as a template for the subsequent silica deposition. The silicification at close to neutral pH is spatially restricted to the localized polyamine and consequently to the fiber surface. In case of the linear poly(ethylenimine), silica shells of several micrometers in thickness can be obtained and their morphology is easily controlled by a considerable number of synthesis parameters. A unique feature is the hierarchical biomimetic structure of the silica coating which surrounds the embedded carbon fiber by fibrillar and interconnected silica fine-structures. The high surface area of the nanostructured composite fiber may be exploited for catalytic applications and adsorption purposes. PMID:28685115

Preparation of thick silica coatings on carbon fibers with fine-structured silica nanotubes induced by a self-assembly process.

PubMed

Baumgärtner, Benjamin; Möller, Hendrik; Neumann, Thomas; Volkmer, Dirk

2017-01-01

A facile method to coat carbon fibers with a silica shell is presented in this work. By immobilizing linear polyamines on the carbon fiber surface, the high catalytic activity of polyamines in the sol-gel-processing of silica precursors is used to deposit a silica coating directly on the fiber's surface. The surface localization of the catalyst is achieved either by attaching short-chain polyamines (e.g., tetraethylenepentamine) via covalent bonds to the carbon fiber surface or by depositing long-chain polyamines (e.g., linear poly(ethylenimine)) on the carbon fiber by weak non-covalent bonding. The long-chain polyamine self-assembles onto the carbon fiber substrate in the form of nanoscopic crystallites, which serve as a template for the subsequent silica deposition. The silicification at close to neutral pH is spatially restricted to the localized polyamine and consequently to the fiber surface. In case of the linear poly(ethylenimine), silica shells of several micrometers in thickness can be obtained and their morphology is easily controlled by a considerable number of synthesis parameters. A unique feature is the hierarchical biomimetic structure of the silica coating which surrounds the embedded carbon fiber by fibrillar and interconnected silica fine-structures. The high surface area of the nanostructured composite fiber may be exploited for catalytic applications and adsorption purposes.

Application of atomic force microscopy to microbial surfaces: from reconstituted cell surface layers to living cells.

PubMed

Dufrêne, Y F

2001-02-01

The application of atomic force microscopy (AFM) to probe the ultrastructure and physical properties of microbial cell surfaces is reviewed. The unique capabilities of AFM can be summarized as follows: imaging surface topography with (sub)nanometer lateral resolution; examining biological specimens under physiological conditions; measuring local properties and interaction forces. AFM is being used increasingly for: (i) visualizing the surface ultrastructure of microbial cell surface layers, including bacterial S-layers, purple membranes, porin OmpF crystals and fungal rodlet layers; (ii) monitoring conformational changes of individual membrane proteins; (iii) examining the morphology of bacterial biofilms, (iv) revealing the nanoscale structure of living microbial cells, including fungi, yeasts and bacteria, (v) mapping interaction forces at microbial surfaces, such as van der Waals and electrostatic forces, solvation forces, and steric/bridging forces; and (vi) probing the local mechanical properties of cell surface layers and of single cells.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Jing; Hosseinpour, Pegah M.; Lewis, Laura H., E-mail: lhlewis@neu.edu

To furnish insight into correlations of electronic and local structure and photoactivity, arrays of short and long TiO{sub 2} nanotubes were synthesized by electrochemical anodization of Ti foil, followed by thermal treatment in O{sub 2} (oxidizing), Ar (inert), and H{sub 2} (reducing) environments. The physical and electronic structures of these nanotubes were probed with x-ray diffraction, scanning electron microscopy, and synchrotron-based x-ray absorption spectroscopy, and correlated with their photocatalytic properties. The photocatalytic activity of the nanotubes was evaluated by monitoring the degradation of methyl orange under UV-VIS light irradiation. Results show that upon annealing at 350 °C all as-anodized amorphous TiO{submore » 2} nanotube samples partially transform to the anatase structure, with variations in the degree of crystallinity and in the concentration of local defects near the nanotubes' surface (∼5 nm) depending on the annealing conditions. Degradation of methyl orange was not detectable for the as-anodized TiO{sub 2} nanotubes regardless of their length. However, the annealed long nanotubes demonstrated detectable catalytic activity, which was more significant with the H{sub 2}-annealed nanotubes than with the Ar- and O{sub 2}-annealed nanotube samples. This enhanced photocatalytic response of the H{sub 2}-annealed long nanotubes relative to the other samples is positively correlated with the presence of a larger concentration of lattice defects (such as Ti{sup 3+} and anticipated oxygen vacancies) and a slightly lower degree of crystallinity near the nanotube surface. These physical and electronic structural attributes impact the efficacy of visible light absorption; moreover, the increased concentration of surface defects is postulated to promote the generation of hydroxyl radicals and thus accelerate the photodegradation of the methyl orange. The information obtained from this study provides unique insight into the role of the near-surface electronic and defect structure, crystal structure, and the local chemical environment on the photocatalytic activity and may be employed for tailoring the materials' properties for photocatalysis and other energy-related applications.« less

Beyond Cassie equation: Local structure of heterogeneous surfaces determines the contact angles of microdroplets

PubMed Central

Zhang, Bo; Wang, Jianjun; Liu, Zhiping; Zhang, Xianren

2014-01-01

The application of Cassie equation to microscopic droplets is recently under intense debate because the microdroplet dimension is often of the same order of magnitude as the characteristic size of substrate heterogeneities, and the mechanism to describe the contact angle of microdroplets is not clear. By representing real surfaces statistically as an ensemble of patterned surfaces with randomly or regularly distributed heterogeneities (patches), lattice Boltzmann simulations here show that the contact angle of microdroplets has a wide distribution, either continuous or discrete, depending on the patch size. The origin of multiple contact angles observed is ascribed to the contact line pinning effect induced by substrate heterogeneities. We demonstrate that the local feature of substrate structure near the contact line determines the range of contact angles that can be stabilized, while the certain contact angle observed is closely related to the contact line width. PMID:25059292

Optimization of PZT ceramic IDT sensors for health monitoring of structures.

PubMed

Takpara, Rafatou; Duquennoy, Marc; Ouaftouh, Mohammadi; Courtois, Christian; Jenot, Frédéric; Rguiti, Mohamed

2017-08-01

Surface acoustic waves (SAW) are particularly suited to effectively monitoring and characterizing structural surfaces (condition of the surface, coating, thin layer, micro-cracks…) as their energy is localized on the surface, within approximately one wavelength. Conventionally, in non-destructive testing, wedge sensors are used to the generation guided waves but they are especially suited to flat surfaces and sized for a given type material (angle of refraction). Additionally, these sensors are quite expensive so it is quite difficult to leave the sensors permanently on the structure for its health monitoring. Therefore we are considering in this study, another type of ultrasonic sensors, able to generate SAW. These sensors are interdigital sensors or IDT sensors for InterDigital Transducer. This paper focuses on optimization of IDT sensors for non-destructive structural testing by using PZT ceramics. The challenge was to optimize the dimensional parameters of the IDT sensors in order to efficiently generate surface waves. Acoustic tests then confirmed these parameters. Copyright © 2017 Elsevier B.V. All rights reserved.

Effect of the size of silver nanoparticles on SERS signal enhancement

NASA Astrophysics Data System (ADS)

He, Rui Xiu; Liang, Robert; Peng, Peng; Norman Zhou, Y.

2017-08-01

The localized surface plasmon resonance arising from plasmonic materials is beneficial in solution-based and thin-film sensing applications, which increase the sensitivity of the analyte being tested. Silver nanoparticles from 35 to 65 nm in diameter were synthesized using a low-temperature method and deposited in a monolayer on a (3-aminopropyl)triethoxysilane (APTES)-functionalized glass slide. The effect of particle size on monolayer structure, optical behavior, and surface-enhanced Raman scattering (SERS) is studied. While increasing particle size decreases particle coverage, it also changes the localized surface plasmon resonance and thus the SERS activity of individual nanoparticles. Using a laser excitation wavelength of 633 nm, the stronger localized surface plasmon resonance coupling to this excitation wavelength at larger particle sizes trumps the loss in surface coverage, and greater SERS signals are observed. The SERS signal enhancement accounts for the higher SERS signal, which was verified using a finite element model of a silver nanoparticle dimer with various nanoparticle sizes and separation distances.

Surface plasmon induced direct detection of long wavelength photons.

PubMed

Tong, Jinchao; Zhou, Wei; Qu, Yue; Xu, Zhengji; Huang, Zhiming; Zhang, Dao Hua

2017-11-21

Millimeter and terahertz wave photodetectors have long been of great interest due to a wide range of applications, but they still face challenges in detection performance. Here, we propose a new strategy for the direct detection of millimeter and terahertz wave photons based on localized surface-plasmon-polariton (SPP)-induced non-equilibrium electrons in antenna-assisted subwavelength ohmic metal-semiconductor-metal (OMSM) structures. The subwavelength OMSM structure is used to convert the absorbed photons into localized SPPs, which then induce non-equilibrium electrons in the structure, while the antenna increases the number of photons coupled into the OMSM structure. When the structure is biased and illuminated, the unidirectional flow of the SPP-induced non-equilibrium electrons forms a photocurrent. The energy of the detected photons is determined by the structure rather than the band gap of the semiconductor. The detection scheme is confirmed by simulation and experimental results from the devices, made of gold and InSb, and a room temperature noise equivalent power (NEP) of 1.5 × 10 -13 W Hz -1/2 is achieved.

Real-Time Ligand Binding Pocket Database Search Using Local Surface Descriptors

PubMed Central

Chikhi, Rayan; Sael, Lee; Kihara, Daisuke

2010-01-01

Due to the increasing number of structures of unknown function accumulated by ongoing structural genomics projects, there is an urgent need for computational methods for characterizing protein tertiary structures. As functions of many of these proteins are not easily predicted by conventional sequence database searches, a legitimate strategy is to utilize structure information in function characterization. Of a particular interest is prediction of ligand binding to a protein, as ligand molecule recognition is a major part of molecular function of proteins. Predicting whether a ligand molecule binds a protein is a complex problem due to the physical nature of protein-ligand interactions and the flexibility of both binding sites and ligand molecules. However, geometric and physicochemical complementarity is observed between the ligand and its binding site in many cases. Therefore, ligand molecules which bind to a local surface site in a protein can be predicted by finding similar local pockets of known binding ligands in the structure database. Here, we present two representations of ligand binding pockets and utilize them for ligand binding prediction by pocket shape comparison. These representations are based on mapping of surface properties of binding pockets, which are compactly described either by the two dimensional pseudo-Zernike moments or the 3D Zernike descriptors. These compact representations allow a fast real-time pocket searching against a database. Thorough benchmark study employing two different datasets show that our representations are competitive with the other existing methods. Limitations and potentials of the shape-based methods as well as possible improvements are discussed. PMID:20455259

Real-time ligand binding pocket database search using local surface descriptors.

PubMed

Chikhi, Rayan; Sael, Lee; Kihara, Daisuke

2010-07-01

Because of the increasing number of structures of unknown function accumulated by ongoing structural genomics projects, there is an urgent need for computational methods for characterizing protein tertiary structures. As functions of many of these proteins are not easily predicted by conventional sequence database searches, a legitimate strategy is to utilize structure information in function characterization. Of particular interest is prediction of ligand binding to a protein, as ligand molecule recognition is a major part of molecular function of proteins. Predicting whether a ligand molecule binds a protein is a complex problem due to the physical nature of protein-ligand interactions and the flexibility of both binding sites and ligand molecules. However, geometric and physicochemical complementarity is observed between the ligand and its binding site in many cases. Therefore, ligand molecules which bind to a local surface site in a protein can be predicted by finding similar local pockets of known binding ligands in the structure database. Here, we present two representations of ligand binding pockets and utilize them for ligand binding prediction by pocket shape comparison. These representations are based on mapping of surface properties of binding pockets, which are compactly described either by the two-dimensional pseudo-Zernike moments or the three-dimensional Zernike descriptors. These compact representations allow a fast real-time pocket searching against a database. Thorough benchmark studies employing two different datasets show that our representations are competitive with the other existing methods. Limitations and potentials of the shape-based methods as well as possible improvements are discussed.

Plasmodium knowlesi Skeleton-Binding Protein 1 Localizes to the ‘Sinton and Mulligan’ Stipplings in the Cytoplasm of Monkey and Human Erythrocytes

PubMed Central

Lucky, Amuza Byaruhanga; Sakaguchi, Miako; Katakai, Yuko; Kawai, Satoru; Yahata, Kazuhide; Templeton, Thomas J.

2016-01-01

The malaria parasite, Plasmodium, exports protein products to the infected erythrocyte to introduce modifications necessary for the establishment of nutrient acquisition and surface display of host interaction ligands. Erythrocyte remodeling impacts parasite virulence and disease pathology and is well documented for the human malaria parasite Plasmodium falciparum, but has been less described for other Plasmodium species. For P. falciparum, the exported protein skeleton-binding protein 1 (PfSBP1) is involved in the trafficking of erythrocyte surface ligands and localized to membranous structures within the infected erythrocyte, termed Maurer's clefts. In this study, we analyzed SBP1 orthologs across the Plasmodium genus by BLAST analysis and conserved gene synteny, which were also recently described by de Niz et al. (2016). To evaluate the localization of an SBP1 ortholog, we utilized the zoonotic malaria parasite, Plasmodium knowlesi. Immunofluorescence assay of transgenic P. knowlesi parasites expressing epitope-tagged recombinant PkSBP1 revealed a punctate staining pattern reminiscent of Maurer's clefts, following infection of either monkey or human erythrocytes. The recombinant PkSBP1-positive puncta co-localized with Giemsa-stained structures, known as ‘Sinton and Mulligan’ stipplings. Immunoelectron microscopy also showed that recombinant PkSBP1 localizes within or on the membranous structures akin to the Maurer's clefts. The recombinant PkSBP1 expressed in P. falciparum-infected erythrocytes co-localized with PfSBP1 at the Maurer's clefts, indicating an analogous trafficking pattern. A member of the P. knowlesi 2TM protein family was also expressed and localized to membranous structures in infected monkey erythrocytes. These results suggest that the trafficking machinery and induced erythrocyte cellular structures of P. knowlesi are similar following infection of both monkey and human erythrocytes, and are conserved with P. falciparum. PMID:27732628

One-step nanoimprinted hybrid micro-/nano-structure for in situ protein detection of isolated cell array via localized surface plasmon resonance

NASA Astrophysics Data System (ADS)

Ali, Riyaz Ahmad Mohamed; Villariza Espulgar, Wilfred; Aoki, Wataru; Jiang, Shu; Saito, Masato; Ueda, Mitsuyoshi; Tamiya, Eiichi

2018-03-01

Nanoplasmonic biosensors show high potentials as label-free devices for continuous monitoring in biomolecular analyses. However, most current sensors comprise multiple-dedicated layers with complicated fabrication procedures, which increases production time and manufacturing costs. In this work, we report the synergistic integration of cell-trapping microwell structures with plasmonic sensing nanopillar structures in a single-layered substrate by one-step thermal nanoimprinting. Here, microwell arrays are used for isolating cells, wherein gold-capped nanostructures sense changes in local refractive index via localized surface plasmon resonance (LSPR). Hence, proteins secreted from trapped cells can be label-freely detected as peak shifts in absorbance spectra. The fabricated device showed a detection limit of 10 ng/µL anti-IgA. In Pichia pastoris cells trial analysis, a red shift of 6.9 nm was observed over 12 h, which is likely due to the protein secretion from the cells. This approach provides an inexpensive, rapid, and reproducible alternative for mass production of biosensors for continuous biomolecular analyses.

InN/GaN quantum dot superlattices: Charge-carrier states and surface electronic structure

NASA Astrophysics Data System (ADS)

Kanouni, F.; Brezini, A.; Djenane, M.; Zou, Q.

2018-03-01

We have theoretically investigated the electron energy spectra and surface states energy in the three dimensionally ordered quantum dot superlattices (QDSLs) made of InN and GaN semiconductors. The QDSL is assumed in this model to be a matrix of GaN containing cubic dots of InN of the same size and uniformly distributed. For the miniband’s structure calculation, the resolution of the effective mass Schrödinger equation is done by decoupling it in the three directions within the framework of Kronig-Penney model. We found that the electrons minibands in infinite ODSLs are clearly different from those in the conventional quantum-well superlattices. The electrons localization and charge-carrier states are very dependent on the quasicrystallographic directions, the size and the shape of the dots which play a role of the artificial atoms in such QD supracrystal. The energy spectrum of the electron states localized at the surface of InN/GaN QDSL is represented by Kronig-Penney like-model, calculated via direct matching procedure. The calculation results show that the substrate breaks symmetrical shape of QDSL on which some localized electronic surface states can be produced in minigap regions. Furthermore, we have noticed that the surface states degeneracy is achieved in like very thin bands located in the minigaps, identified by different quantum numbers nx, ny, nz. Moreover, the surface energy bands split due to the reduction of the symmetry of the QDSL in z-direction.

ZnS-Au planet-like structure: a facile fabrication and improved optical performance induced by surface plasmon resonance

NASA Astrophysics Data System (ADS)

Yang, Chaoshun; An, Guofei; Zhou, Yawei; Zhao, Xiaopeng

2013-05-01

Semiconductor-metal planet-like structure composed of ZnS crystals and Au nanoparticles (NPs) were successfully synthesized using a simple method. The external surface of ZnS was pre-modified with sodium dodecyl sulfate (SDS). With the assistance of this anionic surfactant, Au NPs could be deposited onto the surface of ZnS crystals via electrostatic adsorption. The samples were structurally characterized by X-ray diffraction, Fourier transform infrared, and transmission electron microscope. It was shown that all samples were made up of face-centered cubic Au and wurtzite ZnS. In this structure, the surface coverage of Au NPs could be readily adjusted by varying the Au/ZnS ratio during the synthesis. Photoluminescence results showed that the defect emission intensity of the ZnS-Au planet-like structure improved by 20 % at the Au/ZnS molar ratio of 1:588, with the Au NPs measuring 12 nm in diameter. This enhancement can be primarily ascribed to localized surface plasmon resonance on the surface of the Au NPs.

Vector vortex beam generation with dolphin-shaped cell meta-surface.

PubMed

Yang, Zhuo; Kuang, Deng-Feng; Cheng, Fang

2017-09-18

We present a dolphin-shaped cell meta-surface, which is a combination of dolphin-shaped metallic cells and dielectric substrate, for vector vortex beam generation with the illumination of linearly polarized light. Surface plasmon polaritons are excited at the boundary of the metallic cells, then guided by the metallic structures, and finally squeezed to the tips to form highly localized strong electromagnetic fields, which generate the intensity of vector vortex beams at z component. Synchronously, the abrupt phase change produced by the meta-surface is utilized to explain the vortex phase generated by elements. The new kind of structure can be utilized for communication, bioscience, and materiality.

Transmission X-ray scattering as a probe for complex liquid-surface structures

DOE PAGES

Fukuto, Masafumi; Yang, Lin; Nykypanchuk, Dmytro; ...

2016-01-28

The need for functional materials calls for increasing complexity in self-assembly systems. As a result, the ability to probe both local structure and heterogeneities, such as phase-coexistence and domain morphologies, has become increasingly important to controlling self-assembly processes, including those at liquid surfaces. The traditional X-ray scattering methods for liquid surfaces, such as specular reflectivity and grazing-incidence diffraction, are not well suited to spatially resolving lateral heterogeneities due to large illuminated footprint. A possible alternative approach is to use scanning transmission X-ray scattering to simultaneously probe local intermolecular structures and heterogeneous domain morphologies on liquid surfaces. To test the feasibilitymore » of this approach, transmission small- and wide-angle X-ray scattering (TSAXS/TWAXS) studies of Langmuir films formed on water meniscus against a vertically immersed hydrophilic Si substrate were recently carried out. First-order diffraction rings were observed in TSAXS patterns from a monolayer of hexagonally packed gold nanoparticles and in TWAXS patterns from a monolayer of fluorinated fatty acids, both as a Langmuir monolayer on water meniscus and as a Langmuir–Blodgett monolayer on the substrate. The patterns taken at multiple spots have been analyzed to extract the shape of the meniscus surface and the ordered-monolayer coverage as a function of spot position. These results, together with continual improvement in the brightness and spot size of X-ray beams available at synchrotron facilities, support the possibility of using scanning-probe TSAXS/TWAXS to characterize heterogeneous structures at liquid surfaces.« less

Probing the band structure and local electronic properties of low-dimensional semiconductor structures

NASA Astrophysics Data System (ADS)

Walrath, Jenna Cherie

Low-dimensional semiconductor structures are important for a wide variety of applications, and recent advances in nanoscale fabrication are paving the way for increasingly precise nano-engineering of a wide range of materials. It is therefore essential that the physics of materials at the nanoscale are thoroughly understood to unleash the full potential of nanotechnology, requiring the development of increasingly sophisticated instrumentation and modeling. Of particular interest is the relationship between the local density of states (LDOS) of low-dimensional structures and the band structure and local electronic properties. This dissertation presents the investigation of the band structure, LDOS, and local electronic properties of nanostructures ranging from zero-dimensional (0D) quantum dots (QDs) to two-dimensional (2D) thin films, synthesizing computational and experimental approaches including Poisson-Schrodinger band structure calculations, scanning tunneling microscopy (STM), scanning tunneling spectroscopy (STS), and scanning thermoelectric microscopy (SThEM). A method is presented for quantifying the local Seebeck coefficient (S) with SThEM, using a quasi-3D conversion matrix approach to directly convert temperature gradient-induced voltages S. For a GaAs p-n junction, the resulting S-profile is consistent with that computed using the free carrier concentration profile. This combined computational-experimental approach is expected to enable nanoscale measurements of S across a wide variety of heterostructure interfaces. The local carrier concentration, n, is profiled across epitaxial InAs/GaAs QDs, where SThEM is used to profile the temperature gradient-induced voltage, which is converted to a profile of the local S and finally to an n profile. The S profile is converted to a conduction band-edge profile and compared with Poisson-Schrodinger band-edge simulations. The combined computational-experimental approach suggests a reduced n in the QD center in comparison to that of the 2D alloy layer. The surface composition and band structure of ordered horizontal Sb2Te3 nanowires induced by femtosecond laser irradiation of a thin film are investigated, revealing a band gap modulation between buried Sb2Te3 nanowires and the surrounding insulating material. Finally, STM and STS are used to investigate the band structure of BiSbTe alloys at room temperature, revealing both the Fermi level and Dirac point located inside the bulk bandgap, indicating bulk-like insulating behavior with accessible surface states.

Numerical Study of Nonlinear Structures of Locally Excited Marangoni Convection in the Long-Wave Approximation

NASA Astrophysics Data System (ADS)

Wertgeim, Igor I.

2018-02-01

We investigate stationary and non-stationary solutions of nonlinear equations of the long-wave approximation for the Marangoni convection caused by a localized source of heat or a surface active impurity (surfactant) in a thin horizontal layer of a viscous incompressible fluid with a free surface. The distribution of heat or concentration flux is determined by the uniform vertical gradient of temperature or impurity concentration, distorted by the imposition of a slightly inhomogeneous heating or of surfactant, localized in the horizontal plane. The lower boundary of the layer is considered thermally insulated or impermeable, whereas the upper boundary is free and deformable. The equations obtained in the long-wave approximation are formulated in terms of the amplitudes of the temperature distribution or impurity concentration, deformation of the surface, and vorticity. For a simplification of the problem, a sequence of nonlinear equations is obtained, which in the simplest form leads to a nonlinear Schrödinger equation with a localized potential. The basic state of the system, its dependence on the parameters and stability are investigated. For stationary solutions localized in the region of the surface tension inhomogeneity, domains of parameters corresponding to different spatial patterns are delineated.

Macroscopic inhomogeneous deformation behavior arising in single crystal Ni-Mn-Ga foils under tensile loading

NASA Astrophysics Data System (ADS)

Murasawa, Go; Yeduru, Srinivasa R.; Kohl, Manfred

2016-12-01

This study investigated macroscopic inhomogeneous deformation occurring in single-crystal Ni-Mn-Ga foils under uniaxial tensile loading. Two types of single-crystal Ni-Mn-Ga foil samples were examined as-received and after thermo-mechanical training. Local strain and the strain field were measured under tensile loading using laser speckle and digital image correlation. The as-received sample showed a strongly inhomogeneous strain field with intermittence under progressive deformation, but the trained sample result showed strain field homogeneity throughout the specimen surface. The as-received sample is a mainly polycrystalline-like state composed of the domain structure. The sample contains many domain boundaries and large domain structures in the body. Its structure would cause large local strain band nucleation with intermittence. However, the trained one is an ideal single-crystalline state with a transformation preferential orientation of variants after almost all domain boundary and large domain structures vanish during thermo-mechanical training. As a result, macroscopic homogeneous deformation occurs on the trained sample surface during deformation.

S-wave attenuation of the shallow sediments in the North China basin based on borehole seismograms of local earthquakes

NASA Astrophysics Data System (ADS)

Wang, Sheng; Li, Zhiwei

2018-06-01

S-wave velocity and attenuation structures of shallow sediments play important roles in accurate prediction of strong ground motion. However, it is more difficult to investigate the attenuation than velocity structures. In this study, we developed a new approach for estimating frequency-dependent S-wave attenuation (Q_S^{ - 1}) structures of shallow sediments based on multiple time window analysis of borehole seismograms from local earthquakes. Multiple time windows for separating direct and surface-reflected S-waves in local earthquake waveforms at borehole stations are selected with a global optimization scheme. With respect to different time windows, the transfer functions between direct and surface-reflected S-waves are achieved with a weighted averaging scheme, based on which frequency dependent Q_S^{ - 1} values are obtained. Synthetic tests suggest that the proposed method can restore robust and reliableQ_S^{ - 1} values, especially when the dataset of local earthquakes is not abundant. We utilize this method for local earthquake waveforms at 14 borehole seismic stations in the North China basin, and obtain Q_S^{ - 1} values in 2 ˜ 10 Hz frequency band, as well as average {V_P}, {V_S} and {V_P}/{{}}{V_S} ratio for shallow sediments deep to a few hundred meters. Results suggest that Q_S^{ - 1} values are to 0.01˜0.06, and generally decrease with frequency. The average attenuation structure of shallow sediments within the depth of a few hundred meters beneath 14 borehole stations in the North China basin can be modeled as Q_S^{ - 1} = 0.056{f^{ - 0.61}}. It is generally consistent with the attenuation structure of sedimentary basins in other areas, such as Mississippi Embayment sediments in the United States and Sendai basin in Japan.

Multi-color localization microscopy of fixed cells as a promising tool to study organization of bacterial cytoskeleton

NASA Astrophysics Data System (ADS)

Vedyaykin, A. D.; Gorbunov, V. V.; Sabantsev, A. V.; Polinovskaya, V. S.; Vishnyakov, I. E.; Melnikov, A. S.; Serdobintsev, P. Yu; Khodorkovskii, M. A.

2015-11-01

Localization microscopy allows visualization of biological structures with resolution well below the diffraction limit. Localization microscopy was used to study FtsZ organization in Escherichia coli previously in combination with fluorescent protein labeling, but the fact that fluorescent chimeric protein was unable to rescue temperature-sensitive ftsZ mutants suggests that obtained images may not represent native FtsZ structures faithfully. Indirect immunolabeling of FtsZ not only overcomes this problem, but also allows the use of the powerful visualization methods arsenal available for different structures in fixed cells. In this work we simultaneously obtained super-resolution images of FtsZ structures and diffraction-limited or super-resolution images of DNA and cell surface in E. coli, which allows for the study of the spatial arrangement of FtsZ structures with respect to the nucleoid positions and septum formation.

Integration of Quartz Crystal Microbalance-Dissipation and Reflection-Mode Localized Surface Plasmon Resonance Sensors for Biomacromolecular Interaction Analysis.

PubMed

Ferhan, Abdul Rahim; Jackman, Joshua A; Cho, Nam-Joon

2016-12-20

The combination of label-free, surface-sensitive measurement techniques based on different physical principles enables detailed characterization of biomacromolecular interactions at solid-liquid interfaces. To date, most combined measurement systems have involved experimental techniques with similar probing volumes, whereas the potential of utilizing techniques with different surface sensitivities remains largely unexplored, especially for data interpretation. Herein, we report a combined measurement approach that integrates a conventional quartz crystal microbalance-dissipation (QCM-D) setup with a reflection-mode localized surface plasmon (LSPR) sensor. Using this platform, we investigate vesicle adsorption on a titanium oxide-coated sensing substrate along with the amphipathic, α-helical (AH) peptide-induced structural transformation of surface-adsorbed lipid vesicles into a supported lipid bilayer (SLB) as a model biomacromolecular interaction. While the QCM-D and LSPR signals both detected mass uptake arising from vesicle adsorption, tracking the AH peptide-induced structural transformation revealed more complex measurement responses based on the different surface sensitivities of the two techniques. In particular, the LSPR signal recorded an increase in optical mass near the sensor surface which indicated SLB formation, whereas the QCM-D signals detected a significant loss in net acoustic mass due to excess lipid and coupled solvent leaving the probing volume. Importantly, these measurement capabilities allowed us to temporally distinguish the process of SLB formation at the sensor surface from the overall structural transformation process. Looking forward, these label-free measurement capabilities to simultaneously probe adsorbates at multiple length scales will provide new insights into complex biomacromolecular interactions.

The dynamics and control of large flexible space structures, 3. Part A: Shape and orientation control of a platform in orbit using point actuators

NASA Technical Reports Server (NTRS)

Bainum, P. M.; Reddy, A. S. S. R.; Krishna, R.; James, P. K.

1980-01-01

The dynamics, attitude, and shape control of a large thin flexible square platform in orbit are studied. Attitude and shape control are assumed to result from actuators placed perpendicular to the main surface and one edge and their effect on the rigid body and elastic modes is modelled to first order. The equations of motion are linearized about three different nominal orientations: (1) the platform following the local vertical with its major surface perpendicular to the orbital plane; (2) the platform following the local horizontal with its major surface normal to the local vertical; and (3) the platform following the local vertical with its major surface perpendicular to the orbit normal. The stability of the uncontrolled system is investigated analytically. Once controllability is established for a set of actuator locations, control law development is based on decoupling, pole placement, and linear optimal control theory. Frequencies and elastic modal shape functions are obtained using a finite element computer algorithm, two different approximate analytical methods, and the results of the three methods compared.

Unraveling the oxygen vacancy structures at the reduced Ce O2(111 ) surface

NASA Astrophysics Data System (ADS)

Han, Zhong-Kang; Yang, Yi-Zhou; Zhu, Beien; Ganduglia-Pirovano, M. Verónica; Gao, Yi

2018-03-01

Oxygen vacancies at ceria (Ce O2 ) surfaces play an essential role in catalytic applications. However, during the past decade, the near-surface vacancy structures at Ce O2(111 ) have been questioned due to the contradictory results from experiments and theoretical simulations. Whether surface vacancies agglomerate, and which is the most stable vacancy structure for varying vacancy concentration and temperature, are being heatedly debated. By combining density functional theory calculations and Monte Carlo simulations, we proposed a unified model to explain all conflicting experimental observations and theoretical results. We find a novel trimeric vacancy structure which is more stable than any other one previously reported, which perfectly reproduces the characteristics of the double linear surface oxygen vacancy clusters observed by STM. Monte Carlo simulations show that at low temperature and low vacancy concentrations, vacancies prefer subsurface sites with a local (2 × 2) ordering, whereas mostly linear surface vacancy clusters do form with increased temperature and degree of reduction. These results well explain the disputes about the stable vacancy structure and surface vacancy clustering at Ce O2(111 ) , and provide a foundation for the understanding of the redox and catalytic chemistry of metal oxides.

Structural integrity of additive materials: Microstructure, fatigue behavior, and surface processing

NASA Astrophysics Data System (ADS)

Book, Todd A.

Although Additive Manufacturing (AM) offers numerous performance advantages over existing methods, AM structures are not being utilized for critical aerospace and mechanical applications due to uncertainties in their structural integrity as a result of the microstructural variations and defects arising from the AM process itself. Two of these uncertainties are the observed scatter in tensile strength and fatigue lives of direct metal laser sintering (DMLS) parts. With strain localization a precursor for material failure, this research seeks to explore the impact of microstructural variations in DMLS produced materials on strain localization. The first part of this research explores the role of the microstructure in strain localization of DMLS produced IN718 and Ti6Al4V specimens (as-built and post-processed) through the characterization of the linkage between microstructural variations, and the accumulation of plastic strain during monotonic and low cycle fatigue loading. The second part of this research explores the feasibility for the application of select surface processing techniques in-situ during the DMLS build process to alter the microstructure in AlSi10Mg to reduce strain localization and improve material cohesion. This study is based on utilizing experimental observations through the employment of advanced material characterization techniques such as digital image correlation to illustrate the impacts of DMLS microstructural variation.

Evolution of the Inca City region of Mars during southern spring.

NASA Astrophysics Data System (ADS)

Thomas, Nicolas; Hansen, Candice; Bridges, Nathan; McEwen, Alfred; Herkenhoff, Ken; Russell, Patrick

MOC and THEMIS observations of the southern seasonal polar cap of Mars have provided evidence of the existence of venting from the sub-surface during early southern spring. Kieffer [JGR, 112, E08005, 2007] has presented a general model of the venting process. He emphasized, however, that regional variability of jet/geyser formation remains poorly understood. In this work we choose to investigate one specific region, namely the "Inca City" region of the seasonal polar cap (295.8E, 81.4S), using a time series of observations acquired by the High Resolution Imaging Sciences Experiment (HiRISE) onboard Mars Reconnaissance Orbiter. The Inca City area shows a wide variety of different phenomena. For example, many dark fans appear on the surface within 5 weeks of the time when sunlight first reaches this southern latitude. Most fans appear to be consistent with the concept of geyser formation with subsequent airfall of dark material (as described by Kieffer). We can, however, identify some fan structures within this region which appear to suggest near-surface flow. We also find that the directions of many observed fans follow the local topography. We suggest mechanisms by which this might occur. We also investigate the surface structures in this specific region and study their evolution through southern spring. We find, for example, that so-called "spiders" can be aligned in rows (possibly in response to local topography). We also observe variability in the structure of spiders which may indicate changes in local topography or in the local substrate over short length scales. On relatively steep slopes, fans can be observed although there is no obvious spider formation. At the end of spring, sloped surfaces becomes homogeneous in colour and brightness as the fan material coats the entire downslope surface. In early spring we also observe rocks with dark rings surrounding them which might be thought to indicate activity/venting. However, most of these do not evolve over time. Their nature is still unclear. As Kieffer pointed out, there is great variety in the details. The presentation will provide an overview of the observational data and will suggest some interpretations.

Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials

NASA Astrophysics Data System (ADS)

Takano, Yu; Kobayashi, Nobuhiko; Morikawa, Yoshitada

2018-06-01

Through computer simulations using atomistic models, it is becoming possible to calculate the atomic structures of localized defects or dopants in semiconductors, chemically active sites in heterogeneous catalysts, nanoscale structures, and active sites in biological systems precisely. Furthermore, it is also possible to clarify physical and chemical properties possessed by these nanoscale structures such as electronic states, electronic and atomic transport properties, optical properties, and chemical reactivity. It is sometimes quite difficult to clarify these nanoscale structure-function relations experimentally and, therefore, accurate computational studies are indispensable in materials science. In this paper, we review recent studies on the relation between local structures and functions for inorganic, organic, and biological systems by using atomistic computer simulations.

High resolution digital elevation modelling from TLS and UAV campaign reveals structural complexity at the 2014/15 Holuhraun eruption site, Iceland

NASA Astrophysics Data System (ADS)

Müller, Daniel; Walter, Thomas R.; Schöpa, Anne; Witt, Tanja; Steinke, Bastian; Gudmundsson, Magnús T.; Dürig, Tobias

2017-07-01

Fissure eruptions are commonly linked to magma dikes at depth, associated with elastic and anelastic surface deformation. Elastic deformation is well described by subsidence above, uplift and lateral widening perpendicular to the dike plane. The anelastic part is associated with the formation of a graben, bordered by graben parallel faults that might express as sets of fractures at the surface. Additionally secondary structures, like push ups, bends and step overs yield information about the deforming domain. The formation of such structures associated with fissure eruptions, however, is barely preserved in nature because of the rapid erosion or sediment coverage. Therefore, simple normal fault displacements are commonly assumed at dikes. At the 2014/2015 Holuhraun eruption sites (Iceland), evidence is increasing that the developing fractures are showing variations in their displacement modes. In an attempt to investigate these variations, a fieldwork mapping project combining Terrestrial Laser Scanning (TLS) and Unmanned Aerial Vehicle (UAV) based aerophoto analysis was realized. From this data, we generated locally high resolution Digital Elevation Models (DEMs) and a structural map that allows for identification of kinematic indicators and assessing particularities of the observed structures. We identified 315 fracture segments from satellite data. For single segments we measured strike directions including the amount of opening and opening angles, indicating that many of the measured fractures show transtensional dislocations. Out of these, 81 % are showing significant left-lateral slip, only 17% right-lateral slip and 2% pure tensile opening. We show that local complexities in the fracture traces and geometries are closely related to variations in the transtensional opening direction. Moreover, we identified local changes in fracture azimuths and offsets close to eruption sites, which we speculate to be associated with geometrical changes in the magma feeder itself. Results highlight that opening of fractures associated with an erupting fissure commonly show transtensional modes having both, left-lateral and right-lateral slip, with important implications for interpreting the expression of surface structures at rift zones elsewhere. Results further highlight the great value of UAV based high resolution data to contribute to the integrity of observations of structural complexities at local geologic events.

Local precision nets for monitoring movements of faults and large engineering structures

NASA Technical Reports Server (NTRS)

Henneberg, H. G.

1978-01-01

Along Bocono Fault were installed local high precision geodetic nets to observe the possible horizontal crustal deformations and movements. In the fault area there are few big structures which are also included in the mentioned investigation. In the near future, measurements shall be extended to other sites of Bocono Fault and also to the El Pilar Fault. In the same way and by similar methods high precision geodetic nets are applied in Venezuela to observe the behavior of big structures, as bridges and large dams and of earth surface deformations due to industrial activities.

Electroreduction of carbon monoxide over a copper nanocube catalyst: Surface structure and pH dependence on selectivity

DOE PAGES

Roberts, F. Sloan; Kuhl, Kendra P.; Nilsson, Anders

2016-02-16

The activity and selectivity for CO 2/CO reduction over copper electrodes is strongly dependent on the local surface structure of the catalyst and the pH of the electrolyte. Here we investigate a unique, copper nanocube surface (CuCube) as a CO reduction electrode under neutral and basic pH, using online electrochemical mass spectroscopy (OLEMS) to determine the onset potentials and relative intensities of methane and ethylene production. To relate the unique selectivity to the surface structure, the CuCube surface reactivity is compared to polycrystalline copper and three single crystals under the same reaction conditions. Here, we find that the high selectivitymore » for ethylene over the CuCube surface is most comparable to the Cu(100) surface, which has the cubic unit cell. However, the suppression of methane production over CuCube is unique to that particular surface. Basic pH is also shown to enhance ethylene selectivity on all surfaces, again with the CuCube surface being unique.« less

Localized surface plasmons in vibrating graphene nanodisks

NASA Astrophysics Data System (ADS)

Wang, Weihua; Li, Bo-Hong; Stassen, Erik; Mortensen, N. Asger; Christensen, Johan

2016-02-01

Localized surface plasmons are confined collective oscillations of electrons in metallic nanoparticles. When driven by light, the optical response is dictated by geometrical parameters and the dielectric environment and plasmons are therefore extremely important for sensing applications. Plasmons in graphene disks have the additional benefit of being highly tunable via electrical stimulation. Mechanical vibrations create structural deformations in ways where the excitation of localized surface plasmons can be strongly modulated. We show that the spectral shift in such a scenario is determined by a complex interplay between the symmetry and shape of the modal vibrations and the plasmonic mode pattern. Tuning confined modes of light in graphene via acoustic excitations, paves new avenues in shaping the sensitivity of plasmonic detectors, and in the enhancement of the interaction with optical emitters, such as molecules, for future nanophotonic devices.

Structure of solar coronal streamers

NASA Astrophysics Data System (ADS)

Schultz, C. G.

The present, direct method for the solution of generalized potential problems works outward from an O-point, under an assumption of the existence of flux surfaces. At each flux surface, a Fourier filter is used for the flux surface length variable to prevent numerical error amplifications, and the value of the inverse curvature radius and the normal direction are filtered to avoid the effects of local wrinkles.

Spatially resolved surface valence gradient and structural transformation of lithium transition metal oxides in lithium-ion batteries.

PubMed

Liu, Hanshuo; Bugnet, Matthieu; Tessaro, Matteo Z; Harris, Kristopher J; Dunham, Mark J R; Jiang, Meng; Goward, Gillian R; Botton, Gianluigi A

2016-10-26

Layered lithium transition metal oxides are one of the most important types of cathode materials in lithium-ion batteries (LIBs) that possess high capacity and relatively low cost. Nevertheless, these layered cathode materials suffer structural changes during electrochemical cycling that could adversely affect the battery performance. Clear explanations of the cathode degradation process and its initiation, however, are still under debate and not yet fully understood. We herein systematically investigate the chemical evolution and structural transformation of the LiNi x Mn y Co 1-x-y O 2 (NMC) cathode material in order to understand the battery performance deterioration driven by the cathode degradation upon cycling. Using high-resolution electron energy loss spectroscopy (HR-EELS) we clarify the role of transition metals in the charge compensation mechanism, particularly the controversial Ni 2+ (active) and Co 3+ (stable) ions, at different states-of-charge (SOC) under 4.6 V operation voltage. The cathode evolution is studied in detail from the first-charge to long-term cycling using complementary diagnostic tools. With the bulk sensitive 7 Li nuclear magnetic resonance (NMR) measurements, we show that the local ordering of transition metal and Li layers (R3[combining macron]m structure) is well retained in the bulk material upon cycling. In complement to the bulk measurements, we locally probe the valence state distribution of cations and the surface structure of NMC particles using EELS and scanning transmission electron microscopy (STEM). The results reveal that the surface evolution of NMC is initiated in the first-charging step with a surface reduction layer formed at the particle surface. The NMC surface undergoes phase transformation from the layered structure to a poor electronic and ionic conducting transition-metal oxide rock-salt phase (R3[combining macron]m → Fm3[combining macron]m), accompanied by irreversible lithium and oxygen loss. In addition to the electrochemical cycling effect, electrolyte exposure also shows non-negligible influence on cathode surface degradation. These chemical and structural changes of the NMC cathode could contribute to the first-cycle coulombic inefficiency, restrict the charge transfer characteristics and ultimately impact the cell capacity.

Shatter cones at the Keurusselkä impact structure and their relation to local jointing

NASA Astrophysics Data System (ADS)

Hasch, Maximilian; Reimold, Wolf Uwe; Raschke, Ulli; Zaag, Patrice Tristan

2016-08-01

Shatter cones are the only distinct meso- to macroscopic recognition criterion for impact structures, yet not all is known about their formation. The Keurusselkä impact structure, Finland, is interesting in that it presents a multitude of well-exposed shatter cones in medium- to coarse-grained granitoids. The allegedly 27 km wide Keurusselkä impact structure was formed about 1150 Ma ago in rocks of the Central Finland Granitoid Complex. Special attention was paid in this work to possible relationships between shatter cones and local, as well as regionally occurring, fracture or joint systems. A possible shatter cone find outside the previously suggested edge of the structure could mean that the Keurusselkä impact structure is larger than previously thought. The spacing between joints/fractures from regional joint systems was influenced by the impact, but impact-induced fractures strongly follow the regional joint orientation trends. There is a distinct relationship between shatter cones and joints: shatter cones occur on and against joint surfaces of varied orientations and belonging to the regional orientation trends. Planar fractures (PF) and planar deformation features (PDF) were found in three shatter cone samples from the central-most part of the impact structure, whereas other country rock samples from the same level of exposure but further from the assumed center lack shock deformation features. PDF occurrence is enhanced within 5 mm of shatter cone surfaces, which is interpreted to suggest that shock wave reverberation at preimpact joints could be responsible for this local enhancement of shock deformation. Some shatter cone surfaces are coated with a quasi-opaque material which is also found in conspicuous veinlets that branch off from shatter cone surfaces and resemble pseudotachylitic breccia veins. The vein-filling is composed of two mineral phases, one of which could be identified as a montmorillonitic phyllosilicate. The second phase could not be identified yet. The original composition of the fill could not be determined. Further work is required on this material. Observed joints and fractures were discussed against findings from Barringer impact crater. They show that impact-induced joints in the basement rock do not follow impact-specific orientations (such as radial, conical, or concentric).

Molecular dynamics simulation of the local concentration and structure in multicomponent aerosol nanoparticles under atmospheric conditions.

PubMed

Karadima, Katerina S; Mavrantzas, Vlasis G; Pandis, Spyros N

2017-06-28

Molecular dynamics (MD) simulations were employed to investigate the local structure and local concentration in atmospheric nanoparticles consisting of an organic compound (cis-pinonic acid or n-C 30 H 62 ), sulfate and ammonium ions, and water. Simulations in the isothermal-isobaric (NPT) statistical ensemble under atmospheric conditions with a prespecified number of molecules of the abovementioned compounds led to the formation of a nanoparticle. Calculations of the density profiles of all the chemical species in the nanoparticle, the corresponding radial pair distribution functions, and their mobility inside the nanoparticle revealed strong interactions developing between sulfate and ammonium ions. However, sulfate and ammonium ions prefer to populate the central part of the nanoparticle under the simulated conditions, whereas organic molecules like to reside at its outer surface. Sulfate and ammonium ions were practically immobile; in contrast, the organic molecules exhibited appreciable mobility at the outer surface of the nanoparticle. When the organic compound was a normal alkane (e.g. n-C 30 H 62 ), a well-organized (crystalline-like) phase was rapidly formed at the free surface of the nanoparticle and remained separate from the rest of the species.

Pair correlation functions and the wavevector-dependent surface tension in a simple density functional treatment of the liquid-vapour interface.

PubMed

Parry, A O; Rascón, C; Willis, G; Evans, R

2014-09-03

We study the density-density correlation function G(r, r') in the interfacial region of a fluid (or Ising-like magnet) with short-ranged interactions using square gradient density functional theory. Adopting a simple double parabola approximation for the bulk free-energy density, we first show that the parallel Fourier transform G(z, z'; q) and local structure factor S(z; q) separate into bulk and excess contributions. We attempt to account for both contributions by deriving an interfacial Hamiltonian, characterised by a wavevector dependent surface tension σ(q), and then reconstructing density correlations from correlations in the interface position. We show that the standard crossing criterion identification of the interface, as a surface of fixed density (or magnetization), does not explain the separation of G(z, z'; q) and the form of the excess contribution. We propose an alternative definition of the interface position based on the properties of correlations between points that 'float' with the surface and show that this describes the full q and z dependence of the excess contributions to both G and S. However, neither the 'crossing-criterion' nor the new 'floating interface' definition of σ(q) are quantities directly measurable from the total structure factor S(tot)(q) which contains additional q dependence arising from the non-local relation between fluctuations in the interfacial position and local density. Since it is the total structure factor that is measured experimentally or in simulations, our results have repercussions for earlier attempts to extract and interpret σ(q).

Decentralized control experiments on NASA's flexible grid

NASA Technical Reports Server (NTRS)

Ozguner, U.; Yurkowich, S.; Martin, J., III; Al-Abbass, F.

1986-01-01

Methods arising from the area of decentralized control are emerging for analysis and control synthesis for large flexible structures. In this paper the control strategy involves a decentralized model reference adaptive approach using a variable structure control. Local models are formulated based on desired damping and response time in a model-following scheme for various modal configurations. Variable structure controllers are then designed employing co-located angular rate and position feedback. In this scheme local control forces the system to move on a local sliding mode in some local error space. An important feature of this approach is that the local subsystem is made insensitive to dynamical interactions with other subsystems once the sliding surface is reached. Experiments based on the above have been performed for NASA's flexible grid experimental apparatus. The grid is designed to admit appreciable low-frequency structural dynamics, and allows for implementation of distributed computing components, inertial sensors, and actuation devices. A finite-element analysis of the grid provides the model for control system design and simulation; results of several simulations are reported on here, and a discussion of application experiments on the apparatus is presented.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roberts, F. Sloan; Kuhl, Kendra P.; Nilsson, Anders

The activity and selectivity for CO 2/CO reduction over copper electrodes is strongly dependent on the local surface structure of the catalyst and the pH of the electrolyte. Here we investigate a unique, copper nanocube surface (CuCube) as a CO reduction electrode under neutral and basic pH, using online electrochemical mass spectroscopy (OLEMS) to determine the onset potentials and relative intensities of methane and ethylene production. To relate the unique selectivity to the surface structure, the CuCube surface reactivity is compared to polycrystalline copper and three single crystals under the same reaction conditions. Here, we find that the high selectivitymore » for ethylene over the CuCube surface is most comparable to the Cu(100) surface, which has the cubic unit cell. However, the suppression of methane production over CuCube is unique to that particular surface. Basic pH is also shown to enhance ethylene selectivity on all surfaces, again with the CuCube surface being unique.« less

Tactile recognition and localization using object models: the case of polyhedra on a plane.

PubMed

Gaston, P C; Lozano-Perez, T

1984-03-01

This paper discusses how data from multiple tactile sensors may be used to identify and locate one object, from among a set of known objects. We use only local information from sensors: 1) the position of contact points and 2) ranges of surface normals at the contact points. The recognition and localization process is structured as the development and pruning of a tree of consistent hypotheses about pairings between contact points and object surfaces. In this paper, we deal with polyhedral objects constrained to lie on a known plane, i.e., having three degrees of positioning freedom relative to the sensors. We illustrate the performance of the algorithm by simulation.

Microreplication of laser-fabricated surface and three-dimensional structures

NASA Astrophysics Data System (ADS)

Koroleva, Anastasia; Schlie, Sabrina; Fadeeva, Elena; Gittard, Shaun D.; Miller, Philip; Ovsianikov, Aleksandr; Koch, Jürgen; Narayan, Roger J.; Chichkov, Boris N.

2010-12-01

The fabrication of defined surface topographies and three-dimensional structures is a challenging process for various applications, e.g. in photonics and biomedicine. Laser-based technologies provide a promising approach for the production of such structures. The advantages of femtosecond laser ablation and two-photon polymerization for microstructuring are well known. However, these methods cannot be applied to all materials and are limited by their high cost and long production time. In this study, biomedical applications of an indirect rapid prototyping, molding microreplication of laser-fabricated two- and three-dimensional structures are examined. We demonstrate that by this method any laser-generated surface topography as well as three-dimensional structures can be replicated in various materials without losing the original geometry. The replication into multiple copies enables fast and perfect reproducibility of original microstructures for investigations of cell-surface interactions. Compared to unstructured materials, we observe that microstructures have strong influence on morphology and localization of fibroblasts, whereas neuroblastoma cells are not negatively affected.

The hydration structure at yttria-stabilized cubic zirconia (110)-water interface with sub-Ångström resolution

DOE PAGES

Hou, Binyang; Kim, Seunghyun; Kim, Taeho; ...

2016-06-15

The interfacial hydration structure of yttria-stabilized cubic zirconia (110) surface in contact with water was determined with ~0.5 Å resolution by high-resolution X-ray reflectivity measurement. The terminal layer shows a reduced electron density compared to the following substrate lattice layers, which indicates there are additional defects generated by metal depletion as well as intrinsic oxygen vacancies, both of which are apparently filled by water species. Above this top surface layer, two additional adsorbed layers are observed forming a characteristic interfacial hydration structure. The first adsorbed layer shows abnormally high density as pure water and likely includes metal species, whereas themore » second layer consists of pure water. The observed interfacial hydration structure seems responsible for local equilibration of the defective surface in water and eventually regulating the long-term degradation processes. As a result, the multitude of water interactions with the zirconia surface results in the complex but highly ordered interfacial structure constituting the reaction front.« less

Generation of intermittent gravitocapillary waves via parametric forcing

NASA Astrophysics Data System (ADS)

Castillo, Gustavo; Falcón, Claudio

2018-04-01

We report on the generation of an intermittent wave field driven by a horizontally moving wave maker interacting with Faraday waves. The spectrum of the local gravitocapillary surface wave fluctuations displays a power law in frequency for a wide range of forcing parameters. We compute the probability density function of the local surface height increments, which show that they change strongly across time scales. The structure functions of these increments are shown to display power laws as a function of the time lag, with exponents that are nonlinear functions of the order of the structure function. We argue that the origin of this scale-invariant intermittent spectrum is the Faraday wave pattern breakup due to its advection by the propagating gravity waves. Finally, some interpretations are proposed to explain the appearance of this intermittent spectrum.

Surface Structuring with Polarization-Singular Femtosecond Laser Beams Generated by a q-plate

PubMed Central

Nivas, Jijil JJ; Cardano, Filippo; Song, Zhenming; Rubano, Andrea; Fittipaldi, Rosalba; Vecchione, Antonio; Paparo, Domenico; Marrucci, Lorenzo; Bruzzese, Riccardo; Amoruso, Salvatore

2017-01-01

In the last few years femtosecond optical vortex beams with different spatial distributions of the state of polarization (e.g. azimuthal, radial, spiral, etc.) have been used to generate complex, regular surface patterns on different materials. Here we present an experimental investigation on direct femtosecond laser surface structuring based on a larger class of vector beams generated by means of a q-plate with topological charge q = +1/2. In fact, voltage tuning of q-plate optical retardation allows generating a family of ultrashort laser beams with a continuous spatial evolution of polarization and fluence distribution in the focal plane. These beams can be thought of as a controlled coherent superposition of a Gaussian beam with uniform polarization and a vortex beam with a radial or azimuthal state of polarization. The use of this family of ultrashort laser beams in surface structuring leads to a further extension of the achievable surface patterns. The comparison of theoretical predictions of the vector beam characteristics at the focal plane and the generated surface patterns is used to rationalize the dependence of the surface structures on the local state of the laser beam, thus offering an effective way to either design unconventional surface structures or diagnose complex ultrashort laser beams. PMID:28169342

Surface Structuring with Polarization-Singular Femtosecond Laser Beams Generated by a q-plate.

PubMed

Nivas, Jijil Jj; Cardano, Filippo; Song, Zhenming; Rubano, Andrea; Fittipaldi, Rosalba; Vecchione, Antonio; Paparo, Domenico; Marrucci, Lorenzo; Bruzzese, Riccardo; Amoruso, Salvatore

2017-02-07

In the last few years femtosecond optical vortex beams with different spatial distributions of the state of polarization (e.g. azimuthal, radial, spiral, etc.) have been used to generate complex, regular surface patterns on different materials. Here we present an experimental investigation on direct femtosecond laser surface structuring based on a larger class of vector beams generated by means of a q-plate with topological charge q = +1/2. In fact, voltage tuning of q-plate optical retardation allows generating a family of ultrashort laser beams with a continuous spatial evolution of polarization and fluence distribution in the focal plane. These beams can be thought of as a controlled coherent superposition of a Gaussian beam with uniform polarization and a vortex beam with a radial or azimuthal state of polarization. The use of this family of ultrashort laser beams in surface structuring leads to a further extension of the achievable surface patterns. The comparison of theoretical predictions of the vector beam characteristics at the focal plane and the generated surface patterns is used to rationalize the dependence of the surface structures on the local state of the laser beam, thus offering an effective way to either design unconventional surface structures or diagnose complex ultrashort laser beams.

Surface Structuring with Polarization-Singular Femtosecond Laser Beams Generated by a q-plate

NASA Astrophysics Data System (ADS)

Nivas, Jijil Jj; Cardano, Filippo; Song, Zhenming; Rubano, Andrea; Fittipaldi, Rosalba; Vecchione, Antonio; Paparo, Domenico; Marrucci, Lorenzo; Bruzzese, Riccardo; Amoruso, Salvatore

2017-02-01

In the last few years femtosecond optical vortex beams with different spatial distributions of the state of polarization (e.g. azimuthal, radial, spiral, etc.) have been used to generate complex, regular surface patterns on different materials. Here we present an experimental investigation on direct femtosecond laser surface structuring based on a larger class of vector beams generated by means of a q-plate with topological charge q = +1/2. In fact, voltage tuning of q-plate optical retardation allows generating a family of ultrashort laser beams with a continuous spatial evolution of polarization and fluence distribution in the focal plane. These beams can be thought of as a controlled coherent superposition of a Gaussian beam with uniform polarization and a vortex beam with a radial or azimuthal state of polarization. The use of this family of ultrashort laser beams in surface structuring leads to a further extension of the achievable surface patterns. The comparison of theoretical predictions of the vector beam characteristics at the focal plane and the generated surface patterns is used to rationalize the dependence of the surface structures on the local state of the laser beam, thus offering an effective way to either design unconventional surface structures or diagnose complex ultrashort laser beams.

Glassy nature and glass-to-crystal transition in the binary metallic glass CuZr

NASA Astrophysics Data System (ADS)

Wei, Zi-Yang; Shang, Cheng; Zhang, Xiao-Jie; Liu, Zhi-Pan

2017-06-01

The prediction for the stability of glassy material is a key challenge in physical science. Here, we report a theoretical framework to predict the glass stability based on stochastic surface walking global optimization and reaction pathway sampling. This is demonstrated by revealing for the first time the global potential energy surface (PES) of two systems, CuZr binary metallic glass and nonglassy pure Cu systems, and establishing the lowest energy pathways linking glassy/amorphous structures with crystalline structures. The CuZr system has a significant number of glassy structures on PES that are ˜0.045 eV /atom above the crystal structure. Two clear trends are identified from global PES in the glass-to-crystal transition of the CuZr system: (i) the local Zr-Cu coordination (nearest neighbor) increases, and (ii) the local Zr bonding environment becomes homogeneous. This allows us to introduce quantitative structural and energetics conditions to distinguish the glassy structures from the crystalline structures. Because of the local Zr-Cu exchange in the glass-to-crystal transition, a high reaction barrier (>0.048 eV /atom ) is present to separate the glassy structures and the crystals in CuZr. By contrast, the Cu system, although it does possess amorphous structures that appear at much higher energy (˜0.075 eV /atom ) with respect to the crystal structure, has very low reaction barriers for the crystallization of amorphous structures, i.e. <0.011 eV /atom . The quantitative data on PES now available from global optimization techniques deepens our understanding on the microscopic nature of glassy material and might eventually facilitate the design of stable glassy materials.

Localized atrophy of the thalamus and slowed cognitive processing speed in MS patients.

PubMed

Bergsland, Niels; Zivadinov, Robert; Dwyer, Michael G; Weinstock-Guttman, Bianca; Benedict, Ralph Hb

2016-09-01

Deep gray matter (DGM) atrophy is common in multiple sclerosis (MS), but no studies have investigated surface-based structure changes over time with respect to healthy controls (HCs). Moreover, the relationship between cognition and the spatio-temporal evolution of DGM atrophy is poorly understood. To explore DGM structural differences between MS and HCs over time in relation to neuropsychological (NP) outcomes. The participants were 44 relapsing-remitting and 20 secondary progressive MS patients and 22 HCs. All were scanned using 3T magnetic resonance imaging (MRI) at baseline and 3-year follow-up. NP examination emphasized consensus standard tests of processing speed and memory. We performed both volumetric and shape analysis of DGM structures and assessed their relationships with cognition. Compared to HCs, MS patients presented with significantly smaller DGM volumes. For the thalamus and caudate, differences in shape were mostly localized along the lateral ventricles. NP outcomes were related to both volume and shape of the DGM structures. Over 3 years, decreased cognitive processing speed was related to localized atrophy on the anterior and superior surface of the left thalamus. These findings highlight the role of atrophy in the anterior nucleus of the thalamus and its relation to cognitive decline in MS. © The Author(s), 2015.

Pre-evaluation and interactive editing of B-spline and GERBS curves and surfaces

NASA Astrophysics Data System (ADS)

Laksâ, Arne

2017-12-01

Interactive computer based geometry editing is very useful for designers and artists. Our goal has been to develop useful tools for geometry editing in a way that increases the ability for creative design. When we interactively editing geometry, we want to see the change happening gradually and smoothly on the screen. Pre-evaluation is a tool for increasing the speed of the graphics when doing interactive affine operation on control points and control surfaces. It is then possible to add details on surfaces, and change shape in a smooth and continuous way. We use pre-evaluation on basis functions, on blending functions and on local surfaces. Pre-evaluation can be made hierarchi-cally and is thus useful for local refinements. Sampling and plotting of curves, surfaces and volumes can today be handled by the GPU and it is therefore important to have a structured organization and updating system to be able to make interactive editing as smooth and user friendly as possible. In the following, we will show a structure for pre-evaluation and an optimal organisation of the computation and we will show the effect of implementing both of these techniques.

Automatic recognition of surface landmarks of anatomical structures of back and posture

NASA Astrophysics Data System (ADS)

Michoński, Jakub; Glinkowski, Wojciech; Witkowski, Marcin; Sitnik, Robert

2012-05-01

Faulty postures, scoliosis and sagittal plane deformities should be detected as early as possible to apply preventive and treatment measures against major clinical consequences. To support documentation of the severity of deformity and diminish x-ray exposures, several solutions utilizing analysis of back surface topography data were introduced. A novel approach to automatic recognition and localization of anatomical landmarks of the human back is presented that may provide more repeatable results and speed up the whole procedure. The algorithm was designed as a two-step process involving a statistical model built upon expert knowledge and analysis of three-dimensional back surface shape data. Voronoi diagram is used to connect mean geometric relations, which provide a first approximation of the positions, with surface curvature distribution, which further guides the recognition process and gives final locations of landmarks. Positions obtained using the developed algorithms are validated with respect to accuracy of manual landmark indication by experts. Preliminary validation proved that the landmarks were localized correctly, with accuracy depending mostly on the characteristics of a given structure. It was concluded that recognition should mainly take into account the shape of the back surface, putting as little emphasis on the statistical approximation as possible.

Probabilistic #D data fusion for multiresolution surface generation

NASA Technical Reports Server (NTRS)

Manduchi, R.; Johnson, A. E.

2002-01-01

In this paper we present an algorithm for adaptive resolution integration of 3D data collected from multiple distributed sensors. The input to the algorithm is a set of 3D surface points and associated sensor models. Using a probabilistic rule, a surface probability function is generated that represents the probability that a particular volume of space contains the surface. The surface probability function is represented using an octree data structure; regions of space with samples of large conariance are stored at a coarser level than regions of space containing samples with smaller covariance. The algorithm outputs an adaptive resolution surface generated by connecting points that lie on the ridge of surface probability with triangles scaled to match the local discretization of space given by the algorithm, we present results from 3D data generated by scanning lidar and structure from motion.

77 FR 42483 - Application(s) for Duty-Free Entry of Scientific Instruments

Federal Register 2010, 2011, 2012, 2013, 2014

2012-07-19

... creating artificial nanoscale structures on an atom-by- atom basis using nascent atom manipulation techniques. The instrument will be used to investigate the amount of force required to move one atom on a materials surface while simultaneously measuring local electronic structural changes during atom movement...

Hypogeal geological survey in the "Grotta del Re Tiberio" natural cave (Apennines, Italy): a valid tool for reconstructing the structural setting

NASA Astrophysics Data System (ADS)

Ghiselli, Alice; Merazzi, Marzio; Strini, Andrea; Margutti, Roberto; Mercuriali, Michele

2011-06-01

As karst systems are natural windows to the underground, speleology, combined with geological surveys, can be useful tools for helping understand the geological evolution of karst areas. In order to enhance the reconstruction of the structural setting in a gypsum karst area (Vena del Gesso, Romagna Apennines), a detailed analysis has been carried out on hypogeal data. Structural features (faults, fractures, tectonic foliations, bedding) have been mapped in the "Grotta del Re Tiberio" cave, in the nearby gypsum quarry tunnels and open pit benches. Five fracture systems and six fault systems have been identified. The fault systems have been further analyzed through stereographic projections and geometric-kinematic evaluations in order to reconstruct the relative chronology of these structures. This analysis led to the detection of two deformation phases. The results permitted linking of the hypogeal data with the surface data both at a local and regional scale. At the local scale, fracture data collected in the underground have been compared with previous authors' surface data coming from the quarry area. The two data sets show a very good correspondence, as every underground fracture system matches with one of the surface fracture system. Moreover, in the cave, a larger number of fractures belonging to each system could be mapped. At the regional scale, the two deformation phases detected can be integrated in the structural setting of the study area, thereby enhancing the tectonic interpretation of the area ( e.g., structures belonging to a new deformation phase, not reported before, have been identified underground). The structural detailed hypogeal survey has, thus, provided very useful data, both by integrating the existing information and revealing new data not detected at the surface. In particular, some small structures ( e.g., displacement markers and short fractures) are better preserved in the hypogeal environment than on the surface where the outcropping gypsum is more exposed to dissolution and recrystallization. The hypogeal geological survey, therefore, can be considered a powerful tool for integrating the surface and log data in order to enhance the reconstruction of the deformational history and to get a three-dimensional model of the bedrock in karst areas.

Hydration and Thermal Expansion in Anatase Nanoparticles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, He; Li, Qiang; Ren, Yang

A tunable thermal expansion is reported in nanosized anatase by taking advantage of surface hydration. The coefficient of thermal expansion of 4 nm TiO2 along a-axis is negative with a hydrated surface and is positive without a hydrated surface. High-energy synchrotron X-ray pair distribution function analysis combined with ab initio calculations on the specific hydrated surface are carried out to reveal the local structure distortion that is responsible for the unusual negative thermal expansion.

Control of microfabricated structures powered by flagellated bacteria using phototaxis

NASA Astrophysics Data System (ADS)

Steager, Edward; Kim, Chang-Beom; Patel, Jigarkumar; Bith, Socheth; Naik, Chandan; Reber, Lindsay; Kim, Min Jun

2007-06-01

Flagellated bacteria have been employed as microactuators in low Reynolds number fluidic environments. SU-8 microstructures have been fabricated and released on the surface of swarming Serratia marcescens, and the flagella propel the structures along the swarm surface. Phototactic control of these structures is demonstrated by exposing the localized regions of the swarm to ultraviolet light. The authors additionally discuss the control of microstructures in an open channel powered by bacteria which have been docked through a blotting technique. A tracking algorithm has been developed to analyze swarming patterns of the bacteria as well as the kinematics of the microstructures.

Role of oxygen functional groups for structure and dynamics of interfacial water on low rank coal surface: a molecular dynamics simulation

NASA Astrophysics Data System (ADS)

You, Xiaofang; Wei, Hengbin; Zhu, Xianchang; Lyu, Xianjun; Li, Lin

2018-07-01

Molecular dynamics simulations were employed to study the effects of oxygen functional groups for structure and dynamics properties of interfacial water molecules on the subbituminous coal surface. Because of complex composition and structure, the graphite surface modified by hydroxyl, carboxyl and carbonyl groups was used to represent the surface model of subbituminous coal according to XPS results, and the composing proportion for hydroxyl, carbonyl and carboxyl is 25:3:5. The hydration energy with -386.28 kJ/mol means that the adsorption process between water and coal surface is spontaneous. Density profiles for oxygen atoms and hydrogen atoms indicate that the coal surface properties affect the structural and dynamic characteristics of the interfacial water molecules. The interfacial water exhibits much more ordering than bulk water. The results of radial distribution functions, mean square displacement and local self-diffusion coefficient for water molecule related to three oxygen moieties confirmed that the water molecules prefer to absorb with carboxylic groups, and adsorption of water molecules at the hydroxyl and carbonyl is similar.

Microfluidic Surface Plasmon Resonance Sensors: From Principles to Point-of-Care Applications

PubMed Central

Wang, Da-Shin; Fan, Shih-Kang

2016-01-01

Surface plasmon resonance (SPR) is a label-free, highly-sensitive, and real-time sensing technique. Conventional SPR sensors, which involve a planar thin gold film, have been widely exploited in biosensing; various miniaturized formats have been devised for portability purposes. Another type of SPR sensor which utilizes localized SPR (LSPR), is based on metal nanostructures with surface plasmon modes at the structural interface. The resonance condition is sensitive to the refractive index change of the local medium. The principles of these two types of SPR sensors are reviewed and their integration with microfluidic platforms is described. Further applications of microfluidic SPR sensors to point-of-care (POC) diagnostics are discussed. PMID:27472340

RPBS: Rotational Projected Binary Structure for point cloud representation

NASA Astrophysics Data System (ADS)

Fang, Bin; Zhou, Zhiwei; Ma, Tao; Hu, Fangyu; Quan, Siwen; Ma, Jie

2018-03-01

In this paper, we proposed a novel three-dimension local surface descriptor named RPBS for point cloud representation. First, points cropped form the query point within a predefined radius is regard as a local surface patch. Then pose normalization is done to the local surface to equip our descriptor with the invariance to rotation transformation. To obtain more information about the cropped surface, multi-view representation is formed by successively rotating it along the coordinate axis. Further, orthogonal projections to the three coordinate plane are adopted to construct two-dimension distribution matrixes, and binarization is applied to each matrix by following the rule that whether the grid is occupied, if yes, set the grid one, otherwise zero. We calculate the binary maps from all the viewpoints and concatenate them together as the final descriptor. Comparative experiments for evaluating our proposed descriptor is conducted on the standard dataset named Bologna with several state-of-the-art 3D descriptors, and results show that our descriptor achieves the best performance on feature matching experiments.

Impact of Tissue Factor Localization on Blood Clot Structure and Resistance under Venous Shear.

PubMed

Govindarajan, Vijay; Zhu, Shu; Li, Ruizhi; Lu, Yichen; Diamond, Scott L; Reifman, Jaques; Mitrophanov, Alexander Y

2018-02-27

The structure and growth of a blood clot depend on the localization of tissue factor (TF), which can trigger clotting during the hemostatic process or promote thrombosis when exposed to blood under pathological conditions. We sought to understand how the growth, structure, and mechanical properties of clots under flow are shaped by the simultaneously varying TF surface density and its exposure area. We used an eight-channel microfluidic device equipped with a 20- or 100-μm-long collagen surface patterned with lipidated TF of surface densities ∼0.1 and ∼2 molecules/μm 2 . Human whole blood was perfused at venous shear, and clot growth was continually measured. Using our recently developed computational model of clot formation, we performed simulations to gain insights into the clot's structure and its resistance to blood flow. An increase in TF exposure area resulted not only in accelerated bulk platelet, thrombin, and fibrin accumulation, but also in increased height of the platelet mass and increased clot resistance to flow. Moreover, increasing the TF surface density or exposure area enhanced platelet deposition by approximately twofold, and thrombin and fibrin generation by greater than threefold, thereby increasing both clot size and its viscous resistance. Finally, TF effects on blood flow occlusion were more pronounced for the longer thrombogenic surface than for the shorter one. Our results suggest that TF surface density and its exposure area can independently enhance both the clot's occlusivity and its resistance to blood flow. These findings provide, to our knowledge, new insights into how TF affects thrombus growth in time and space under flow. Copyright © 2018 Biophysical Society. All rights reserved.

First-principles study of the Kondo physics of a single Pu impurity in a Th host

DOE PAGES

Zhu, Jian -Xin; Albers, R. C.; Haule, K.; ...

2015-04-23

Based on its condensed-matter properties, crystal structure, and metallurgy, which includes a phase diagram with six allotropic phases, plutonium is one of the most complicated pure elements in its solid state. Its anomalous properties, which are indicative of a very strongly correlated state, are related to its special position in the periodic table, which is at the boundary between the light actinides that have itinerant 5f electrons and the heavy actinides that have localized 5f electrons. As a foundational study to probe the role of local electronic correlations in Pu, we use the local-density approximation together with a continuous-time quantummore » Monte Carlo simulation to investigate the electronic structure of a single Pu atom that is either substitutionally embedded in the bulk and or adsorbed on the surface of a Th host. This is a simpler case than the solid phases of Pu metal. With the Pu impurity atom we have found a Kondo resonance peak, which is an important signature of electronic correlations, in the local density of states around the Fermi energy. We show that the peak width of this resonance is narrower for Pu atoms at the surface of Th than for those in the bulk due to a weakened Pu - 5f hybridization with the ligands at the surface.« less

An optimized surface plasmon photovoltaic structure using energy transfer between discrete nano-particles.

PubMed

Lin, Albert; Fu, Sze-Ming; Chung, Yen-Kai; Lai, Shih-Yun; Tseng, Chi-Wei

2013-01-14

Surface plasmon enhancement has been proposed as a way to achieve higher absorption for thin-film photovoltaics, where surface plasmon polariton(SPP) and localized surface plasmon (LSP) are shown to provide dense near field and far field light scattering. Here it is shown that controlled far-field light scattering can be achieved using successive coupling between surface plasmonic (SP) nano-particles. Through genetic algorithm (GA) optimization, energy transfer between discrete nano-particles (ETDNP) is identified, which enhances solar cell efficiency. The optimized energy transfer structure acts like lumped-element transmission line and can properly alter the direction of photon flow. Increased in-plane component of wavevector is thus achieved and photon path length is extended. In addition, Wood-Rayleigh anomaly, at which transmission minimum occurs, is avoided through GA optimization. Optimized energy transfer structure provides 46.95% improvement over baseline planar cell. It achieves larger angular scattering capability compared to conventional surface plasmon polariton back reflector structure and index-guided structure due to SP energy transfer through mode coupling. Via SP mediated energy transfer, an alternative way to control the light flow inside thin-film is proposed, which can be more efficient than conventional index-guided mode using total internal reflection (TIR).

Theoretical study on surface plasmon properties of gold nanostars

NASA Astrophysics Data System (ADS)

Shan, Feng; Zhang, Tong

2018-03-01

With the rapid development of nanotechnology, the surface plasmon properties of metal nanostructures have become the focus of research. In this paper, a multi-tip gold nanostars (GNSs) structure is designed theoretically, and its surface plasmon properties are simulated by using the finite element method (FEM), which is practical and versatile. Compared with the traditional spherical and triangular plate particles, the results show that the tip structure of the GNSs has a stronger hot spots effect, resulting in greater local field enhancement properties. The relationship between the structure parameters of GNSs and their resonance peaks was also studied. The results indicate that the resonance peaks of GNSs depend strongly on the size, spacing between two GNSs, quantity and refractive index of the GNSs.

Magnetism on a Boron-doped Si(111)-√ 3 × √ 3 Surface

NASA Astrophysics Data System (ADS)

Moon, Chang-Youn; Eom, Daejin; Koo, Ja-Yong

2018-03-01

We perform first-principles calculation to investigate the possible magnetism on the Si(111)-√ 3 × √ 3 surface, which is stabilized for highly boron-doped samples. When the silicon adatom on top of a boron atom is removed to form a defect structure, three silicon dangling bonds are exposed, generating half-filled doubly degenerate energy levels in the band gap, which stabilizes a local magnetic moment of 2 μ B . When many such defect structures are adjacent to one another, they are found to align antiferromagnetically. However, we demonstrate that the ferromagnetism can be stabilized by adjusting the number of electrons in the defects, suggesting a possibility towards spintronic applications for this unique silicon surface structure.

Direct quantitative identification of the “surface trans-effect”

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deimel, Peter S.; Bababrik, Reda M.; Wang, Bin

The strong parallels between coordination chemistry and adsorption on metal surfaces, with molecules and ligands forming local bonds to individual atoms within a metal surface, have been established over many years of study. The recently proposed “surface trans-effect” (STE) appears to be a further manifestation of this analogous behaviour, but so far the true nature of the modified molecule–metal surface bonding has been unclear. The STE could play an important role in determining the reactivities of surface-supported metal–organic complexes, influencing the design of systems for future applications. However, the current understanding of this effect is incomplete and lacks reliable structuralmore » parameters with which to benchmark theoretical calculations. Using X-ray standing waves, we demonstrate that ligation of ammonia and water to iron phthalocyanine (FePc) on Ag(111) increases the adsorption height of the central Fe atom; dispersion corrected density functional theory calculations accurately model this structural effect. The calculated charge redistribution in the FePc/H 2O electronic structure induced by adsorption shows an accumulation of charge along the σ-bonding direction between the surface, the Fe atom and the water molecule, similar to the redistribution caused by ammonia. Finally, this apparent σ-donor nature of the observed STE on Ag(111) is shown to involve bonding to the delocalised metal surface electrons rather than local bonding to one or more surface atoms, thus indicating that this is a true surface trans-effect.« less

Direct quantitative identification of the “surface trans-effect”

DOE PAGES

Deimel, Peter S.; Bababrik, Reda M.; Wang, Bin; ...

2016-06-09

The strong parallels between coordination chemistry and adsorption on metal surfaces, with molecules and ligands forming local bonds to individual atoms within a metal surface, have been established over many years of study. The recently proposed “surface trans-effect” (STE) appears to be a further manifestation of this analogous behaviour, but so far the true nature of the modified molecule–metal surface bonding has been unclear. The STE could play an important role in determining the reactivities of surface-supported metal–organic complexes, influencing the design of systems for future applications. However, the current understanding of this effect is incomplete and lacks reliable structuralmore » parameters with which to benchmark theoretical calculations. Using X-ray standing waves, we demonstrate that ligation of ammonia and water to iron phthalocyanine (FePc) on Ag(111) increases the adsorption height of the central Fe atom; dispersion corrected density functional theory calculations accurately model this structural effect. The calculated charge redistribution in the FePc/H 2O electronic structure induced by adsorption shows an accumulation of charge along the σ-bonding direction between the surface, the Fe atom and the water molecule, similar to the redistribution caused by ammonia. Finally, this apparent σ-donor nature of the observed STE on Ag(111) is shown to involve bonding to the delocalised metal surface electrons rather than local bonding to one or more surface atoms, thus indicating that this is a true surface trans-effect.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petkov, Valeri; Hessel, Colin M.; Ovtchinnikoff, Justine

High-energy synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and computer simulations is used to determine the atomic-scale structure of silicon (Si) nanoparticles obtained by two different synthetic routes. Results show that Si nanoparticles may have significant structural differences depending on the synthesis route and surface chemistry. In this case, one method produced Si nanoparticles that are highly crystalline but surface oxidized, whereas a different method yields organic ligand-passivated nanoparticles without surface oxide but that are structurally distorted at the atomic scale. Particular structural features of the oxide-free Si nanoparticles such as average first coordination numbers, length ofmore » structural coherence, and degree of local distortions are compared to their optical properties such as photoluminescence emission energy, quantum yield, and Raman spectra. A clear structure–properties correlation is observed indicating that the former may need to be taken into account when considering the latter.« less

Sensing Properties of a Fabry-Perot Dielectric Structure and Dimer Nanoparticles

DOE PAGES

Polemi, A.; Shuford, K. L.

2012-01-01

We investigate the use of a Fabry-Perot dielectric structure combined with differently shaped nanoparticles for Surface Enhanced Raman Scattering. In particular, we show how an ideal two-layer Fabry-Perot configuration enhances the local surface field of silver nanoparticles positioned on the surface of the structure. We develop the concept using disc dimers and then extend the discussion to bowtie nanoparticles. The structure is excited by a single emitter, which couples to the nanoparticles through the dielectric layers, producing a wide aperture field that can be used to excite multiple dimers. We show how an array of nanoparticles can be properly arrangedmore » in order to increase the total scattering signal generated from the structure. The layered geometry produces robust field properties in between nanoparticles, making the overall sensing characteristics less sensitive to the interparticle seperation distance and incident polarization.« less

Stripe distribution on graphene-coated Cu surface and its effect on oxidation and corrosion resistance of graphene

NASA Astrophysics Data System (ADS)

Zhang, Yanhui; Zhang, Haoran; Chen, Zhiying; Ge, Xiaoming; Liang, Yijian; Hu, Shike; Deng, Rongxuan; Sui, Yan-ping; Yu, Guang-hui

2017-06-01

The morphology and distribution of the stripes caused by Cu surface reconstruction were measured, and the effects of stripes on graphene stability were studied by oxidation and corrosion. The results reveal that the stripes are determined by the crystal orientation of both the Cu surface and graphene, which can both change the stripe distribution, and the stripes can also be influenced by the graphene thickness. The stripes would not induce cracks or destruction to the graphene. The oxidation resistance of graphene can be improved by Cu surface reconstruction. The local nonuniform distortion of the stripe area may induce a bigger strain in the graphene which, in turn, may induce structure instability and result in local stability degeneration in the stripe area.

Local structures of mesoporous bioactive glasses and their surface alterations in vitro: inferences from solid-state nuclear magnetic resonance

PubMed Central

Gunawidjaja, Philips N.; Mathew, Renny; Lo, Andy Y. H.; Izquierdo-Barba, Isabel; García, Ana; Arcos, Daniel; Mattias Edén, María Vallet-Regí

2012-01-01

We review the benefits of using 29Si and 1H magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy for probing the local structures of both bulk and surface portions of mesoporous bioactive glasses (MBGs) of the CaO–SiO2−(P2O5) system. These mesoporous materials exhibit an ordered pore arrangement, and are promising candidates for improved bone and tooth implants. We discuss experimental MAS NMR results from three MBGs displaying different Ca, Si and P contents: the 29Si NMR spectra were recorded either directly by employing radio-frequency pulses to 29Si, or by magnetization transfers from neighbouring protons using cross polarization, thereby providing quantitative information about the silicate speciation present in the pore wall and at the MBG surface, respectively. The surface modifications were monitored for the three MBGs during their immersion in a simulated body fluid (SBF) for intervals between 30 min and one week. The results were formulated as a reaction sequence describing the interconversions between the distinct silicate species. We generally observed a depletion of Ca2+ ions at the MBG surface, and a minor condensation of the silicate-surface network over one week of SBF soaking. PMID:22349247

Lithography-free glass surface modification by self-masking during dry etching

NASA Astrophysics Data System (ADS)

Hein, Eric; Fox, Dennis; Fouckhardt, Henning

2011-01-01

Glass surface morphologies with defined shapes and roughness are realized by a two-step lithography-free process: deposition of an ~10-nm-thin lithographically unstructured metallic layer onto the surface and reactive ion etching in an Ar/CF4 high-density plasma. Because of nucleation or coalescence, the metallic layer is laterally structured during its deposition. Its morphology exhibits islands with dimensions of several tens of nanometers. These metal spots cause a locally varying etch velocity of the glass substrate, which results in surface structuring. The glass surface gets increasingly rougher with further etching. The mechanism of self-masking results in the formation of surface structures with typical heights and lateral dimensions of several hundred nanometers. Several metals, such as Ag, Al, Au, Cu, In, and Ni, can be employed as the sacrificial layer in this technology. Choice of the process parameters allows for a multitude of different glass roughness morphologies with individual defined and dosed optical scattering.

Mapping hydration dynamics and coupled water-protein fluctuations around a protein surface

NASA Astrophysics Data System (ADS)

Zhang, Luyuan; Wang, Lijuan; Kao, Ya-Ting; Qiu, Weihong; Yang, Yi; Okobiah, Oghaghare; Zhong, Dongping

2009-03-01

Elucidation of the molecular mechanism of water-protein interactions is critical to understanding many fundamental aspects of protein science, such as protein folding and misfolding and enzyme catalysis. We recently carried out a global mapping of protein-surface hydration dynamics around a globular α-helical protein apomyoglobin. The intrinsic optical probe tryptophan was employed to scan the protein surface one at a time by site-specific mutagenesis. With femtosecond resolution, we mapped out the dynamics of water-protein interactions with more than 20 mutants and for two states, native and molten globular. A robust bimodal distribution of time scales was observed, representing two types of water motions: local relaxation and protein-coupled fluctuations. The time scales show a strong correlation with the local protein structural rigidity and chemical identity. We also resolved two distinct contributions to the overall Stokes-shifts from the two time scales. These results are significant to understanding the role of hydration water on protein structural stability, dynamics and function.

The lawful imprecision of human surface tilt estimation in natural scenes

PubMed Central

2018-01-01

Estimating local surface orientation (slant and tilt) is fundamental to recovering the three-dimensional structure of the environment. It is unknown how well humans perform this task in natural scenes. Here, with a database of natural stereo-images having groundtruth surface orientation at each pixel, we find dramatic differences in human tilt estimation with natural and artificial stimuli. Estimates are precise and unbiased with artificial stimuli and imprecise and strongly biased with natural stimuli. An image-computable Bayes optimal model grounded in natural scene statistics predicts human bias, precision, and trial-by-trial errors without fitting parameters to the human data. The similarities between human and model performance suggest that the complex human performance patterns with natural stimuli are lawful, and that human visual systems have internalized local image and scene statistics to optimally infer the three-dimensional structure of the environment. These results generalize our understanding of vision from the lab to the real world. PMID:29384477

The lawful imprecision of human surface tilt estimation in natural scenes.

PubMed

Kim, Seha; Burge, Johannes

2018-01-31

Estimating local surface orientation (slant and tilt) is fundamental to recovering the three-dimensional structure of the environment. It is unknown how well humans perform this task in natural scenes. Here, with a database of natural stereo-images having groundtruth surface orientation at each pixel, we find dramatic differences in human tilt estimation with natural and artificial stimuli. Estimates are precise and unbiased with artificial stimuli and imprecise and strongly biased with natural stimuli. An image-computable Bayes optimal model grounded in natural scene statistics predicts human bias, precision, and trial-by-trial errors without fitting parameters to the human data. The similarities between human and model performance suggest that the complex human performance patterns with natural stimuli are lawful, and that human visual systems have internalized local image and scene statistics to optimally infer the three-dimensional structure of the environment. These results generalize our understanding of vision from the lab to the real world. © 2018, Kim et al.

Local Environment and Interactions of Liquid and Solid Interfaces Revealed by Spectral Line Shape of Surface Selective Nonlinear Vibrational Probe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Shun-Li; Fu, Li; Chase, Zizwe A.

Vibrational spectral lineshape contains important detailed information of molecular vibration and reports its specific interactions and couplings to its local environment. In this work, recently developed sub-1 cm-1 high-resolution broadband sum frequency generation vibrational spectroscopy (HR-BB-SFG-VS) was used to measure the -C≡N stretch vibration in the 4-n-octyl-4’-cyanobiphenyl (8CB) Langmuir or Langmuir-Blodgett (LB) monolayer as a unique vibrational probe, and the spectral lineshape analysis revealed the local environment and interactions at the air/water, air/glass, air/calcium fluoride and air/-quartz interfaces for the first time. The 8CB Langmuir or LB film is uniform and the vibrational spectral lineshape of its -C≡N group hasmore » been well characterized, making it a good choice as the surface vibrational probe. Lineshape analysis of the 8CB -C≡N stretch SFG vibrational spectra suggests the coherent vibrational dynamics and the structural and dynamic inhomogeneity of the -C≡N group at each interface are uniquely different. In addition, it is also found that there are significantly different roles for water molecules in the LB films on different substrate surfaces. These results demonstrated the novel capabilities of the surface nonlinear spectroscopy in characterization and in understanding the specific structures and chemical interactions at the liquid and solid interfaces in general.« less

Spin-resolved band structure of a densely packed Pb monolayer on Si(111)

NASA Astrophysics Data System (ADS)

Brand, C.; Muff, S.; Fanciulli, M.; Pfnür, H.; Tringides, M. C.; Dil, J. H.; Tegenkamp, C.

2017-07-01

Monolayer structures of Pb on Si(111) attracted recently considerable interest as superconductivity was found in these truly two-dimensional (2D) structures. In this study, we analyzed the electronic surface band structure of the so-called striped incommensurate Pb phase with 4/3 ML coverage by means of spin-resolved photoemission spectroscopy. Our results fully agree with density functional theory calculations done by Ren et al. [Phys. Rev. B 94, 075436 (2016), 10.1103/PhysRevB.94.075436]. We observe a local Zeeman-type splitting of a fully occupied and spin-polarized surface band at the K¯√{3} points. The growth of this densely packed Pb structure results in the formation of imbalanced rotational domains, which triggered the detection of C3 v symmetry forbidden spin components for surface states around the Fermi energy. Moreover, the Fermi surface of the metallic surface state of this phase is Rashba spin split and revealed a pronounced warping. However, the 2D nesting vectors are incommensurate with the atomic structure, thus keeping this system rather immune against charge density wave formation and possibly enabling a superconducting behavior.

Nonlocal response with local optics

NASA Astrophysics Data System (ADS)

Kong, Jiantao; Shvonski, Alexander J.; Kempa, Krzysztof

2018-04-01

For plasmonic systems too small for classical, local simulations to be valid, but too large for ab initio calculations to be computationally feasible, we developed a practical approach—a nonlocal-to-local mapping that enables the use of a modified local system to obtain the response due to nonlocal effects to lowest order, at the cost of higher structural complexity. In this approach, the nonlocal surface region of a metallic structure is mapped onto a local dielectric film, mathematically preserving the nonlocality of the entire system. The most significant feature of this approach is its full compatibility with conventional, highly efficient finite difference time domain (FDTD) simulation codes. Our optimized choice of mapping is based on the Feibelman's d -function formalism, and it produces an effective dielectric function of the local film that obeys all required sum rules, as well as the Kramers-Kronig causality relations. We demonstrate the power of our approach combined with an FDTD scheme, in a series of comparisons with experiments and ab initio density functional theory calculations from the literature, for structures with dimensions from the subnanoscopic to microscopic range.

Advanced concentration analysis of atom probe tomography data: Local proximity histograms and pseudo-2D concentration maps.

PubMed

Felfer, Peter; Cairney, Julie

2018-06-01

Analysing the distribution of selected chemical elements with respect to interfaces is one of the most common tasks in data mining in atom probe tomography. This can be represented by 1D concentration profiles, 2D concentration maps or proximity histograms, which represent concentration, density etc. of selected species as a function of the distance from a reference surface/interface. These are some of the most useful tools for the analysis of solute distributions in atom probe data. In this paper, we present extensions to the proximity histogram in the form of 'local' proximity histograms, calculated for selected parts of a surface, and pseudo-2D concentration maps, which are 2D concentration maps calculated on non-flat surfaces. This way, local concentration changes at interfaces or and other structures can be assessed more effectively. Copyright © 2018 Elsevier B.V. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Polemi, A.; Shuford, K. L.

We investigate the use of a Fabry-Perot dielectric structure combined with differently shaped nanoparticles for Surface Enhanced Raman Scattering. In particular, we show how an ideal two-layer Fabry-Perot configuration enhances the local surface field of silver nanoparticles positioned on the surface of the structure. We develop the concept using disc dimers and then extend the discussion to bowtie nanoparticles. The structure is excited by a single emitter, which couples to the nanoparticles through the dielectric layers, producing a wide aperture field that can be used to excite multiple dimers. We show how an array of nanoparticles can be properly arrangedmore » in order to increase the total scattering signal generated from the structure. The layered geometry produces robust field properties in between nanoparticles, making the overall sensing characteristics less sensitive to the interparticle seperation distance and incident polarization.« less

Fast protein tertiary structure retrieval based on global surface shape similarity.

PubMed

Sael, Lee; Li, Bin; La, David; Fang, Yi; Ramani, Karthik; Rustamov, Raif; Kihara, Daisuke

2008-09-01

Characterization and identification of similar tertiary structure of proteins provides rich information for investigating function and evolution. The importance of structure similarity searches is increasing as structure databases continue to expand, partly due to the structural genomics projects. A crucial drawback of conventional protein structure comparison methods, which compare structures by their main-chain orientation or the spatial arrangement of secondary structure, is that a database search is too slow to be done in real-time. Here we introduce a global surface shape representation by three-dimensional (3D) Zernike descriptors, which represent a protein structure compactly as a series expansion of 3D functions. With this simplified representation, the search speed against a few thousand structures takes less than a minute. To investigate the agreement between surface representation defined by 3D Zernike descriptor and conventional main-chain based representation, a benchmark was performed against a protein classification generated by the combinatorial extension algorithm. Despite the different representation, 3D Zernike descriptor retrieved proteins of the same conformation defined by combinatorial extension in 89.6% of the cases within the top five closest structures. The real-time protein structure search by 3D Zernike descriptor will open up new possibility of large-scale global and local protein surface shape comparison. 2008 Wiley-Liss, Inc.

Structural Features of the Pseudomonas fluorescens Biofilm Adhesin LapA Required for LapG-Dependent Cleavage, Biofilm Formation, and Cell Surface Localization

PubMed Central

Boyd, Chelsea D.; Smith, T. Jarrod; El-Kirat-Chatel, Sofiane; Newell, Peter D.; Dufrêne, Yves F.

2014-01-01

The localization of the LapA protein to the cell surface is a key step required by Pseudomonas fluorescens Pf0-1 to irreversibly attach to a surface and form a biofilm. LapA is a member of a diverse family of predicted bacterial adhesins, and although lacking a high degree of sequence similarity, family members do share common predicted domains. Here, using mutational analysis, we determine the significance of each domain feature of LapA in relation to its export and localization to the cell surface and function in biofilm formation. Our previous work showed that the N terminus of LapA is required for cleavage by the periplasmic cysteine protease LapG and release of the adhesin from the cell surface under conditions unfavorable for biofilm formation. We define an additional critical region of the N terminus of LapA required for LapG proteolysis. Furthermore, our results suggest that the domains within the C terminus of LapA are not absolutely required for biofilm formation, export, or localization to the cell surface, with the exception of the type I secretion signal, which is required for LapA export and cell surface localization. In contrast, deletion of the central repetitive region of LapA, consisting of 37 repeats of 100 amino acids, results in an inability to form a biofilm. We also used single-molecule atomic force microscopy to further characterize the role of these domains in biofilm formation on hydrophobic and hydrophilic surfaces. These studies represent the first detailed analysis of the domains of the LapA family of biofilm adhesin proteins. PMID:24837291

Algorithms for Determining Physical Responses of Structures Under Load

NASA Technical Reports Server (NTRS)

Richards, W. Lance; Ko, William L.

2012-01-01

Ultra-efficient real-time structural monitoring algorithms have been developed to provide extensive information about the physical response of structures under load. These algorithms are driven by actual strain data to measure accurately local strains at multiple locations on the surface of a structure. Through a single point load calibration test, these structural strains are then used to calculate key physical properties of the structure at each measurement location. Such properties include the structure s flexural rigidity (the product of the structure's modulus of elasticity, and its moment of inertia) and the section modulus (the moment of inertia divided by the structure s half-depth). The resulting structural properties at each location can be used to determine the structure s bending moment, shear, and structural loads in real time while the structure is in service. The amount of structural information can be maximized through the use of highly multiplexed fiber Bragg grating technology using optical time domain reflectometry and optical frequency domain reflectometry, which can provide a local strain measurement every 10 mm on a single hair-sized optical fiber. Since local strain is used as input to the algorithms, this system serves multiple purposes of measuring strains and displacements, as well as determining structural bending moment, shear, and loads for assessing real-time structural health. The first step is to install a series of strain sensors on the structure s surface in such a way as to measure bending strains at desired locations. The next step is to perform a simple ground test calibration. For a beam of length l (see example), discretized into n sections and subjected to a tip load of P that places the beam in bending, the flexural rigidity of the beam can be experimentally determined at each measurement location x. The bending moment at each station can then be determined for any general set of loads applied during operation.

Electric field effect on the electronic structure of 2D Y2C electride

NASA Astrophysics Data System (ADS)

Oh, Youngtek; Lee, Junsu; Park, Jongho; Kwon, Hyeokshin; Jeon, Insu; Wng Kim, Sung; Kim, Gunn; Park, Seongjun; Hwang, Sung Woo

2018-07-01

Electrides are ionic compounds in which electrons confined in the interstitial spaces serve as anions and are attractive owing to their exotic physical and chemical properties in terms of their low work function and efficient charge-transfer characteristics. Depending on the topology of the anionic electrons, the surface electronic structures of electrides can be significantly altered. In particular, the electronic structures of two-dimensional (2D) electride surfaces are of interest because the localized anionic electrons at the interlayer space can be naturally exposed to cleaved surfaces. In this paper, we report the electronic structure of 2D Y2C electride surface using scanning tunneling microscopy (STM) and first-principles calculations, which reveals that anionic electrons at a cleaved surface are absorbed by the surface and subsequently resurged onto the surface due to an applied electric field. We highlight that the estranged anionic electrons caused by the electric field occupy the slightly shifted crystallographic site compared with a bulk Y2C electride. We also measure the work function of the Y2C single crystal, and it shows a slightly lower value than the calculated one, which appears to be due to the electric field from the STM junction.

Flow-driven Assembly of Microcapsule Towers

NASA Astrophysics Data System (ADS)

Shum, Henry; Balazs, Anna

2016-11-01

Large populations of the slime mold, Dictyostelium discoideum, are able to aggregate over a surface and collectively form a long, vertical stalk. Inspired by this biological behavior, we develop a synthetic mechanism for assembling tower-like structures using microcapsules as the building blocks. We accomplish this in simulations by generating a fluid flow field that draws microcapsules together along a surface and lifts them up at a central point. We considered a fluid flow generated by the local release of a chemical species from a patch on the surface. The concentration gradient of the diffusing chemical species causes radial diffusioosmotic flow along the solid surface toward the patch. Adhesive interactions keep the microcapsules attached to the surface as they are drawn together above the patch. To build a tower-like structure, some of the microcapsules must detach from the surface but remain attached to the rest of the cluster. The upward directed fluid flow above the patch then draws out the cluster into a tower shape. The final morphology of the aggregate structure depends on the flow field, the adhesive capsule-capsule and capsule-surface interaction strengths, and the sedimentation force on the capsules. Tuning these factors changes the structures that are produced.

High-Resolution Structural and Electronic Properties of Epitaxial Topological Crystalline Insulator Films

NASA Astrophysics Data System (ADS)

Dagdeviren, Omur; Zhou, Chao; Zou, Ke; Simon, Georg; Albright, Stephen; Mandal, Subhasish; Morales-Acosta, Mayra; Zhu, Xiaodong; Ismail-Beigi, Sohrab; Walker, Frederick; Ahn, Charles; Schwarz, Udo; Altman, Eric

Revealing the local electronic properties of surfaces and their link to structural properties is an important problem for topological crystalline insulators (TCI) in which metallic surface states are protected by crystal symmetry. The microstructure and electronic properties of TCI SnTe film surfaces grown by molecular beam epitaxy were characterized using scanning probe microscopy. These results reveal the influence of various defects on the electronic properties: tilt boundaries leading to dislocation arrays that serve as periodic nucleation sites for pit growth; screw dislocations, and point defects. These features have varying length scale and display variations in the electronic structure of the surface, which are mapped with scanning tunneling microscopy images as standing waves superimposed on atomic scale images of the surface topography that consequently shape the wave patterns. Since the growth process results in symmetry breaking defects that patterns the topological states, we propose that the scanning probe tip can pattern the surface and electronic structure and enable the fabrication of topological devices on the SnTe surface. Financial support from the National Science Foundation through the Yale Materials Research Science and Engineering Center (Grant No. MRSEC DMR-1119826) and FAME.

In-Flight Boundary-Layer Transition of a Large Flat Plate at Supersonic Speeds

NASA Technical Reports Server (NTRS)

Banks, D. W.; Frederick, M. A.; Tracy, R. R.; Matisheck, J. R.; Vanecek, N. D.

2012-01-01

A flight experiment was conducted to investigate the pressure distribution, local-flow conditions, and boundary-layer transition characteristics on a large flat plate in flight at supersonic speeds up to Mach 2.00. The tests used a NASA testbed aircraft with a bottom centerline mounted test fixture. The primary objective of the test was to characterize the local flow field in preparation for future tests of a high Reynolds number natural laminar flow test article. A second objective was to determine the boundary-layer transition characteristics on the flat plate and the effectiveness of using a simplified surface coating. Boundary-layer transition was captured in both analog and digital formats using an onboard infrared imaging system. Surface pressures were measured on the surface of the flat plate. Flow field measurements near the leading edge of the test fixture revealed the local flow characteristics including downwash, sidewash, and local Mach number. Results also indicated that the simplified surface coating did not provide sufficient insulation from the metallic structure, which likely had a substantial effect on boundary-layer transition compared with that of an adiabatic surface. Cold wall conditions were predominant during the acceleration to maximum Mach number, and warm wall conditions were evident during the subsequent deceleration.

Scanning tunneling microscopy image simulation of the rutile (110) TiO2 surface with hybrid functionals and the localized basis set approach

NASA Astrophysics Data System (ADS)

Di Valentin, Cristiana

2007-10-01

In this work we present a simplified procedure to use hybrid functionals and localized atomic basis sets to simulate scanning tunneling microscopy (STM) images of stoichiometric, reduced and hydroxylated rutile (110) TiO2 surface. For the two defective systems it is necessary to introduce some exact Hartree-Fock exchange in the exchange functional in order to correctly describe the details of the electronic structure. Results are compared to the standard density functional theory and planewave basis set approach. Both methods have advantages and drawbacks that are analyzed in detail. In particular, for the localized basis set approach, it is necessary to introduce a number of Gaussian function in the vacuum region above the surface in order to correctly describe the exponential decay of the integrated local density of states from the surface. In the planewave periodic approach, a thick vacuum region is required to achieve correct results. Simulated STM images are obtained for both the reduced and hydroxylated surface which nicely compare with experimental findings. A direct comparison of the two defects as displayed in the simulated STM images indicates that the OH groups should appear brighter than oxygen vacancies in perfect agreement with the experimental STM data.

Theoretical aspects of studies of oxide and semiconductor surfaces using low energy positrons

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Maddox, W. B.; Weiss, A. H.

2011-01-01

This paper presents the results of a theoretical study of positron surface and bulk states and annihilation characteristics of surface trapped positrons at the oxidized Cu(100) single crystal and at both As- and Ga-rich reconstructed GaAs(100) surfaces. The variations in atomic structure and chemical composition of the topmost layers of the surfaces associated with oxidation and reconstructions and the charge redistribution at the surfaces are found to affect localization and spatial extent of the positron surface-state wave functions. The computed positron binding energy, work function, and annihilation characteristics reveal their sensitivity to charge transfer effects, atomic structure and chemical composition of the topmost layers of the surfaces. Theoretical positron annihilation probabilities with relevant core electrons computed for the oxidized Cu(100) surface and the As- and Ga-rich reconstructed GaAs(100) surfaces are compared with experimental ones estimated from the positron annihilation induced Auger peak intensities measured from these surfaces.

A Coupled Model of Langmuir Circulations and Ramp-like Structures in the Upper Ocean Turbulent Boundary Layer

NASA Astrophysics Data System (ADS)

Soloviev, A.; Dean, C.; Lukas, R.; Donelan, M. A.; Terray, E. A.

2016-12-01

Surface-wave breaking is a powerful mechanism producing significant energy flux to small scale turbulence. Most of the turbulent energy produced by breaking waves dissipates within one significant wave height, while the turbulent diffusion layer extends to approximately ten significant wave heights. Notably, the near-surface shear may practically vanish within the wave-stirred layer due to small-scale turbulent mixing. The surface ocean temperature-salinity structure, circulation, and mass exchanges (including greenhouse gases and pollutants) substantially depend on turbulent mixing and non-local transport in the near-surface layer of the ocean. Spatially coherent organized motions have been recognized as an important part of non-local transport. Langmuir circulation (LC) and ramp-like structures are believed to vertically transfer an appreciable portion of the momentum, heat, gases, pollutants (e.g., oil), and other substances in the upper layer of the ocean. Free surface significantly complicates the analysis of turbulent exchanges at the air-sea interface and the coherent structures are not yet completely understood. In particular, there is growing observational evidence that in the case of developing seas when the wind direction may not coincide with the direction of the energy containing waves, the Langmuir lines are oriented in the wind rather than the wave direction. In addition, the vortex force due to Stokes drift in traditional models is altered in the breaking-wave-stirred layer. Another complication is that the ramp-like structures in the upper ocean turbulent boundary layer have axes perpendicular to the axes of LC. The ramp-like structures are not considered in the traditional model. We have developed a new model, which treats the LC and ramp-like structures in the near-surface layer of the ocean as a coupled system. Using computational fluid dynamics tools (LES), we have been able to reproduce both LC and ramp-like structures coexisting in space though intermittent in time. In the model, helicity isosurfaces appear to be tilted and, in general, coordinated with the tilted velocity isosurfaces produced by ramp-like structures. This is an indication of coupling between the LC and ramp-like structures. Remarkably, the new model is able to explain observations of LC under developing seas.

Enhanced Circular Dichroism of Gold Bilayered Slit Arrays Embedded with Rectangular Holes.

PubMed

Zhang, Hao; Wang, Yongkai; Luo, Lina; Wang, Haiqing; Zhang, Zhongyue

2017-01-01

Gold bilayered slit arrays with rectangular holes embedded into the metal surface are designed to enhance the circular dichroism (CD) effect of gold bilayered slit arrays. The rectangular holes in these arrays block electric currents and generate localized surface plasmons around these holes, thereby strengthening the CD effect. The CD enhancement factor depends strongly on the rotational angle and the structural parameters of the rectangular holes; this factor can be enhanced further by drilling two additional rectangular holes into the metal surfaces of the arrays. These results help facilitate the design of chiral structures to produce a strong CD effect and large electric fields.

Development of heat transfer enhancement techniques for external cooling of an advanced reactor vessel

NASA Astrophysics Data System (ADS)

Yang, Jun

Nucleate boiling is a well-recognized means for passively removing high heat loads (up to ˜106 W/m2) generated by a molten reactor core under severe accident conditions while maintaining relatively low reactor vessel temperature (<800 °C). With the upgrade and development of advanced power reactors, however, enhancing the nucleate boiling rate and its upper limit, Critical Heat Flux (CHF), becomes the key to the success of external passive cooling of reactor vessel undergoing core disrupture accidents. In the present study, two boiling heat transfer enhancement methods have been proposed, experimentally investigated and theoretically modelled. The first method involves the use of a suitable surface coating to enhance downward-facing boiling rate and CHF limit so as to substantially increase the possibility of reactor vessel surviving high thermal load attack. The second method involves the use of an enhanced vessel/insulation design to facilitate the process of steam venting through the annular channel formed between the reactor vessel and the insulation structure, which in turn would further enhance both the boiling rate and CHF limit. Among the various available surface coating techniques, metallic micro-porous layer surface coating has been identified as an appropriate coating material for use in External Reactor Vessel Cooling (ERVC) based on the overall consideration of enhanced performance, durability, the ease of manufacturing and application. Since no previous research work had explored the feasibility of applying such a metallic micro-porous layer surface coating on a large, downward facing and curved surface such as the bottom head of a reactor vessel, a series of characterization tests and experiments were performed in the present study to determine a suitable coating material composition and application method. Using the optimized metallic micro-porous surface coatings, quenching and steady-state boiling experiments were conducted in the Sub-scale Boundary Layer Boiling (SBLB) test facility at Penn State to investigate the nucleate boiling and CHF enhancement effects of the surface coatings by comparing the measurements with those for a plain vessel without coatings. An overall enhancement in nucleate boiling rates and CHF limits up to 100% were observed. Moreover, combination of data from quenching experiments and steady-state experiments produced new sets of boiling curves, which covered both the nucleate and transient boiling regimes with much greater accuracy. Beside the experimental work, a theoretical CHF model has also been developed by considering the vapor dynamics and the boiling-induced two-phase motions in three separate regions adjacent to the heating surface. The CHF model is capable of predicting the performance of micro-porous coatings with given particle diameter, porosity, media permeability and thickness. It is found that the present CHF model agrees favorably with the experimental data. Effects of an enhanced vessel/insulation structure on the local nucleate boiling rate and CHF limit have also been investigated experimentally. It is observed that the local two-phase flow quantities such as the local void fraction, quality, mean vapor velocity, mean liquid velocity, and mean vapor and liquid mass flow rates could have great impact on the local surface heat flux as boiling of water takes place on the vessel surface. An upward co-current two-phase flow model has been developed to predict the local two-phase flow behavior for different flow channel geometries, which are set by the design of insulation structures. It is found from the two-phase flow visualization experiments and the two-phase flow model calculations that the enhanced vessel/insulation structure greatly improved the steam venting process at the minimum gap location compared to the performance of thermal insulation structures without enhancement. Moveover, depending on the angular location, steady-state boiling experiments with the enhanced insulation design showed an enhancement of 1.8 to 3.0 times in the local critical heat flux. Finally, nucleate boiling and CHF correlations were developed based on the data obtained from various quenching and steady-state boiling experiments. Additionally, CHF enhancement factors were determined and examined to show the separate and integral effects of the two ERVC enhancement methods. When both vessel coating and insulation structure were used simultaneously, the integral effect on CHF enhancement was found much less than the product of the two separate effects, indicating possible competing mechanisms (i.e., interference) between the two enhancement methods.

Nanophotonics with Surface Enhanced Coherent Raman Microscopy

NASA Astrophysics Data System (ADS)

Fast, Alexander

Nonlinear nanophotonics is a rapidly developing field of research that aims at detecting and disentangling weak congested optical signatures on the nanoscale. Sub-wavelength field confinement of the local electromagnetic fields and the resulting field enhancement is achieved by utilizing plasmonic near-field antennas. This allows for probing nanoscopic volumes, a property unattainable by conventional far-field microscopy techniques. Combination of plasmonics and nonlinear optical microscopy provides a path to visualizing a small chemical and spatial subset of target molecules within an ensemble. This is achieved while maintaining rapid signal acquisition, which is necessary for capturing biological processes in living systems. Herein, a novel technique, wide-field surface enhanced coherent anti-Stokes Raman scattering (wfSE-CARS) is presented. This technique allows for isolating weak vibrational signals in nanoscopic proximity to the surface by using chemical sensitivity of coherent Raman microspectroscopy (CRM) and field confinement from surface plasmons supported on a thin gold film. Uniform field enhancement over a large field of view, achieved with surface plasmon polaritons (SPP) in wfSE-CARSS, allows for biomolecular imaging demonstrated on extended structures like phospholipid droplets and live cells. Surface selectivity and chemical contrast are achieved at 70 fJ/mum2 incident energy densities, which is over five orders of magnitude lower than used in conventional point scanning CRM. Next, a novel surface sensing imaging technique, local field induced metal emission (LFIME), is introduced. Presence of a sample material at the surface influences the local fields of a thin flat gold film, such that nonlinear fluorescence signal of the metal can be detected in the far-field. Nanoscale nonmetallic, nonfluorescent objects can be imaged with high signal-to-background ratio and diffraction limited lateral resolution using LFIME. Additionally, structure of the extended samples' surfaces can be visualized with a nanoscale axial resolution providing topographic information. Finally, a platform for coherently interrogating single molecules is presented. Single-molecule limit SE-CARS on non-resonant molecules is achieved by means of 3D local field confinement in the nanojunctions between two spherical gold nanoparticles. Localized plasmon resonance of the dimer nanostructure confines the probe volume down to 1 nm3 and provides the local field enhancement necessary to reach single-molecule detection limit. Nonlinear excitation of Raman vibrations in SE-CARS microspectroscopy allows for higher image acquisition rates than in conventionally used single-molecule surface enhanced Raman spectroscopy (SERS). Therefore, data throughput is significantly improved while preserving spectral information despite the presence of the metal. Data simultaneously acquired from hundreds of nanoantennas allows to establish the peak enhancement factor from the observed count rates and define the maximum allowed local-field that preserves the integrity of the antenna. These results are paramount for the future design of time resolved single-molecule studies with multiple pulsed laser excitations, required for single-molecule coherence manipulation and quantum computing.

Nonlinear periodic wavetrains in thin liquid films falling on a uniformly heated horizontal plate

NASA Astrophysics Data System (ADS)

Issokolo, Remi J. Noumana; Dikandé, Alain M.

2018-05-01

A thin liquid film falling on a uniformly heated horizontal plate spreads into fingering ripples that can display a complex dynamics ranging from continuous waves, nonlinear spatially localized periodic wave patterns (i.e., rivulet structures) to modulated nonlinear wavetrain structures. Some of these structures have been observed experimentally; however, conditions under which they form are still not well understood. In this work, we examine profiles of nonlinear wave patterns formed by a thin liquid film falling on a uniformly heated horizontal plate. For this purpose, the Benney model is considered assuming a uniform temperature distribution along the film propagation on the horizontal surface. It is shown that for strong surface tension but a relatively small Biot number, spatially localized periodic-wave structures can be analytically obtained by solving the governing equation under appropriate conditions. In the regime of weak nonlinearity, a multiple-scale expansion combined with the reductive perturbation method leads to a complex Ginzburg-Landau equation: the solutions of which are modulated periodic pulse trains which amplitude and width and period are expressed in terms of characteristic parameters of the model.

Scanning tunneling microscopy studies of Si donors (Si[sub Ga]) in GaAs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, J.F.; Liu, X.; Newman, N.

1994-03-07

We report scanning tunneling microscopy (STM) studies of Si substitutional donors (Si[sub Ga]) in GaAs that reveal delocalized and localized electronic features corresponding to Si[sub Ga] in the top few layers of the (110) cleavage surface. The delocalized features appear as protrusions a few nm in size, superimposed on the background lattice. These features are attributed to enhanced tunneling due to the local perturbation of the band bending by the Coulomb potential of subsurface Si[sub Ga]. In contrast, STM images of surface Si[sub Ga] show very localized electronic structures, in good agreement with a recent theoretical prediction [J. Wang [italmore » et] [ital al]., Phys. Rev. B 47, 10 329 (1993)].« less

Plasmonic plano-semi-cylindrical nanocavities with high-efficiency local-field confinement

PubMed Central

Liu, Feifei; Zhang, Xinping; Fang, Xiaohui

2017-01-01

Plasmonic nanocavity arrays were achieved by producing isolated silver semi-cylindrical nanoshells periodically on a continuous planar gold film. Hybridization between localized surface plasmon resonance (LSPR) in the Ag semi-cylindrical nanoshells (SCNS) and surface plasmon polaritons (SPP) in the gold film was observed as split bonding and anti-bonding resonance modes located at different spectral positions. This led to strong local field enhancement and confinement in the plano-concave nanocavites. Narrow-band optical extinction with an amplitude as high as 1.5 OD, corresponding to 97% reduction in the transmission, was achieved in the visible spectrum. The resonance spectra of this hybrid device can be extended from the visible to the near infrared by adjusting the structural parameters. PMID:28074853

Local Charge Injection and Extraction on Surface-Modified Al2O3 Nanoparticles in LDPE.

PubMed

Borgani, Riccardo; Pallon, Love K H; Hedenqvist, Mikael S; Gedde, Ulf W; Haviland, David B

2016-09-14

We use a recently developed scanning probe technique to image with high spatial resolution the injection and extraction of charge around individual surface-modified aluminum oxide nanoparticles embedded in a low-density polyethylene (LDPE) matrix. We find that the experimental results are consistent with a simple band structure model where localized electronic states are available in the band gap (trap states) in the vicinity of the nanoparticles. This work offers experimental support to a previously proposed mechanism for enhanced insulating properties of nanocomposite LDPE and provides a powerful experimental tool to further investigate such properties.

Tip-induced reduction of the resonant tunneling current on semiconductor surfaces.

PubMed

Jelínek, Pavel; Svec, Martin; Pou, Pablo; Perez, Ruben; Cháb, Vladimír

2008-10-24

We report scanning tunneling microscope measurements showing a substantial decrease of the current, almost to zero, on the Si(111)-(7x7) reconstruction in the near-to-contact region under low bias conditions. First principles simulations for the tip-sample interaction and transport calculations show that this effect is driven by the substantial local modification of the atomic and electronic structure of the surface. The chemical reactivity of the adatom dangling bond states that dominate the electronic density of states close to the Fermi level and their spatial localization result in a strong modification of the electronic current.

Synthesis and atomic scale characterization of Er2O3 nanoparticles: enhancement of magnetic properties and changes in the local structure

NASA Astrophysics Data System (ADS)

Corrêa, Eduardo L.; Bosch-Santos, Brianna; Freitas, Rafael S.; Potiens, Maria da Penha A.; Saiki, Mitiko; Carbonari, Artur W.

2018-05-01

In the investigation reported in this paper a modified thermal decomposition method was developed to produce very small Er2O3 nanoparticles (NPs). Particles structure, shape and size were characterized by x-ray diffraction and transmission electron microscopy which showed that the synthesis by thermal decomposition under O2 atmosphere produced very small and monodisperse NPs, allowing the investigation of finite-size and surface effects. Results of magnetization measurements showed that the smallest particles present the highest values of susceptibility that decrease as particle size increases. Specific heat measurements indicate that the sample with the smallest NPs (diameter ∼5 nm) has a Néel temperature of 0.54 K. The local structure of particles was investigated by measurements of hyperfine interactions with perturbed angular correlation spectroscopy using 111Cd as probe nuclei replacing the cationic sites. Results showed that the relative population of sites 8b increases in both the core and surface layer of particles.

Path-programmable water droplet manipulations on an adhesion controlled superhydrophobic surface

PubMed Central

Seo, Jungmok; Lee, Seoung-Ki; Lee, Jaehong; Seung Lee, Jung; Kwon, Hyukho; Cho, Seung-Woo; Ahn, Jong-Hyun; Lee, Taeyoon

2015-01-01

Here, we developed a novel and facile method to control the local water adhesion force of a thin and stretchable superhydrophobic polydimethylsiloxane (PDMS) substrate with micro-pillar arrays that allows the individual manipulation of droplet motions including moving, merging and mixing. When a vacuum pressure was applied below the PDMS substrate, a local dimple structure was formed and the water adhesion force of structure was significantly changed owing to the dynamically varied pillar density. With the help of the lowered water adhesion force and the slope angle of the formed dimple structure, the motion of individual water droplets could be precisely controlled, which facilitated the creation of a droplet-based microfluidic platform capable of a programmable manipulation of droplets. We showed that the platform could be used in newer and emerging microfluidic operations such as surface-enhanced Raman spectroscopy with extremely high sensing capability (10−15 M) and in vitro small interfering RNA transfection with enhanced transfection efficiency of ~80%. PMID:26202206

Synthesis and atomic scale characterization of Er2O3 nanoparticles: enhancement of magnetic properties and changes in the local structure.

PubMed

Corrêa, Eduardo L; Bosch-Santos, Brianna; Freitas, Rafael S; da Penha A Potiens, Maria; Saiki, Mitiko; Carbonari, Artur W

2018-05-18

In the investigation reported in this paper a modified thermal decomposition method was developed to produce very small Er 2 O 3 nanoparticles (NPs). Particles structure, shape and size were characterized by x-ray diffraction and transmission electron microscopy which showed that the synthesis by thermal decomposition under O 2 atmosphere produced very small and monodisperse NPs, allowing the investigation of finite-size and surface effects. Results of magnetization measurements showed that the smallest particles present the highest values of susceptibility that decrease as particle size increases. Specific heat measurements indicate that the sample with the smallest NPs (diameter ∼5 nm) has a Néel temperature of 0.54 K. The local structure of particles was investigated by measurements of hyperfine interactions with perturbed angular correlation spectroscopy using 111 Cd as probe nuclei replacing the cationic sites. Results showed that the relative population of sites 8b increases in both the core and surface layer of particles.

Specimen block counter-staining for localization of GUS expression in transgenic arabidopsis and tobacco

NASA Technical Reports Server (NTRS)

Kim, M. K.; Choi, J-W; Jeon, J-H; Franceschi, V. R.; Davin, L. B.; Lewis, N. G.

2002-01-01

A simple counter-staining procedure has been developed for comparative beta-glucuronidase (GUS) expression and anatomical localization in transgenic herbaceous arabidopsis and tobacco. This protocol provides good anatomical visualization for monitoring chimeric gene expression at both the organ and tissue levels. It can be used with different histochemical stains and can be extended to the study of woody species. The specimens are paraffin-embedded, the block is trimmed to reveal internal structure, safranin-O staining solution is briefly applied to the surface of the block, then washed off and, after drying, a drop of immersion oil is placed on the stained surface for subsequent photographic work. This gives tissue counter-staining with good structural preservation without loss of GUS staining product; moreover, sample observation is rapid and efficient compared to existing procedures.

On decoupling of volatility smile and term structure in inverse option pricing

NASA Astrophysics Data System (ADS)

Egger, Herbert; Hein, Torsten; Hofmann, Bernd

2006-08-01

Correct pricing of options and other financial derivatives is of great importance to financial markets and one of the key subjects of mathematical finance. Usually, parameters specifying the underlying stochastic model are not directly observable, but have to be determined indirectly from observable quantities. The identification of local volatility surfaces from market data of European vanilla options is one very important example of this type. As with many other parameter identification problems, the reconstruction of local volatility surfaces is ill-posed, and reasonable results can only be achieved via regularization methods. Moreover, due to the sparsity of data, the local volatility is not uniquely determined, but depends strongly on the kind of regularization norm used and a good a priori guess for the parameter. By assuming a multiplicative structure for the local volatility, which is motivated by the specific data situation, the inverse problem can be decomposed into two separate sub-problems. This removes part of the non-uniqueness and allows us to establish convergence and convergence rates under weak assumptions. Additionally, a numerical solution of the two sub-problems is much cheaper than that of the overall identification problem. The theoretical results are illustrated by numerical tests.

Chiral symmetry breaking during the self-assembly of monolayers from achiral purine molecules.

PubMed

Sowerby, S J; Heckl, W M; Petersen, G B

1996-11-01

Scanning tunneling microscopy was used to investigate the structure of the two-dimensional adsorbate formed by molecular self-assembly of the purine base, adenine, on the surfaces of the naturally occurring mineral molybdenite and the synthetic crystal highly oriented pyrolytic graphite. Although formed from adenine, which is achiral, the observed adsorbate surface structures were enantiomorphic on molybdenite. This phenomenon suggests a mechanism for the introduction of a localized chiral symmetry break by the spontaneous crystallization of these prebiotically available molecules on inorganic surfaces and may have some role in the origin of biomolecular optical asymmetry. The possibility that purine-pyrimidine arrays assembled on naturally occurring mineral surfaces might act as possible templates for biomolecular assembly is discussed.

Forced convection in the wakes of sliding bubbles

NASA Astrophysics Data System (ADS)

Meehan, O'Reilly; Donnelly, B.; Persoons, T.; Nolan, K.; Murray, D. B.

2016-09-01

Both vapour and gas bubbles are known to significantly increase heat transfer rates between a heated surface and the surrounding fluid, even with no phase change. However, the complex wake structures means that the surface cooling is not fully understood. The current study uses high speed infra-red thermography to measure the surface temperature and convective heat flux enhancement associated with an air bubble sliding under an inclined surface, with a particular focus on the wake. Enhancement levels of 6 times natural convection levels are observed, along with cooling patterns consistent with a possible hairpin vortex structure interacting with the thermal boundary layer. Local regions of suppressed convective heat transfer highlight the complexity of the bubble wake in two-phase applications.

Effects of local and global mechanical distortions to hypervelocity boundary layers

NASA Astrophysics Data System (ADS)

Flaherty, William P.

The response of hypervelocity boundary layers to global mechanical distortions due to concave surface curvature is examined. Surface heat transfer, visual boundary layer thickness, and pressure sensitive paint (PSP) data are obtained for a suite of models with different concave surface geometries. Results are compared to predictions using existing approximate methods. Near the leading edge, good agreement is observed, but at larger pressure gradients, predictions diverge significantly from the experimental data. Up to a factor of five underprediction is reported in regions with greatest distortion. Curve fits to the experimental data are compared with surface equations. It is demonstrated that reasonable estimates of the laminar heat flux augmentation may be obtained as a function of the local turning angle for all model geometries, even at the conditions of greatest distortion. As a means of introducing additional local distortions, vortex generators are used to impose streamwise structures into the boundary layer. The response of the large scale vortical structures to an adverse pressure gradient is investigated. For a flat plate baseline case, heat transfer augmentation at similar levels to turbulent flow is measured. For the concave geometries, increases in heat transfer by factors up to 2.6 are measured over the laminar values, though for higher turning angle cases, a relaxation to below undisturbed values is reported at turning angles between 10 and 15 degrees. The scaling of heat transfer with turning angle that is identified for the laminar boundary layer response is found to be robust even in the presence of the imposed vortex structures. PSP measurements indicated that natural streaks form over concave models even when imposed vorticity is present. Correlations found between the heat transfer and natural streak formation are discussed and indicate possible vortex interactions.

Influence of Silver and Gold Nanoparticles and Thin Layers on Charge Carrier Generation in InGaN/GaN Multiple Quantum Well Structures and Crystalline Zinc Oxide Films

NASA Astrophysics Data System (ADS)

Mezdrogina, M. M.; Vinogradov, A. Ya.; Kozhanova, Yu. V.; Levitskii, V. S.

2018-04-01

It has been shown that Ag and Au nanoparticles and thin layers influence charge carrier generation in InGaN/GaN multiple quantum well structures and crystalline ZnO films owing to the surface morphology heterogeneity of the semiconductors. When nanoparticles 10 < d < 20 nm in size are applied on InGaN/GaN multiple quantum well structures with surface morphology less nonuniform than that of ZnO films, the radiation intensity has turned out to grow considerably because of a plasmon resonance with the participation of localized plasmons. The application of Ag or Au layers on the surface of the structures strongly attenuates the radiation. When Ag and Au nanoparticles are applied on crystalline ZnO films obtained by rf magnetron sputtering, the radiation intensity in the short-wavelength part of the spectrum increases insignificantly because of their highly heterogeneous surface morphology.

Atomic force microscopy study of the structure function relationships of the biofilm-forming bacterium Streptococcus mutans

NASA Astrophysics Data System (ADS)

Cross, Sarah E.; Kreth, Jens; Zhu, Lin; Qi, Fengxia; Pelling, Andrew E.; Shi, Wenyuan; Gimzewski, James K.

2006-02-01

Atomic force microscopy (AFM) has garnered much interest in recent years for its ability to probe the structure, function and cellular nanomechanics inherent to specific biological cells. In particular, we have used AFM to probe the important structure-function relationships of the bacterium Streptococcus mutans. S. mutans is the primary aetiological agent in human dental caries (tooth decay), and is of medical importance due to the virulence properties of these cells in biofilm initiation and formation, leading to increased tolerance to antibiotics. We have used AFM to characterize the unique surface structures of distinct mutants of S. mutans. These mutations are located in specific genes that encode surface proteins, thus using AFM we have resolved characteristic surface features for mutant strains compared to the wild type. Ultimately, our characterization of surface morphology has shown distinct differences in the local properties displayed by various S. mutans strains on the nanoscale, which is imperative for understanding the collective properties of these cells in biofilm formation.

Dynamics of barite growth in porous media quantified by in situ synchrotron X-ray tomography

NASA Astrophysics Data System (ADS)

Godinho, jose; Gerke, kirill

2016-04-01

Current models used to formulate mineral sequestration strategies of dissolved contaminants in the bedrock often neglect the effect of confinement and the variation of reactive surface area with time. In this work, in situ synchrotron X-ray micro-tomography is used to quantify barite growth rates in a micro-porous structure as a function of time during 13.5 hours with a resolution of 1 μm. Additionally, the 3D porous network at different time frames are used to simulate the flow velocities and calculate the permeability evolution during the experiment. The kinetics of barite growth under porous confinement is compared with the kinetics of barite growth on free surfaces in the same fluid composition. Results are discussed in terms of surface area normalization and the evolution of flow velocities as crystals fill the porous structure. During the initial hours the growth rate measured in porous media is similar to the growth rate on free surfaces. However, as the thinner flow paths clog the growth rate progressively decreases, which is correlated to a decrease of local flow velocity. The largest pores remain open, enabling growth to continue throughout the structure. Quantifying the dynamics of mineral precipitation kinetics in situ in 4D, has revealed the importance of using a time dependent reactive surface area and accounting for the local properties of the porous network, when formulating predictive models of mineral precipitation in porous media.

Surface structure and chemistry of Pt/Cu/Pt(1 1 1) near surface alloy model catalyst in CO

NASA Astrophysics Data System (ADS)

Zeng, Shibi; Nguyen, Luan; Cheng, Fang; Liu, Lacheng; Yu, Ying; Tao, Franklin (Feng)

2014-11-01

Near surface alloy (NSA) model catalyst Pt/Cu/Pt(1 1 1) was prepared on Pt(1 1 1) through a controlled vapor deposition of Cu atoms. Different coordination environments of Pt atoms of the topmost Pt layer with the underneath Cu atoms in the subsurface result in different local electronic structures of surface Pt atoms. Surface structure and chemistry of the NAS model catalyst in Torr pressure of CO were studied with high pressure scanning tunneling microscopy (HP-STM) and ambient pressure X-ray photoelectron spectroscopy (AP-XPS). In Torr pressure of CO, the topmost Pt layer of Pt/Cu/Pt(1 1 1) is restructured to thin nanoclusters with size of about 1 nm. Photoemission feature of O 1s of CO on Pt/Cu/Pt(1 1 1) suggests CO adsorbed on both edge and surface of these formed nanoclusters. This surface is active for CO oxidation. Atomic layers of carbon are formed on Pt/Cu/Pt(1 1 1) at 573 K in 2 Torr of CO.

Modelling of surface roughness effects on impurity erosion and deposition in TEXTOR with a code package SURO/ERO/SDPIC

NASA Astrophysics Data System (ADS)

Dai, Shuyu; Kirschner, A.; Sun, Jizhong; Tskhakaya, D.; Wang, Dezhen

2014-12-01

The roughness-induced uneven erosion-deposition behaviour is widely observed on plasma-wetted surfaces in tokamaks. The three-dimensional (3D) angular distribution of background plasma and impurities is expected to have an impact on the local erosion-deposition characteristic on rough surfaces. The investigations of 13C deposition on rough surfaces in TEXTOR experiments have been re-visited by 3D treatment of surface morphology to evaluate the effect of 3D angular distribution and its connection with surface topography by the code package SURO/ERO/SDPIC. The simulation results show that the erosion/deposition patterns and evolution of surface topography are strongly affected by the azimuthal direction of incident flux. A reduced aspect ratio of rough surface leads to an increase in 13C deposition due to the enhanced trapping ability at surface recessions. The shadowing effect of rough surface has been revealed based on the relationship between 3D incident direction and surface topography properties. The more realistic surface structures used by 3D SURO can well reproduce the experimental results of the increase in the 13C deposition efficiency by a factor of 3-5 on a rough surface compared with a smooth one. The influence of sheath electric field on the local impact angle and resulting 13C deposition has been studied, which indicates that the difference in 13C deposition caused by sheath electric field can be alleviated by the use of more realistic surface structures. The difference in 13C deposition on smooth graphite and tungsten substrates has been specified by consideration of effects of kinetic reflection, enhanced physical sputtering and nucleation.

Microscale vicariance and diversification of Western Balkan caddisflies linked to karstification.

PubMed

Previšić, Ana; Schnitzler, Jan; Kučinić, Mladen; Graf, Wolfram; Ibrahimi, Halil; Kerovec, Mladen; Pauls, Steffen U

2014-03-01

The karst areas in the Dinaric region of the Western Balkan Peninsula are a hotspot of freshwater biodiversity. Many investigators have examined diversification of the subterranean freshwater fauna in these karst systems. However, diversification of surface-water fauna remains largely unexplored. We assessed local and regional diversification of surface-water species in karst systems and asked whether patterns of population differentiation could be explained by dispersal-diversification processes or allopatric diversification following karst-related microscale vicariance. We analyzed mitochondrial cytochrome c oxidase subunit I (mtCOI) sequence data of 4 caddisfly species (genus Drusus ) in a phylogeographic framework to assess local and regional population genetic structure and Pliocene/Pleistocene history. We used BEAST software to assess the timing of intraspecific diversification of the target species. We compared climate envelopes of the study species and projected climatically suitable areas during the last glacial maximum (LGM) to assess differences in the species climatic niches and infer potential LGM refugia. The haplotype distribution of the 4 species (324 individuals from 32 populations) was characterized by strong genetic differentiation with few haplotypes shared among populations (16%) and deep divergence among populations of the 3 endemic species, even at local scales. Divergence among local populations of endemics often exceeded divergence among regional and continental clades of the widespread D. discolor . Major divergences among regional populations dated to 2.0 to 0.5 Mya. Species distribution model projections and genetic structure suggest that the endemic species persisted in situ and diversified locally throughout multiple Pleistocene climate cycles. The pattern for D. discolor was different and consistent with multiple invasions into the region. Patterns of population genetic structure and diversification were similar for the 3 regional endemic Drusus species and consistent with microscale vicariance after the onset of intensified karstification in the Dinaric region. Karstification may induce microscale vicariance of running surface-water habitats and probably promotes allopatric fragmentation of stream insects at small spatial scales.

Surface structure of bulk 2H-MoS2(0001) and exfoliated suspended monolayer MoS2: A selected area low energy electron diffraction study

NASA Astrophysics Data System (ADS)

Dai, Zhongwei; Jin, Wencan; Grady, Maxwell; Sadowski, Jerzy T.; Dadap, Jerry I.; Osgood, Richard M.; Pohl, Karsten

2017-06-01

We have used selected area low energy electron diffraction intensity-voltage (μLEED-IV) analysis to investigate the surface structure of crystalline 2H molybdenum disulfide (MoS2) and mechanically exfoliated and suspended monolayer MoS2. Our results show that the surface structure of bulk 2H-MoS2 is distinct from its bulk and that it has a slightly smaller surface relaxation at 320 K than previously reported at 95 K. We concluded that suspended monolayer MoS2 shows a large interlayer relaxation compared to the MoS2 sandwich layer terminating the bulk surface. The Debye temperature of MoS2 was concluded to be about 600 K, which agrees with a previous theoretical study. Our work has shown that the dynamical μLEED-IV analysis performed with a low energy electron microscope (LEEM) is a powerful technique for determination of the local atomic structures of currently extensively studied two-dimensional (2-D) materials.

Surface structure of bulk 2H-MoS 2 (0001) and exfoliated suspended monolayer MoS 2 : A selected area low energy electron diffraction study

DOE PAGES

Dai, Zhongwei; Jin, Wencan; Grady, Maxwell; ...

2017-02-10

Here, we used selected area low energy electron diffraction intensity-voltage (μLEED-IV) analysis to investigate the surface structure of crystalline 2H molybdenum disulfide (MoS 2) and mechanically exfoliated and suspended monolayer MoS 2. Our results show that the surface structure of bulk 2H-MoS 2 is distinct from its bulk and that it has a slightly smaller surface relaxation at 320 K than previously reported at 95 K. We concluded that suspended monolayer MoS 2 shows a large interlayer relaxation compared to the MoS 2 sandwich layer terminating the bulk surface. The Debye temperature of MoS 2 was concluded to be aboutmore » 600 K, which agrees with a previous theoretical study. Our work has shown that the dynamical μLEED-IV analysis performed with a low energy electron microscope (LEEM) is a powerful technique for determination of the local atomic structures of currently extensively studied two-dimensional (2-D) materials.« less

Synergy and Self-organization in Tribosystem’s evolution. Energy Model of Friction

NASA Astrophysics Data System (ADS)

Fedorov, S. V.; Assenova, E.

2018-01-01

Different approaches are known to treat self-organization in tribosystems, related to the structural adaptation in the formation of dissipative surface structures and of frictional or tribo-films, using of synergistic modifying of layers and coatings, e.g. of the selective material transfer during friction, etc. Regarding tribological processes in contact systems, self-organization is observed as spontaneous creation of higher ordered structures during the contact interaction. The proposed paper considers friction as process of transformation and dissipation of energy and process of elasto-plastic deformation localized in thin surface layers of the interacting bodies. Еnergetic interpretation of friction is proposed. Based on the energy balance equations of friction, the evolution of tribosystems is followed in its adaptive-dissipative character. It reflects the variable friction surfaces compatibility and the nonlinear dynamics of friction evolution. Structural-energy relationships in the contacting surfaces evolution are obtained. Maximum of tribosystem’s efficiency during the evolution is the stage of self-organzation of the friction surface layers, which is a state of abnormal low friction and wear.

Surface structural reconstruction of SrVO3 thin films on SrTiO3 (001)

NASA Astrophysics Data System (ADS)

Wang, Gaomin; Saghayezhian, Mohammad; Chen, Lina; Guo, Hangwen; Zhang, Jiandi

Paramagnetic metallic oxide SrVO3>(SVO) is an itinerant system known to undergo thickness-induced metal-insulator-transition (MIT) in ultrathin film form, which makes it a prototype system for the study of the mechanism behind metal-insulator-transition like structure distortion, electron correlations and disorder-induced localization. We have grown SrVO3 thin film with atomically flat surface through the layer-by-layer deposition by laser Molecular Beam Epitaxy (laser-MBE) on SrTiO3 (001) surface. Low Energy Electron Diffraction (LEED) measurements reveal that there is a (√2X √2) R45°surface reconstruction independent of film thickness. By using LEED-I(V) structure refinement, we determine the surface structure. In combination with X-ray Photoelectron Spectroscopy (XPS) and Scanning Tunneling Microscopy (STM), we discuss the implication on the MIT in ultrathin films below 2-3 unit cell thickness. This work is supported by the National Science Foundation under the NSF EPSCoR Cooperative Agreement No. EPS-1003897 with additional support from the Louisiana Board of Regents.

Local functional descriptors for surface comparison based binding prediction

PubMed Central

2012-01-01

Background Molecular recognition in proteins occurs due to appropriate arrangements of physical, chemical, and geometric properties of an atomic surface. Similar surface regions should create similar binding interfaces. Effective methods for comparing surface regions can be used in identifying similar regions, and to predict interactions without regard to the underlying structural scaffold that creates the surface. Results We present a new descriptor for protein functional surfaces and algorithms for using these descriptors to compare protein surface regions to identify ligand binding interfaces. Our approach uses descriptors of local regions of the surface, and assembles collections of matches to compare larger regions. Our approach uses a variety of physical, chemical, and geometric properties, adaptively weighting these properties as appropriate for different regions of the interface. Our approach builds a classifier based on a training corpus of examples of binding sites of the target ligand. The constructed classifiers can be applied to a query protein providing a probability for each position on the protein that the position is part of a binding interface. We demonstrate the effectiveness of the approach on a number of benchmarks, demonstrating performance that is comparable to the state-of-the-art, with an approach with more generality than these prior methods. Conclusions Local functional descriptors offer a new method for protein surface comparison that is sufficiently flexible to serve in a variety of applications. PMID:23176080

Altitude of the top of the Sparta Sand and Memphis Sand in three areas of Arkansas

USGS Publications Warehouse

Pugh, Aaron L.; Westerfield, Paul W.; Gonthier, Gerard; Poynter, David T.

1998-01-01

The Sparta Sand and Memphis Sand form the second most productive aquifer in Arkansas. The Sparta Sand and Memphis Sand range in thick- ness from 0 to 900 feet, consisting of fine- to medium-grained sands interbedded with layers of silt, clay, shale, and minor amounts of lignite. Within the three areas of interest, the top surface of the Sparta Sand and Memphis Sand dips regionally east and southeast towards the axis of the Mississippi Embayment syncline and Desha Basin. Local variations in the top surface may be attributed to a combination of continued development of structural features, differential compaction, localized faulting, and erosion of the surface prior to subsequent inundation and deposition of younger sediments.

Surface Plasmon States in Inhomogeneous Media at Critical and Subcritical Metal Concentrations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seal, Katyayani; Genov, Dentcho A.

Semicontinuous metal-dielectric films are composed of a wide range of metal clusters of various geometries—sizes as well as structures. This ensures that at any given wavelength of incident radiation, clusters exist in the film that will respond resonantly, akin to resonating nanoantennas, resulting in the broad optical response (absorption) that is a characteristic of semicontinuous films. The physics of the surface plasmon states that are supported by such systems is complex and can involve both localized and propagating plasmons. This chapter describes near-field experimental and numerical studies of the surface plasmon states in semicontinuous films at critical and subcritical metalmore » concentrations and evaluates the local field intensity statistics to discuss the interplay between various eigenmodes.« less

Polyethyleneimine patterns obtained by laser-transfer assisted by a Dynamic Release Layer onto Themanox soft substrates for cell adhesion study

NASA Astrophysics Data System (ADS)

Dinca, V.; Mattle, T.; Palla Papavlu, A.; Rusen, L.; Luculescu, C.; Lippert, T.; Dinescu, M.

2013-08-01

The use of LIFT (Laser Induced Forward Transfer) for localized and high spatial resolution printing of many types of functional organic and inorganic, biological or synthetic materials onto substrates is an effective method in various domains (electronics, sensors, and surface biofunctionalization). Although extensive research has been dedicated to the LIFT process in the last years, there is an increasing interest for combining the advantages of this technique with specific materials characteristics for obtaining localized structures or for creating physical guidance structures that could be used as biological scaffolds. Within this context, we aim to study a new aspect related to combining the advantages of Dynamic Release Layer assisted LIFT (DRL-LIFT) with a soft substrate (i.e. Thermanox) for obtaining surface functionalization with micro and nano "porous" polymeric structures. The structures obtained with different topographical properties were evaluated by scanning electron microscopy, atomic force microscopy, optical and fluorescence microscopy. Subsequently, the structures were used as a base for cellular behavior study platforms. Preliminary in vitro tests involving two types of cells, fibroblast and oligodendrocytes, were performed on these LIFT printed platforms.

A Two-Dimensional Manganese Gallium Nitride Surface Structure Showing Ferromagnetism at Room Temperature.

PubMed

Ma, Yingqiao; Chinchore, Abhijit V; Smith, Arthur R; Barral, María Andrea; Ferrari, Valeria

2018-01-10

Practical applications of semiconductor spintronic devices necessitate ferromagnetic behavior at or above room temperature. In this paper, we demonstrate a two-dimensional manganese gallium nitride surface structure (MnGaN-2D) which is atomically thin and shows ferromagnetic domain structure at room temperature as measured by spin-resolved scanning tunneling microscopy and spectroscopy. Application of small magnetic fields proves that the observed magnetic domains follow a hysteretic behavior. Two initially oppositely oriented MnGaN-2D domains are rotated into alignment with only 120 mT and remain mostly in alignment at remanence. The measurements are further supported by first-principles theoretical calculations which reveal highly spin-polarized and spin-split surface states with spin polarization of up to 95% for manganese local density of states.

Electronic structures of Plutonium compounds with the NaCl-type monochalcogenides structure

NASA Astrophysics Data System (ADS)

Maehira, Takahiro; Tatetsu, Yasutomi

2012-12-01

We calculate the energy band structure and the Fermi surface of PuS, PuSe and PuTe by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in a local density approximation. It is found in common that the energy bands in the vicinity of the Fermi level are mainly due to the hybridization between Pu 5/ and monochalcogenide p electrons. The obtained main Fermi surfaces are composed of two hole sheets and one electron sheet, all of which are constructed from the band having the Pu 5/ state and the monochalcogenide p state.

Morphometric attributes to understand palaeogeomorphological controls on mass-transport deposits offshore Brazil

NASA Astrophysics Data System (ADS)

Piedade, Aldina; Alves, Tiago; Luís Zêzere, José

2017-04-01

Mass-transport deposits form a significant part of the stratigraphic record of ancient and modern deep-water basins worldwide. Three-dimensional (3D) seismic data is used to analyse two different types of buried mass-transport deposits offshore Espírito Santo Basin (SE Brazil. Both types are developed within Early Miocene to Holocene stratigraphic units composed of sandstones, calcarenites, turbidite sands and marls. The high resolution images provided by the interpreted 3D seismic data allowed a detailed analysis of the seismic stratigraphy and internal structure of mass-transport deposits. In addition, improvements in visualisation techniques were used to compute simple morphometric attributes of buried mass-transport deposits in continental slopes. This study classifies the interpreted mass-transport deposits in two different types according to the relationship between the morphology of mass-transport deposits and the surrounding topography. Locally confined mass-transport deposits are laterally constrained by non-deformed strata that surrounds the mass-transport deposit and by the local topography of the depositional surface. Their dimensions are relatively small (area of 5.251 km2). Unconfined mass-transport deposits show a much larger volume compared to the previously type ( 87.180 km2), and local topography does not have control on their geometry. The analysis proves that local topography and geometry of the depositional surface are key controlling factors on the spatial distribution and dimensions of the two types of mass-transport deposits. However, the two types differ in size, geomorphological expression, local structural controls and run-out distance. This work importance is relate variations in the character of the depositional surface with the morphology mass-transport deposits and run-out distance. As a result of the methodology used, two different styles of mass-transport run-out are identified and local factors controlling their morphology are addressed, such as roughness and local morphology of the depositional surface. Separating these two styles, or types, of mass-transport deposits it is of critical importance to understand their mechanisms of gliding, downslope spreading and emplacement.

Simulating and discussion on surface plasmon typical optical properties of patterned periodic metallic nanostructures

NASA Astrophysics Data System (ADS)

Liu, Runhan; Yuan, Ying; Long, Huabao; Peng, Sha; Wei, Dong; Zhang, Xinyu; Wang, Haiwei; Xie, Changsheng

2018-02-01

The intense surface plasmons (SPs) can be generated by patterned metal nano-structure arrays, through coupling incident light onto the functioned metal surface, so as to construct highly constrained surface electromagnetic modes. Therefore, a localized micro-nano-field array with a highly compressed surface electron distribution, can also be shaped and even nano-focused over the surface, which will lead to a lot of special physical effects such as anti-reflection effect, and thus indicate many new potential applications in the field of nano-photonics and -optoelectronics. In this paper, several typical patterned sub-wavelength metal nano-structure arrays were designed according to the process, in which common silicon wafer was employed as the substrate material and aluminum as the metal film with different structural size and arrangement circle. In addition, by adjusting the dielectric constant of metal material appropriately, the power control effect on metallic nanostructure was simulated. The key properties such as the excitation intensity of the surface plasmons were studied by simulating the reflectivity characteristic curves and the electric field distribution of the nanostructure excited by incident infrared beams. It is found that the angle of corners, the arrangement cycle and the metal material properties of the patterned nano-structures can be utilized as key factors to control the excitation intensity of surface plasmons.

Mapping spatial variation in rock properties in relationship to scale-dependent structure using spectral curvature

NASA Astrophysics Data System (ADS)

Stewart, S. A.; Wynn, T. J.

2000-08-01

Maps of the three-dimensional geometry of geologic surfaces show that structural curvature commonly varies with scale of observation: This fact can be viewed as superposition of structures at different wavelengths. Rock properties such as fracture density and orientation reflect the contribution of superimposed structures. For this reason, characterization of geologic surfaces is fundamentally different from purely geometrical characterization, for which local description of surface properties is sufficient. We show that measured curvature decays according to a power law with increasing size of measurement window, so short-wavelength curvatures do not obscure long-wavelength curvatures in the same data set. This property can be taken advantage of in a simple technique for automatically mapping multiwavelength curvatures. At each point on a surface, curvature is measured at a range of wavelengths. This curvature spectrum can be analyzed in map view or collapsed into a single value at each point in space. The results indicate that complex geologic surfaces can be characterized without any prior knowledge of structural wavelengths and orientation. The method should prove useful in applications requiring knowledge of spatial variation in rock properties from remotely sensed data, such as exploration for hydrocarbon reservoirs or nuclear waste repositories.

The Influence of Local Geometric Effects on Mars Polar Processes

NASA Technical Reports Server (NTRS)

Hecht, M. H.

2005-01-01

Using simple, qualitative heat balance models, this paper addresses textures and structures that will result from the evolution of volatile layers by accretion and by ablation. Such phenomena may have global implications that are not apparent when only flat or sloped surfaces are modeled. In general, structures such as mounds or depressions formed out of volatile materials will evolve in shape such that the growth or retreat of any particular surface will be maximized. It can be shown that the local radius of curvature is proportional to the growth or retreat rate. For example, icy surfaces will tend to form facets that face the dominant sun direction. Two such cases are evaluated: a) Features associated with condensation of volatiles, include cold-trapping and redistribution, such as the concentration of frost around the Viking 2 lander [1]. Here I will focus on textures that likely result from the formation of seasonal CO2 deposits. b) Features associated with sublimation of volatiles, such as those described by Ingersoll et. al. [2] result in textured surfaces that affect both the apparent emissivity and albedo. Similar calculations have been performed with respect to the "Swiss cheese" features on the South Polar Cap [3]. Here, I evaluate the likely sublimation rates from optimal ice scarp structures and their implications for the long-term evolution of the polar caps and formation of layered terrain.

Non-destructive evaluation of coating thickness using guided waves

NASA Astrophysics Data System (ADS)

Ostiguy, Pierre-Claude; Quaegebeur, Nicolas; Masson, Patrice

2015-04-01

Among existing strategies for non-destructive evaluation of coating thickness, ultrasonic methods based on the measurement of the Time-of-Flight (ToF) of high frequency bulk waves propagating through the thickness of a structure are widespread. However, these methods only provide a very localized measurement of the coating thickness and the precision on the results is largely affected by the surface roughness, porosity or multi-layered nature of the host structure. Moreover, since the measurement is very local, inspection of large surfaces can be time consuming. This article presents a robust methodology for coating thickness estimation based on the generation and measurement of guided waves. Guided waves have the advantage over ultrasonic bulk waves of being less sensitive to surface roughness, and of measuring an average thickness over a wider area, thus reducing the time required to inspect large surfaces. The approach is based on an analytical multi-layer model and intercorrelation of reference and measured signals. The method is first assessed numerically for an aluminum plate, where it is demonstrated that coating thickness can be measured within a precision of 5 micrometers using the S0 mode at frequencies below 500 kHz. Then, an experimental validation is conducted and results show that coating thicknesses in the range of 10 to 200 micrometers can be estimated within a precision of 10 micrometers of the exact coating thickness on this type of structure.

Investigation of the Structural Stability of Ion-Implanted Gd 2Ti 2-xSn xO 7 Pyrochlore-Type Oxides by Glancing Angle X-ray Absorption Spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aluri, Esther Rani; Hayes, John R.; Walker, James D.S.

2016-03-24

Rare-earth titanate and stannate pyrochlore-type oxides have been investigated in the past for the sequestration of nuclear waste elements because of their resistance to radiation-induced structural damage. In order to enhance this property, it is necessary to understand the effect of radioactive decay of the incorporated actinide elements on the local chemical environment. In this study, Gd 2Ti 2–xSn xO 7 materials have been implanted with Au– ions to simulate radiation-induced structural damage. Glancing angle X-ray absorption near-edge spectroscopy (GA-XANES), glancing angle X-ray absorption fine structure (GA-EXAFS) analysis, and powder X-ray diffraction have been used to investigate changes in themore » local coordination environment of the metal atoms in the damaged surface layer. Examination of GA-XANES/EXAFS spectra from the implanted Gd 2Ti 2–xSn xO 7 materials collected at various glancing angles allowed for an investigation of how the local coordination environment around the absorbing atoms changed at different depths in the damaged surface layer. This study has shown the usefulness of GA-XANES to the examination of ion-implanted materials and has suggested that Gd 2Ti 2–xSn xO 7 becomes more susceptible to ion-beam-induced structural damage with increasing Sn concentration.« less

Metal segregation in hierarchically structured cathode materials for high-energy lithium batteries

DOE PAGES

Lin, Feng; Xin, Huolin L.; Nordlund, Dennis; ...

2016-01-11

Controlling surface and interfacial properties of battery materials is key to improving performance in rechargeable Li-ion devices. Surface reconstruction from a layered to a rock salt structure in metal oxide cathode materials is commonly observed and results in poor high-voltage cycling performance, impeding attempts to improve energy density. Hierarchically structured LiNi 0.4Mn 0.4Co 0.2O 2 (NMC-442) spherical powders, made by spray pyrolysis, exhibit local elemental distribution gradients that deviate from the global NMC-442 composition; specifically, they are Ni-rich and Mn-poor at particle surfaces. These materials demonstrate improved Coulombic efficiencies, discharge capacities, and high-voltage capacity retention in lithium half-cell configurations. Themore » subject powders show superior resistance against surface reconstruction due to the tailored surface chemistry, compared to conventional NMC-442 materials. This paves the way towards the development of a new generation of robust and stable high-energy NMC cathodes for Li-ion batteries.« less

First-and Second-Order Displacement Transfer Functions for Structural Shape Calculations Using Analytically Predicted Surface Strains

NASA Technical Reports Server (NTRS)

Ko, William L.; Fleischer, Van Tran

2012-01-01

New first- and second-order displacement transfer functions have been developed for deformed shape calculations of nonuniform cross-sectional beam structures such as aircraft wings. The displacement transfer functions are expressed explicitly in terms of beam geometrical parameters and surface strains (uniaxial bending strains) obtained at equally spaced strain stations along the surface of the beam structure. By inputting the measured or analytically calculated surface strains into the displacement transfer functions, one could calculate local slopes, deflections, and cross-sectional twist angles of the nonuniform beam structure for mapping the overall structural deformed shapes for visual display. The accuracy of deformed shape calculations by the first- and second-order displacement transfer functions are determined by comparing these values to the analytically predicted values obtained from finite element analyses. This comparison shows that the new displacement transfer functions could quite accurately calculate the deformed shapes of tapered cantilever tubular beams with different tapered angles. The accuracy of the present displacement transfer functions also are compared to those of the previously developed displacement transfer functions.

Virtual Ligand Screening Using PL-PatchSurfer2, a Molecular Surface-Based Protein-Ligand Docking Method.

PubMed

Shin, Woong-Hee; Kihara, Daisuke

2018-01-01

Virtual screening is a computational technique for predicting a potent binding compound for a receptor protein from a ligand library. It has been a widely used in the drug discovery field to reduce the efforts of medicinal chemists to find hit compounds by experiments.Here, we introduce our novel structure-based virtual screening program, PL-PatchSurfer, which uses molecular surface representation with the three-dimensional Zernike descriptors, which is an effective mathematical representation for identifying physicochemical complementarities between local surfaces of a target protein and a ligand. The advantage of the surface-patch description is its tolerance on a receptor and compound structure variation. PL-PatchSurfer2 achieves higher accuracy on apo form and computationally modeled receptor structures than conventional structure-based virtual screening programs. Thus, PL-PatchSurfer2 opens up an opportunity for targets that do not have their crystal structures. The program is provided as a stand-alone program at http://kiharalab.org/plps2 . We also provide files for two ligand libraries, ChEMBL and ZINC Drug-like.

Defect classification in sparsity-based structural health monitoring

NASA Astrophysics Data System (ADS)

Golato, Andrew; Ahmad, Fauzia; Santhanam, Sridhar; Amin, Moeness G.

2017-05-01

Guided waves have gained popularity in structural health monitoring (SHM) due to their ability to inspect large areas with little attenuation, while providing rich interactions with defects. For thin-walled structures, the propagating waves are Lamb waves, which are a complex but well understood type of guided waves. Recent works have cast the defect localization problem of Lamb wave based SHM within the sparse reconstruction framework. These methods make use of a linear model relating the measurements with the scene reflectivity under the assumption of point-like defects. However, most structural defects are not perfect points but tend to assume specific forms, such as surface cracks or internal cracks. Knowledge of the "type" of defects is useful in the assessment phase of SHM. In this paper, we present a dual purpose sparsity-based imaging scheme which, in addition to accurately localizing defects, properly classifies the defects present simultaneously. The proposed approach takes advantage of the bias exhibited by certain types of defects toward a specific Lamb wave mode. For example, some defects strongly interact with the anti-symmetric modes, while others strongly interact with the symmetric modes. We build model based dictionaries for the fundamental symmetric and anti-symmetric wave modes, which are then utilized in unison to properly localize and classify the defects present. Simulated data of surface and internal defects in a thin Aluminum plate are used to validate the proposed scheme.

The surface and deep structure of the waterfall illusion.

PubMed

Wade, Nicholas J; Ziefle, Martina

2008-11-01

The surface structure of the waterfall illusion or motion aftereffect (MAE) is its phenomenal visibility. Its deep structure will be examined in the context of a model of space and motion perception. The MAE can be observed following protracted observation of a pattern that is translating, rotating, or expanding/contracting, a static pattern appears to move in the opposite direction. The phenomenon has long been known, and it continues to present novel properties. One of the novel features of MAEs is that they can provide an ideal visual assay for distinguishing local from global processes. Motion during adaptation can be induced in a static central grating by moving surround gratings; the MAE is observed in the static central grating but not in static surrounds. The adaptation phase is local and the test phase is global. That is, localised adaptation can be expressed in different ways depending on the structure of the test display. These aspects of MAEs can be exploited to determine a variety of local/global interactions. Six experiments on MAEs are reported. The results indicated that relational motion is required to induce an MAE; the region adapted extends beyond that stimulated; storage can be complete when the MAE is not seen during the storage period; interocular transfer (IOT) is around 30% of monocular MAEs with phase alternation; large field spiral patterns yield MAEs with characteristic monocular and binocular interactions.

Regional-scale drivers of marine nematode distribution in Southern Ocean continental shelf sediments

NASA Astrophysics Data System (ADS)

Hauquier, Freija; Verleyen, Elie; Tytgat, Bjorn; Vanreusel, Ann

2018-07-01

Many marine meiofauna taxa seem to possess cosmopolitan species distributions, despite their endobenthic lifestyle and restricted long-distance dispersal capacities. In light of this paradox we used a metacommunity framework to study spatial turnover in free-living nematode distribution and assess the importance of local environmental conditions in explaining differences between communities in surface and subsurface sediments of the Southern Ocean continental shelf. We analysed nematode community structure in two sediment layers (0-3 cm and 3-5 cm) of locations maximum 2400 km apart. We first focused on a subset of locations to evaluate whether the genus level is sufficiently taxonomically fine-grained to study large-scale patterns in nematode community structure. We subsequently used redundancy and variation partitioning analyses to quantify the unique and combined effects of local environmental conditions and spatial descriptors on genus-level community composition. Macroecological patterns in community structure were highly congruent at the genus and species level. Nematode community composition was highly divergent between both depth strata, likely as a result of local abiotic conditions. Variation in community structure between the different regions largely stemmed from turnover (i.e. genus/species replacement) rather than nestedness (i.e. genus/species loss). The level of turnover among communities increased with geographic distance and was more pronounced in subsurface layers compared to surface sediments. Variation partitioning analysis revealed that both environmental and spatial predictors significantly explained variation in community structure. Moreover, the shared fraction of both sets of variables was high, which suggested a substantial amount of spatially structured environmental variation. Additionally, the effect of space independent of environment was much higher than the effect of environment independent of space, which shows the importance of including spatial descriptors in meiofauna and nematode community ecology. Large-scale assessment of free-living nematode diversity and abundance in the Southern Ocean shelf zone revealed strong horizontal and vertical spatial structuring in response to local environmental conditions, in combination with (most likely) dispersal limitation.

Growth of two-dimensional decagonal colloidal quasicrystals

NASA Astrophysics Data System (ADS)

Martinsons, M.; Schmiedeberg, M.

2018-06-01

The growth of quasicrystals, i.e. structures with long-range positional order but no periodic translational symmetry, is more complex than the growth of periodic crystals. By employing Brownian dynamics simulations in two dimensions for colloidal particles that interact according to an isotropic pair potential with two incommensurate lengths, we study the growth of quasicrystalline structures by sequentially depositing particles at their surface. We quantify the occurrence of quasicrystalline order as a function of the temperature and the rate of added particles. In addition, we explore defects like local triangular order or gaps within the quasicrystalline structure. Furthermore, we analyze the shapes of the surfaces in grown structures which tend to build straight lines along the symmetry axes of the quasicrystal. Finally, we identify phasonic flips which are rearrangements of the particles due to additional degrees of freedom. The number of phasonic flips decreases with the distance to the surface.

Soot Surface Growth in Laminar Hydrocarbon/Air Diffusion Flames. Appendix J

NASA Technical Reports Server (NTRS)

El-Leathy, A. M.; Xu, F.; Kim, C. H.; Faeth, G. M.; Yuan, Z.-G. (Technical Monitor); Urban, D. L. (Technical Monitor); Yuan, Z.-G. (Technical Monitor)

2003-01-01

The structure and soot surface growth properties of round laminar jet diffusion flames were studied experimentally. Measurements were made along the axes of ethylene-, propylene-propane- and acetylene-benzene-fueled flames burning in coflowing air at atmospheric pressure with the reactants at normal temperature. The measurements included soot structure, soot concentrations, soot temperatures, major gas species concentrations, some radial species (H, OH and 0) concentrations, and gas velocities. These measurements yielded the local flame properties that are thought to affect soot surface growth as well as local soot surface growth rates. When present results were combined with similar earlier observations of acetylene-fueled laminar jet diffusion flames, the results suggested that soot surface growth involved decomposition of the original fuel to form acetylene and H, which were the main reactants for soot surface growth, and that the main effect of the parent fuel on soot surface growth involved its yield of acetylene and H for present test conditions. Thus, as the distance increased along the axes of the flames, soot formation (which was dominated by soot surface growth) began near the cool core of the flow once acetylene and H appeared together and ended near the flame sheet when acetylene disappeared. Species mainly responsible for soot oxidation - OH and 02 were present throughout the soot formation region so that soot surface growth and oxidation proceeded at the same time. Present measurements of soot surface growth rates (corrected for soot surface oxidation) in laminar jet diffusion flames were consistent with earlier measurements of soot surface growth rates in laminar premixed flames and exhibited good agreement with existing Hydrogen-Abstraction/Carbon-Addition (HACA) soot surface growth mechanisms in the literature with steric factors in these mechanisms having values on the order of unity, as anticipated.

Soot Surface Growth in Laminar Hydrocarbon/Air Diffusion Flames. Appendix B

NASA Technical Reports Server (NTRS)

El-Leathy, A. M.; Xu, F.; Kim, C. H.; Faeth, G. M.; Urban, D. L. (Technical Monitor); Yuan, Z.-G. (Technical Monitor)

2001-01-01

The structure and soot surface growth properties of round laminar jet diffusion flames were studied experimentally. Measurements were made along the axes of ethylene-, propylene-propane- and acetylene-benzene-fueled flames burning in coflowing air at atmospheric pressure with the reactants at normal temperature. The measurements included soot structure, soot concentrations, soot temperatures, major gas species concentrations, some radial species (H, OH and O) concentrations, and gas velocities. These measurements yielded the local flame properties that are thought to affect soot surface growth as well as local soot surface growth rates. When present results were combined with similar earlier observations of acetylene-fueled laminar jet diffusion flames, the results suggested that soot surface growth involved decomposition of the original fuel to form acetylene and H, which were the main reactants for soot surface growth, and that the main effect of the parent fuel on soot surface growth involved its yield of acetylene and H for present test conditions. Thus, as the distance increased along the axes of the flames, soot formation (which was dominated by soot surface growth) began near the cool core of the flow once acetylene and H appeared together and ended near the flame sheet when acetylene disappeared. Species mainly responsible for soot oxidation - OH and O2 were present throughout the soot formation region so that soot surface growth and oxidation proceeded at the same time. Present measurements of soot surface growth rates (corrected for soot surface oxidation) in laminar jet diffusion flames were consistent with earlier measurements of soot surface growth rates in laminar premixed flames and exhibited good agreement with existing Hydrogen-Abstraction/Carbon-Addition (HACA) soot surface growth mechanisms in the literature with steric factors in these mechanisms having values on the order of unity, as anticipated.

Ultrafast Hydration Dynamics and Coupled Water-Protein Fluctuations in Apomyoglobin

NASA Astrophysics Data System (ADS)

Yang, Yi; Zhang, Luyuan; Wang, Lijuan; Zhong, Dongping

2009-06-01

Protein hydration dynamics are of fundamental importance to its structure and function. Here, we characterize the global solvation dynamics and anisotropy dynamics around the apomyoglobin surface in different conformational states (native and molten globule) by measuring the Stokes shift and anisotropy decay of tryptophan with femtosecond-resolved fluorescence upconversion. With site-directed mutagenesis, we designed sixteen mutants with one tryptophan in each, and placed the probe at a desirable position ranging from buried in the protein core to fully solvent-exposed on the protein surface. In all protein sites studied, two distinct solvation relaxations (1-8 ps and 20-200 ps) were observed, reflecting the initial collective water relaxation and subsequent hydrogen-bond network restructuring, respectively, and both are strongly correlated with protein's local structures and chemical properties. The hydration dynamics of the mutants in molten globule state are faster than those observed in native state, indicating that the protein becomes more flexible and less structured when its conformation is converted from fully-folded native state to partially-folded molten globule state. Complementary, fluorescence anisotropy dynamics of all mutants in native state show an increasing trend of wobbling times (40-260 ps) when the location of the probe is changed from a loop, to a lateral helix, and then, to the compact protein core. Such an increase in wobbling times is related to the local protein structural rigidity, which relates the interaction of water with side chains. The ultrafast hydration dynamics and related side-chain motion around the protein surface unravel the coupled water-protein fluctuations on the picosecond time scales and indicate that the local protein motions are slaved by hydrating water fluctuations.

Exploring combined dark and bright field illumination to improve the detection of defects on specular surfaces

NASA Astrophysics Data System (ADS)

Forte, Paulo M. F.; Felgueiras, P. E. R.; Ferreira, Flávio P.; Sousa, M. A.; Nunes-Pereira, Eduardo J.; Bret, Boris P. J.; Belsley, Michael S.

2017-01-01

An automatic optical inspection system for detecting local defects on specular surfaces is presented. The system uses an image display to produce a sequence of structured diffuse illumination patterns and a digital camera to acquire the corresponding sequence of images. An image enhancement algorithm, which measures the local intensity variations between bright- and dark-field illumination conditions, yields a final image in which the defects are revealed with a high contrast. Subsequently, an image segmentation algorithm, which compares statistically the enhanced image of the inspected surface with the corresponding image for a defect-free template, allows separating defects from non-defects with an adjusting decision threshold. The method can be applied to shiny surfaces of any material including metal, plastic and glass. The described method was tested on the plastic surface of a car dashboard system. We were able to detect not only scratches but also dust and fingerprints. In our experiment we observed a detection contrast increase from about 40%, when using an extended light source, to more than 90% when using a structured light source. The presented method is simple, robust and can be carried out with short cycle times, making it appropriate for applications in industrial environments.

Predicting Ligand Binding Sites on Protein Surfaces by 3-Dimensional Probability Density Distributions of Interacting Atoms

PubMed Central

Jian, Jhih-Wei; Elumalai, Pavadai; Pitti, Thejkiran; Wu, Chih Yuan; Tsai, Keng-Chang; Chang, Jeng-Yih; Peng, Hung-Pin; Yang, An-Suei

2016-01-01

Predicting ligand binding sites (LBSs) on protein structures, which are obtained either from experimental or computational methods, is a useful first step in functional annotation or structure-based drug design for the protein structures. In this work, the structure-based machine learning algorithm ISMBLab-LIG was developed to predict LBSs on protein surfaces with input attributes derived from the three-dimensional probability density maps of interacting atoms, which were reconstructed on the query protein surfaces and were relatively insensitive to local conformational variations of the tentative ligand binding sites. The prediction accuracy of the ISMBLab-LIG predictors is comparable to that of the best LBS predictors benchmarked on several well-established testing datasets. More importantly, the ISMBLab-LIG algorithm has substantial tolerance to the prediction uncertainties of computationally derived protein structure models. As such, the method is particularly useful for predicting LBSs not only on experimental protein structures without known LBS templates in the database but also on computationally predicted model protein structures with structural uncertainties in the tentative ligand binding sites. PMID:27513851

First microwave map of the Moon with Chang'E-1 data: The role of local time in global imaging

NASA Astrophysics Data System (ADS)

Zheng, Y. C.; Tsang, K. T.; Chan, K. L.; Zou, Y. L.; Zhang, F.; Ouyang, Z. Y.

2012-05-01

Among recent lunar orbiters, only the Chinese Chang'E-1 (CE-1) was equipped with a passive microwave radiometer (MRM) to measure the natural microwave emission from the lunar surface. The microwave emission, characterized by a frequency-dependent brightness temperature (TB), is related to the physical temperature and dielectric properties of the lunar surface. By measuring the brightness temperature at different frequencies, detailed thermal behavior and properties of the lunar surface can be retrieved. Using CE-1's microwave data, we present here a set of microwave maps of the Moon constructed through a rescaling of TB to noontime or midnight. The adopted processing technique helps to reduce the effect of mixing up the temporal and spatial variations introduced by the satellite's localized measurements which cover different locations of the globe at different lunar local times. The resulting maps show fine structures unseen in previous microwave maps that disregarded the local time effect. We discussed the new features revealed and their possible connections with the lunar geology.

Comprehensive analytical model for locally contacted rear surface passivated solar cells

NASA Astrophysics Data System (ADS)

Wolf, Andreas; Biro, Daniel; Nekarda, Jan; Stumpp, Stefan; Kimmerle, Achim; Mack, Sebastian; Preu, Ralf

2010-12-01

For optimum performance of solar cells featuring a locally contacted rear surface, the metallization fraction as well as the size and distribution of the local contacts are crucial, since Ohmic and recombination losses have to be balanced. In this work we present a set of equations which enable to calculate this trade off without the need of numerical simulations. Our model combines established analytical and empirical equations to predict the energy conversion efficiency of a locally contacted device. For experimental verification, we fabricate devices from float zone silicon wafers of different resistivity using the laser fired contact technology for forming the local rear contacts. The detailed characterization of test structures enables the determination of important physical parameters, such as the surface recombination velocity at the contacted area and the spreading resistance of the contacts. Our analytical model reproduces the experimental results very well and correctly predicts the optimum contact spacing without the use of free fitting parameters. We use our model to estimate the optimum bulk resistivity for locally contacted devices fabricated from conventional Czochralski-grown silicon material. These calculations use literature values for the stable minority carrier lifetime to account for the bulk recombination caused by the formation of boron-oxygen complexes under carrier injection.

Solar Wind Access to Lunar Polar Craters: Feedback Between Surface Charging and Plasma Expansion

NASA Technical Reports Server (NTRS)

Zimmerman, M. I.; Farrell, W. M.; Stubbs, T. J.; Halekas, J. S.; Jackson, T. L.

2011-01-01

Determining the plasma environment within permanently shadowed lunar craters is critical to understanding local processes such as surface charging, electrostatic dust transport, volatile sequestration, and space weathering. In order to investigate the nature of this plasma environment, the first two-dimensional kinetic simulations of solar wind expansion into a lunar crater with a self-consistent plasma-surface interaction have been undertaken. The present results reveal how the plasma expansion into a crater couples with the electrically-charged lunar surface to produce a quasi-steady wake structure. In particular, there is a negative feedback between surface charging and ambipolar wake potential that allows an equilibrium to be achieved, with secondary electron emission strongly moderating the process. A range of secondary electron yields is explored, and two distinct limits are highlighted in which either surface charging or ambipoiar expansion is responsible for determining the overall wake structure.

A strategy to find minimal energy nanocluster structures.

PubMed

Rogan, José; Varas, Alejandro; Valdivia, Juan Alejandro; Kiwi, Miguel

2013-11-05

An unbiased strategy to search for the global and local minimal energy structures of free standing nanoclusters is presented. Our objectives are twofold: to find a diverse set of low lying local minima, as well as the global minimum. To do so, we use massively the fast inertial relaxation engine algorithm as an efficient local minimizer. This procedure turns out to be quite efficient to reach the global minimum, and also most of the local minima. We test the method with the Lennard-Jones (LJ) potential, for which an abundant literature does exist, and obtain novel results, which include a new local minimum for LJ13 , 10 new local minima for LJ14 , and thousands of new local minima for 15≤N≤65. Insights on how to choose the initial configurations, analyzing the effectiveness of the method in reaching low-energy structures, including the global minimum, are developed as a function of the number of atoms of the cluster. Also, a novel characterization of the potential energy surface, analyzing properties of the local minima basins, is provided. The procedure constitutes a promising tool to generate a diverse set of cluster conformations, both two- and three-dimensional, that can be used as an input for refinement by means of ab initio methods. Copyright © 2013 Wiley Periodicals, Inc.

Joint Inversion of Body-Wave Arrival Times and Surface-Wave Dispersion Data for Three-Dimensional Seismic Velocity Structure Around SAFOD

NASA Astrophysics Data System (ADS)

Zhang, H.; Thurber, C. H.; Maceira, M.; Roux, P.

2013-12-01

The crust around the San Andreas Fault Observatory at depth (SAFOD) has been the subject of many geophysical studies aimed at characterizing in detail the fault zone structure and elucidating the lithologies and physical properties of the surrounding rocks. Seismic methods in particular have revealed the complex two-dimensional (2D) and three-dimensional (3D) structure of the crustal volume around SAFOD and the strong velocity reduction in the fault damage zone. In this study we conduct a joint inversion using body-wave arrival times and surface-wave dispersion data to image the P-and S-wave velocity structure of the upper crust surrounding SAFOD. The two data types have complementary strengths - the body-wave data have good resolution at depth, albeit only where there are crossing rays between sources and receivers, whereas the surface waves have very good near-surface resolution and are not dependent on the earthquake source distribution because they are derived from ambient noise. The body-wave data are from local earthquakes and explosions, comprising the dataset analyzed by Zhang et al. (2009). The surface-wave data are for Love waves from ambient noise correlations, and are from Roux et al. (2011). The joint inversion code is based on the regional-scale version of the double-difference (DD) tomography algorithm tomoDD. The surface-wave inversion code that is integrated into the joint inversion algorithm is from Maceira and Ammon (2009). The propagator matrix solver in the algorithm DISPER80 (Saito, 1988) is used for the forward calculation of dispersion curves from layered velocity models. We examined how the structural models vary as we vary the relative weighting of the fit to the two data sets and in comparison to the previous separate inversion results. The joint inversion with the 'optimal' weighting shows more clearly the U-shaped local structure from the Buzzard Canyon Fault on the west side of SAF to the Gold Hill Fault on the east side.

Optimal Sensor Fusion for Structural Health Monitoring of Aircraft Composite Components

DTIC Science & Technology

2011-09-01

sensor networks combine or fuse different types of sensors. Fiber Bragg Grating ( FBG ) sensors can be inserted in layers of composite structures to...consideration. This paper describes an example of optimal sensor fusion, which combines FBG sensors and PZT sensors. Optimal sensor fusion tries to find...Fiber Bragg Grating ( FBG ) sensors can be inserted in layers of composite structures to provide local damage detection, while surface mounted

Structural Anomaly Detection Using Fiber Optic Sensors and Inverse Finite Element Method

NASA Technical Reports Server (NTRS)

Quach, Cuong C.; Vazquez, Sixto L.; Tessler, Alex; Moore, Jason P.; Cooper, Eric G.; Spangler, Jan. L.

2005-01-01

NASA Langley Research Center is investigating a variety of techniques for mitigating aircraft accidents due to structural component failure. One technique under consideration combines distributed fiber optic strain sensing with an inverse finite element method for detecting and characterizing structural anomalies anomalies that may provide early indication of airframe structure degradation. The technique identifies structural anomalies that result in observable changes in localized strain but do not impact the overall surface shape. Surface shape information is provided by an Inverse Finite Element Method that computes full-field displacements and internal loads using strain data from in-situ fiberoptic sensors. This paper describes a prototype of such a system and reports results from a series of laboratory tests conducted on a test coupon subjected to increasing levels of damage.

Surface plasmon effect in electrodeposited diamond-like carbon films for photovoltaic application

NASA Astrophysics Data System (ADS)

Ghosh, B.; Ray, Sekhar C.; Espinoza-González, Rodrigo; Villarroel, Roberto; Hevia, Samuel A.; Alvarez-Vega, Pedro

2018-04-01

Diamond-like carbon (DLC) films and nanocrystalline silver particles containing diamond-like carbon (DLC:Ag) films were electrodeposited on n-type silicon substrate (n-Si) to prepare n-Si/DLC and n-Si/DLC:Ag heterostructures for photovoltaic (PV) applications. Surface plasmon resonance (SPR) effect in this cell structure and its overall performance have been studied in terms of morphology, optical absorption, current-voltage characteristics, capacitance-voltage characteristics, band diagram and external quantum efficiency measurements. Localized surface plasmon resonance effect of silver nanoparticles (Ag NPs) in n-Si/DLC:Ag PV structure exhibited an enhancement of ∼28% in short circuit current density (JSC), which improved the overall efficiency of the heterostructures.

Measurement of the surface charge accumulation using anodic aluminum oxide(AAO) structure in an inductively coupled plasma

NASA Astrophysics Data System (ADS)

Park, Ji-Hwan; Oh, Seung-Ju; Lee, Hyo-Chang; Kim, Yu-Sin; Kim, Young-Cheol; Kim, June Young; Ha, Chang-Seoung; Kwon, Soon-Ho; Lee, Jung-Joong; Chung, Chin-Wook

2014-10-01

As the critical dimension of the nano-device shrinks, an undesired etch profile occurs during plasma etch process. One of the reasons is the local electric field due to the surface charge accumulation. To demonstrate the surface charge accumulation, an anodic aluminum oxide (AAO) membrane which has high aspect ratio is used. The potential difference between top electrode and bottom electrode in an anodic aluminum oxide contact structure is measured during inductively coupled plasma exposure. The voltage difference is changed with external discharge conditions, such as gas pressure, input power, and gas species and the result is analyzed with the measured plasma parameters.

Surface enhanced Raman scattering on Tardigrada--towards monitoring and imaging molecular structures in live cryptobiotic organisms.

PubMed

Kneipp, Harald; Møbjerg, Nadja; Jørgensen, Aslak; Bohr, Henrik G; Hélix-Nielsen, Claus; Kneipp, Janina; Kneipp, Katrin

2013-10-01

Tardigrades are microscopic metazoans which are able to survive extreme physical and chemical conditions by entering a stress tolerant state called cryptobiosis. At present, the molecular mechanisms behind cryptobiosis are still poorly understood. We show that surface enhanced Raman scattering supported by plasmonic gold nanoparticles can measure molecular constituents and their local distribution in live tardigrades. Surface enhanced Raman signatures allow to differentiate between two species and indicate molecular structural differences between tardigrades in water and in a dry state. This opens new avenues for exploring cryptobiosis by studying molecular changes in live cryptobiotic organisms. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A simulation for gravity fine structure recovery from low-low GRAVSAT SST data

NASA Technical Reports Server (NTRS)

Estes, R. H.; Lancaster, E. R.

1976-01-01

Covariance error analysis techniques were applied to investigate estimation strategies for the low-low SST mission for accurate local recovery of gravitational fine structure, considering the aliasing effects of unsolved for parameters. A 5 degree by 5 degree surface density block representation of the high order geopotential was utilized with the drag-free low-low GRAVSAT configuration in a circular polar orbit at 250 km altitude. Recovery of local sets of density blocks from long data arcs was found not to be feasible due to strong aliasing effects. The error analysis for the recovery of local sets of density blocks using independent short data arcs demonstrated that the estimation strategy of simultaneously estimating a local set of blocks covered by data and two "buffer layers" of blocks not covered by data greatly reduced aliasing errors.

Physics of microstructures enhancement of thin film evaporation heat transfer in microchannels flow boiling

PubMed Central

Bigham, Sajjad; Fazeli, Abdolreza; Moghaddam, Saeed

2017-01-01

Performance enhancement of the two-phase flow boiling heat transfer process in microchannels through implementation of surface micro- and nanostructures has gained substantial interest in recent years. However, the reported results range widely from a decline to improvements in performance depending on the test conditions and fluid properties, without a consensus on the physical mechanisms responsible for the observed behavior. This gap in knowledge stems from a lack of understanding of the physics of surface structures interactions with microscale heat and mass transfer events involved in the microchannel flow boiling process. Here, using a novel measurement technique, the heat and mass transfer process is analyzed within surface structures with unprecedented detail. The local heat flux and dryout time scale are measured as the liquid wicks through surface structures and evaporates. The physics governing heat transfer enhancement on textured surfaces is explained by a deterministic model that involves three key parameters: the drying time scale of the liquid film wicking into the surface structures (τd), the heating length scale of the liquid film (δH) and the area fraction of the evaporating liquid film (Ar). It is shown that the model accurately predicts the optimum spacing between surface structures (i.e. pillars fabricated on the microchannel wall) in boiling of two fluids FC-72 and water with fundamentally different wicking characteristics. PMID:28303952

Local Climate Zones Classification to Urban Planning in the Mega City of São Paulo - SP, Brazil

NASA Astrophysics Data System (ADS)

Gonçalves Santos, Rafael; Saraiva Lopes, António Manuel; Prata-Shimomura, Alessandra

2017-04-01

Local Climate Zones Classification to Urban Planning in the Mega city of São Paulo - SP, Brazil Tropical megacities have presented a strong trend in growing urban. Urban management in megacities has as one of the biggest challenges is the lack of integration of urban climate and urban planning to promote ecologically smart cities. Local Climatic Zones (LCZs) are considered as important and recognized tool for urban climate management. Classes are local in scale, climatic in nature, and zonal in representation. They can be understood as regions of uniform surface cover, structure, material and human activity that have to a unique climate response. As an initial tool to promote urban climate planning, LCZs represent a simple composition of different land coverages (buildings, vegetation, soils, rock, roads and water). LCZs are divided in 17 classes, they are based on surface cover (built fraction, soil moisture, albedo), surface structure (sky view factor, roughness height) and cultural activity (anthropogenic heat flux). The aim of this study is the application of the LCZs classification system in the megacity of São Paulo, Brazil. Located at a latitude of 23° 21' and longitude 46° 44' near to the Tropic of Capricorn, presenting humid subtropical climate (Cfa) with diversified topographies. The megacity of São Paulo currently concentrates 11.890.000 inhabitants is characterized by large urban conglomerates with impermeable surfaces and high verticalization, having as result high urban heat island intensity. The result indicates predominance in urban zones of Compact low-rise, Compact Mid-rise, Compact High-rise and Open Low-rise. Non-urban regions are mainly covered by dense vegetation and water. The LCZs classification system promotes significant advantages for climate sensitive urban planning in the megacity of São Paulo. They offers new perspectives to the management of temperature and urban ventilation and allows the formulation of urban planning guidelines and climatic. Key words: Local Climatic Zones; Urban Panning; Megacities; São Paulo.

Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N{sub 4}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bender, Jason D.; Doraiswamy, Sriram; Candler, Graham V., E-mail: truhlar@umn.edu, E-mail: candler@aem.umn.edu

2014-02-07

Fitting potential energy surfaces to analytic forms is an important first step for efficient molecular dynamics simulations. Here, we present an improved version of the local interpolating moving least squares method (L-IMLS) for such fitting. Our method has three key improvements. First, pairwise interactions are modeled separately from many-body interactions. Second, permutational invariance is incorporated in the basis functions, using permutationally invariant polynomials in Morse variables, and in the weight functions. Third, computational cost is reduced by statistical localization, in which we statistically correlate the cutoff radius with data point density. We motivate our discussion in this paper with amore » review of global and local least-squares-based fitting methods in one dimension. Then, we develop our method in six dimensions, and we note that it allows the analytic evaluation of gradients, a feature that is important for molecular dynamics. The approach, which we call statistically localized, permutationally invariant, local interpolating moving least squares fitting of the many-body potential (SL-PI-L-IMLS-MP, or, more simply, L-IMLS-G2), is used to fit a potential energy surface to an electronic structure dataset for N{sub 4}. We discuss its performance on the dataset and give directions for further research, including applications to trajectory calculations.« less

Novel microstructural growth in the surface of Inconel 625 by the addition of SiC under electron beam melting

NASA Astrophysics Data System (ADS)

Ahmad, M.; Ali, G.; Ahmed, Ejaz; Haq, M. A.; Akhter, J. I.

2011-06-01

Electron beam melting is being used to modify the microstructure of the surfaces of materials due to its ability to cause localized melting and supercooling of the melt. This article presents an experimental study on the surface modification of Ni-based superalloy (Inconel 625) reinforced with SiC ceramic particles under electron beam melting. Scanning electron microscopy, energy dispersive spectroscopy and X-ray diffraction techniques have been applied to characterize the resulted microstructure. The results revealed growth of novel structures like wire, rod, tubular, pyramid, bamboo and tweezers type morphologies in the modified surface. In addition to that fibrous like structure was also observed. Formation of thin carbon sheet has been found at the regions of decomposed SiC. Electron beam modified surface of Inconel 625 alloy has been hardened twice as compared to the as-received samples. Surface hardening effect may be attributed to both the formation of the novel structures as well as the introduction of Si and C atom in the lattice of Inconel 625 alloy.

Isolated molecular dopants in pentacene observed by scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Ha, Sieu D.; Kahn, Antoine

2009-11-01

Doping is essential to the control of electronic structure and conductivity of semiconductor materials. Whereas doping of inorganic semiconductors is well established, doping of organic molecular semiconductors is still relatively poorly understood. Using scanning tunneling microscopy, we investigate, at the molecular scale, surface and subsurface tetrafluoro-tetracyanoquinodimethane p -dopants in the prototypical molecular semiconductor pentacene. Surface dopants diffuse to pentacene vacancies and appear as negatively charged centers, consistent with the standard picture of an ionized acceptor. Subsurface dopants, however, have the effect of a positive charge, evidence that the donated hole is localized by the parent acceptor counterion, in contrast to the model of doping in inorganic semiconductors. Scanning tunneling spectroscopy shows that the electron potential energy is locally lowered near a subsurface dopant feature, in agreement with the localized hole model.

Flytrap-inspired robot using structurally integrated actuation based on bistability and a developable surface.

PubMed

Kim, Seung-Won; Koh, Je-Sung; Lee, Jong-Gu; Ryu, Junghyun; Cho, Maenghyo; Cho, Kyu-Jin

2014-09-01

The Venus flytrap uses bistability, the structural characteristic of its leaf, to actuate the leaf's rapid closing motion for catching its prey. This paper presents a flytrap-inspired robot and novel actuation mechanism that exploits the structural characteristics of this structure and a developable surface. We focus on the concept of exploiting structural characteristics for actuation. Using shape memory alloy (SMA), the robot actuates artificial leaves made from asymmetrically laminated carbon fiber reinforced prepregs. We exploit two distinct structural characteristics of the leaves. First, the bistability acts as an implicit actuator enabling rapid morphing motion. Second, the developable surface has a kinematic constraint that constrains the curvature of the artificial leaf. Due to this constraint, the curved artificial leaf can be unbent by bending the straight edge orthogonal to the curve. The bending propagates from one edge to the entire surface and eventually generates an overall shape change. The curvature change of the artificial leaf is 18 m(-1) within 100 ms when closing. Experiments show that these actuation mechanisms facilitate the generation of a rapid and large morphing motion of the flytrap robot by one-way actuation of the SMA actuators at a local position.

Effect of surface topological structure and chemical modification of flame sprayed aluminum coatings on the colonization of Cylindrotheca closterium on their surfaces

NASA Astrophysics Data System (ADS)

Chen, Xiuyong; He, Xiaoyan; Suo, Xinkun; Huang, Jing; Gong, Yongfeng; Liu, Yi; Li, Hua

2016-12-01

Biofouling is one of the major problems for the coatings used for protecting marine infrastructures during their long-term services. Regulation in surface structure and local chemistry is usually the key for adjusting antifouling performances of the coatings. In this study, flame sprayed multi-layered aluminum coatings with micropatterned surfaces were constructed and the effects of their surface structure and chemistry on the settlement of typical marine diatoms were investigated. Micropatterned topographical morphology of the coatings was constructed by employing steel mesh as a shielding plate during the coating deposition. A silicone elastomer layer for sealing and interconnection was further brush-coated on the micropatterned coatings. Additional surface modification was made using zwitterionic molecules via DOPA linkage. The surface-modified coatings resist effectively colonization of Cylindrotheca closterium. This is explained by the quantitative examination of a simplified conditioning layer that deteriorated adsorption of bovine calf serum proteins on the zwitterionic molecule-treated samples is revealed. The colonization behaviors of the marine diatoms are markedly influenced by the micropatterned topographical morphology. Either the surface micropatterning or the surface modification by zwitterionic molecules enhances antimicrobial ability of the coatings. However, the combined micropatterned structure and zwitterionic modification do not show synergistic effect. The results give insight into anti-corrosion/fouling applications of the modified aluminum coatings in the marine environment.

Patchwork structure-function analysis of the Sendai virus matrix protein.

PubMed

Mottet-Osman, Geneviève; Miazza, Vincent; Vidalain, Pierre-Olivier; Roux, Laurent

2014-09-01

Paramyxoviruses contain a bi-lipidic envelope decorated by two transmembrane glycoproteins and carpeted on the inner surface with a layer of matrix proteins (M), thought to bridge the glycoproteins with the viral nucleocapsids. To characterize M structure-function features, a set of M domains were mutated or deleted. The genes encoding these modified M were incorporated into recombinant Sendai viruses and expressed as supplemental proteins. Using a method of integrated suppression complementation system (ISCS), the functions of these M mutants were analyzed in the context of the infection. Cellular membrane association, localization at the cell periphery, nucleocapsid binding, cellular protein interactions and promotion of viral particle formation were characterized in relation with the mutations. At the end, lack of nucleocapsid binding go together with lack of cell surface localization and both features definitely correlate with loss of M global function estimated by viral particle production. Copyright © 2014 Elsevier Inc. All rights reserved.

EFFECTS OF LASER RADIATION ON MATTER. LASER PLASMA: Structure and properties of aluminum-silicon alloys hardened locally by concentrated energy sources

NASA Astrophysics Data System (ADS)

Voronin, S. V.; Gureev, D. M.; Zolotarevskiĭ, A. V.

1990-06-01

An investigation was made of some characteristics of the formation of the structure of Al-Si alloys containing 10%, 12% and 20 % Si, and also of the commercial alloy V124 under conditions of surface fusion by laser-arc and laser sources. It was established that as a result of local fusion there was a change in the silicon deposition morphology, the α solid solution became oversaturated, and the eutectic point was shifted toward high silicon concentrations. It was found that the hardened layer retained its high hardness when treated at temperatures up to 250 °C. The commercial alloy V124 was used as an example to show that an alloyed layer with a controlled silicon concentration can be obtained on the surface by using a laser-arc or laser source.

Estimation of effective aerodynamic roughness with altimeter measurements

NASA Technical Reports Server (NTRS)

Menenti, M.; Ritchie, J. C.

1992-01-01

A new method is presented for estimating the aerodynamic roughness length of heterogeneous land surfaces and complex landscapes using elevation measurements performed with an airborne laser altimeter and the Seasat radar altimeter. Land surface structure is characterized at increasing length scales by considering three basic landscape elements: (1) partial to complete canopies of herbaceous vegetation; (2) sparse obstacles (e.g., shrubs and trees); and (3) local relief. Measured parameters of land surface geometry are combined to obtain an effective aerodynamic roughness length which parameterizes the total atmosphere-land surface stress.

Downward pumping of magnetic flux as the cause of filamentary structures in sunspot penumbrae.

PubMed

Thomas, John H; Weiss, Nigel O; Tobias, Steven M; Brummell, Nicholas H

2002-11-28

The structure of a sunspot is determined by the local interaction between magnetic fields and convection near the Sun's surface. The dark central umbra is surrounded by a filamentary penumbra, whose complicated fine structure has only recently been revealed by high-resolution observations. The penumbral magnetic field has an intricate and unexpected interlocking-comb structure and some field lines, with associated outflows of gas, dive back down below the solar surface at the outer edge of the spot. These field lines might be expected to float quickly back to the surface because of magnetic buoyancy, but they remain submerged. Here we show that the field lines are kept submerged outside the spot by turbulent, compressible convection, which is dominated by strong, coherent, descending plumes. Moreover, this downward pumping of magnetic flux explains the origin of the interlocking-comb structure of the penumbral magnetic field, and the behaviour of other magnetic features near the sunspot.

Impact load-induced micro-structural damage and micro-structure associated mechanical response of concrete made with different surface roughness and porosity aggregates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Erdem, Savas, E-mail: evxse1@nottingham.ac.uk; Dawson, Andrew Robert; Thom, Nicholas Howard

2012-02-15

The relationship between the nature of micro damage under impact loading and changes in mechanical behavior associated with different microstructures is studied for concretes made with two different coarse aggregates having significant differences mainly in roughness and porosity - sintered fly ash and uncrushed gravel. A range of techniques including X-ray diffraction, digital image analysis, mercury porosimetry, X-ray computed tomography, laser surface profilometry and scanning electron microscopy were used to characterize the aggregates and micro-structures. The concrete prepared with lightweight aggregates was stronger in compression than the gravel aggregate concrete due to enhanced hydration as a result of internal curing.more » In the lightweight concrete, it was deduced that an inhomogeneous micro-structure led to strain incompatibilities and consequent localized stress concentrations in the mix, leading to accelerated failure. The pore structure, compressibility, and surface texture of the aggregates are of paramount importance for the micro-cracking growth.« less

Theory and Application of Photoelectron Diffraction for Complex Oxide Systems

NASA Astrophysics Data System (ADS)

Chassé, Angelika; Chassé, Thomas

2018-06-01

X-ray photoelectron diffraction (XPD) has been used to investigate film structures and local sites of surface and dopant atoms in complex oxide materials. We have performed angular-resolved measurements of intensity distribution curves (ADCs) and patterns (ADPs) of elemental core level intensities from binary to quaternary mixed oxide samples and compared them to multiple-scattering cluster (MSC) calculations in order to derive information on structural models and related parameters. MSC calculations permitted to describe both bulk diffraction features of binary oxide MnO(001) and the thickness-dependence of the tetragonal distortion of epitaxial MnO films on Ag(001). XPD was further used to investigate the surface termination of perovskite SrTiO3 and BaTiO3 substrates in order to evaluate influence of different ex situ and in situ preparation procedures on the surface layers, which are crucial for quality of following film growth. Despite the similarity of local environments of Sr (Ba) and Ti atoms in the perovskite film structure an angular region in the ADCs was identified as a fingerprint with the help of MSC simulations which provided clear conclusions on the perovskite oxide surfaces. Dopant sites in quaternary perovskite manganites La1-xCaxMnO3, La1-xSrxMnO3, and La1-xCexMnO3 were studied with polar angle scans of the photoemission intensities of host and dopant atoms. Both direct comparison of experimental ADCs and to the simulations within MSC models confirm the occupation of A sites by the dopants and the structural quality of the complex oxide films.

Dynamic monitoring of compliant bodies impacting the water surface through local strain measurements

NASA Astrophysics Data System (ADS)

Panciroli, Riccardo; Biscarini, Chiara; Jannelli, Elio; Ubertini, Filippo; Ubertini, Stefano

2016-04-01

The understanding and the experimental characterization of the evolution of impulsive loading is crucial in several fields in structural, mechanical and ocean engineering, naval architecture and aerospace. In this regards, we developed an experimental methodology to reconstruct the deformed shape of compliant bodies subjected to impulsive loadings, as those encountered in water entry events, starting from a finite number of local strain measurements performed through Fiber Bragg Gratings. The paper discusses the potential applications of the proposed methodology for: i) real-time damage detection and structural health monitoring, ii) fatigue assessment and iii) impulsive load estimation.

Synchrotron studies of top-down grown silicon nanowires

NASA Astrophysics Data System (ADS)

Turishchev, S. Yu.; Parinova, E. V.; Nesterov, D. N.; Koyuda, D. A.; Sivakov, V.; Schleusener, A.; Terekhov, V. A.

2018-06-01

Morphology of the top-down grown silicon nanowires obtained by metal-assisted wet-chemical approach on silicon substrates with different resistance were studied by scanning electron microscopy. Obtained arrays of compact grown Si nanowires were a subject for the high resolution electronic structures studies by X-ray absorption near edge structure technique performed with the usage of high intensity synchrotron radiation of the SRC storage ring of the University of Wisconsin-Madison. The different oxidation rates were found by investigation of silicon atoms local surrounding specificity of the highly developed surface and near surface layer that is not exceeded 70 nm. Flexibility of the wires arrays surface morphology and its composition is demonstrated allowing smoothly form necessary surface oxidation rate and using Si nanowires as a useful matrixes for a wide range of further functionalization.

The effect of surface pre-conditioning treatments on the local composition of Zr-based conversion coatings formed on aluminium alloys

NASA Astrophysics Data System (ADS)

Cerezo, J.; Vandendael, I.; Posner, R.; de Wit, J. H. W.; Mol, J. M. C.; Terryn, H.

2016-03-01

This study investigates the effect of different alkaline, acidic and thermal pre-conditioning treatments applied to different Al alloy surfaces. The obtained results are compared to the characteristics of Zr-based conversion coatings that were subsequently generated on top of these substrates. Focus is laid on typical elemental distributions on the sample surfaces, in particular on the amount of precipitated functional additives such as Cu species that are present in the substrate matrix as well as in the conversion bath solutions. To this aim, Field Emission Auger Electron spectra, depth profiles and surface maps with superior local resolution were acquired and compared to scanning electron microscopy images of the sample. The results show how de-alloying processes, which occur at and around intermetallic particles in the Al matrix during typical industrial alkaline or acidic cleaning procedures, provide a significant source of crystallization cores for any following coating processes. This is in particular due for Cu-species, as the resulting local Cu structures on the surface strongly affect the film formation and compositions of state-of-the-art Zr-based films. The findings are highly relevant for industrial treatments of aluminium surfaces, especially for those that undergo corrosion protection and painting process steps prior to usage.

Hunting Faint Dwarf Galaxies in the Field Using Integrated Light Surveys

NASA Astrophysics Data System (ADS)

Danieli, Shany; van Dokkum, Pieter; Conroy, Charlie

2018-03-01

We discuss the approach of searching the lowest mass dwarf galaxies, ≲ {10}6 {M}ȯ , in the general field, using integrated light surveys. By exploring the limiting surface brightness-spatial resolution (μ eff,lim‑θ) parameter space, we suggest that faint field dwarfs in the Local Volume, between 3 and 10 Mpc, are expected to be detected very effectively and in large numbers using integrated light photometric surveys, complementary to the classical star counts method. We use a sample of dwarf galaxies in the Local Group to construct relations between their photometric and structural parameters, M *–μ eff,V and M *–R eff. We use these relations, along with assumed functional forms for the halo mass function and the stellar mass–halo mass (SMHM) relation, to calculate the lowest detectable stellar masses in the Local Volume and the expected number of galaxies as a function of the limiting surface brightness and spatial resolution. The number of detected galaxies depends mostly on the limiting surface brightness for distances >3 Mpc, while spatial resolution starts to play a role for galaxies at distances >8 Mpc. Surveys with μ eff,lim ∼ 30 mag arcsec‑2 should be able to detect galaxies with stellar masses down to ∼104 M ⊙ in the Local Volume. Depending on the form of the SMHM relation, the expected number of dwarf galaxies with distances between 3 and 10 Mpc is 0.04–0.35 per square degree, assuming a limiting surface brightness of ∼29–30 mag arcsec‑2 and a spatial resolution <4″. We plan to search for a population of low-mass dwarf galaxies in the field by performing a blank wide field photometric survey with the Dragonfly Telephoto Array, an imaging system optimized for the detection of extended ultra low surface brightness structures.

Surface relief structures for multiple beam LO generation

NASA Technical Reports Server (NTRS)

Veldkamp, W. B.

1980-01-01

Linear and binary holograms for use in heterodyne detection with 10.6 micron imaging arrays are described. The devices match the amplitude and phase of the local oscillator to the received signal and thus maximize the system signal to noise ratio and resolution and minimize heat generation on the focal plane. In both the linear and binary approaches, the holographic surface-relief pattern is coded to generate a set of local oscillator beams when the relief pattern is illuminated by a single planewave. Each beam of this set has the same amplitude shape distribution as, and is collinear with, each single element wavefront illuminating array.

Capturing non-local interactions by long short-term memory bidirectional recurrent neural networks for improving prediction of protein secondary structure, backbone angles, contact numbers and solvent accessibility.

PubMed

Heffernan, Rhys; Yang, Yuedong; Paliwal, Kuldip; Zhou, Yaoqi

2017-09-15

The accuracy of predicting protein local and global structural properties such as secondary structure and solvent accessible surface area has been stagnant for many years because of the challenge of accounting for non-local interactions between amino acid residues that are close in three-dimensional structural space but far from each other in their sequence positions. All existing machine-learning techniques relied on a sliding window of 10-20 amino acid residues to capture some 'short to intermediate' non-local interactions. Here, we employed Long Short-Term Memory (LSTM) Bidirectional Recurrent Neural Networks (BRNNs) which are capable of capturing long range interactions without using a window. We showed that the application of LSTM-BRNN to the prediction of protein structural properties makes the most significant improvement for residues with the most long-range contacts (|i-j| >19) over a previous window-based, deep-learning method SPIDER2. Capturing long-range interactions allows the accuracy of three-state secondary structure prediction to reach 84% and the correlation coefficient between predicted and actual solvent accessible surface areas to reach 0.80, plus a reduction of 5%, 10%, 5% and 10% in the mean absolute error for backbone ϕ , ψ , θ and τ angles, respectively, from SPIDER2. More significantly, 27% of 182724 40-residue models directly constructed from predicted C α atom-based θ and τ have similar structures to their corresponding native structures (6Å RMSD or less), which is 3% better than models built by ϕ and ψ angles. We expect the method to be useful for assisting protein structure and function prediction. The method is available as a SPIDER3 server and standalone package at http://sparks-lab.org . yaoqi.zhou@griffith.edu.au or yuedong.yang@griffith.edu.au. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Studying plastic shear localization in aluminum alloys under dynamic loading

NASA Astrophysics Data System (ADS)

Bilalov, D. A.; Sokovikov, M. A.; Chudinov, V. V.; Oborin, V. A.; Bayandin, Yu. V.; Terekhina, A. I.; Naimark, O. B.

2016-12-01

An experimental and theoretical study of plastic shear localization mechanisms observed under dynamic deformation using the shear-compression scheme on a Hopkinson-Kolsky bar has been carried out using specimens of AMg6 alloy. The mechanisms of plastic shear instability are associated with collective effects in the microshear ensemble in spatially localized areas. The lateral surface of the specimens was photographed in the real-time mode using a CEDIP Silver 450M high-speed infrared camera. The temperature distribution obtained at different times allowed us to trace the evolution of the localization of the plastic strain. Based on the equations that describe the effect of nonequilibrium transitions on the mechanisms of structural relaxation and plastic flow, numerical simulation of plastic shear localization has been performed. A numerical experiment relevant to the specimen-loading scheme was carried out using a system of constitutive equations that reflect the part of the structural relaxation mechanisms caused by the collective behavior of microshears with the autowave modes of the evolution of the localized plastic flow. Upon completion of the experiment, the specimens were subjected to microstructure analysis using a New View-5010 optical microscope-interferometer. After the dynamic deformation, the constancy of the Hurst exponent, which reflects the relationship between the behavior of defects and roughness induced by the defects on the surfaces of the specimens is observed in a wider range of spatial scales. These investigations revealed the distinctive features in the localization of the deformation followed by destruction to the script of the adiabatic shear. These features may be caused by the collective multiscale behavior of defects, which leads to a sharp decrease in the stress-relaxation time and, consequently, a localized plastic flow and generation of fracture nuclei in the form of adiabatic shear. Infrared scanning of the localization zone of the plastic strain in situ and the subsequent study of the defect structure corroborated the hypothesis about the decisive role of non-equilibrium transitions in defect ensembles during the evolution of a localized plastic flow.

Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis

NASA Astrophysics Data System (ADS)

Belianinov, Alex; Ganesh, Panchapakesan; Lin, Wenzhi; Sales, Brian C.; Sefat, Athena S.; Jesse, Stephen; Pan, Minghu; Kalinin, Sergei V.

2014-12-01

Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe0.55Se0.45 (Tc = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe1-xSex structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified by their electronic signature and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces.

Comparison of WRF local and nonlocal boundary layer Physics in Greater Kuala Lumpur, Malaysia

NASA Astrophysics Data System (ADS)

Ooi, M. C. G.; Chan, A.; Kumarenthiran, S.; Morris, K. I.; Oozeer, M. Y.; Islam, M. A.; Salleh, S. A.

2018-02-01

The urban boundary layer (UBL) is the internal advection layer of atmosphere above urban region which determines the exchanges of momentum, water and other atmospheric constituents between the urban land surface and the free troposphere. This paper tested the performance of three planetary boundary layer (PBL) physics schemes of Weather Research and Forecast (WRF) software to ensure the appropriate representation of vertical structure of UBL in Greater Kuala Lumpur (GKL). Comparison was conducted on the performance of respective PBL schemes to generate vertical and near-surface weather profile and rainfall. Mellor-Yamada- Janjíc (MYJ) local PBL scheme coupled with Eta MM5 surface layer scheme was found to predict the near-surface temperature and wind profile and mixing height better than the nonlocal schemes during the intermonsoonal period with least influences of the synoptic background weather.

DNA molecules on periodically microstructured lipid membranes: Localization and coil stretching

NASA Astrophysics Data System (ADS)

Hochrein, Marion B.; Leierseder, Judith A.; Golubović, Leonardo; Rädler, Joachim O.

2007-02-01

We explore large scale conformations of DNA molecules adsorbed on curved surfaces. For that purpose, we investigate the behavior of DNA adsorbed on periodically shaped cationic lipid membranes. These unique membrane morphologies are supported on grooved, one-dimensionally periodic microstructured surfaces. Strikingly, we find that these periodically structured membranes are capable to stretch DNA coils. We elucidate this phenomenon in terms of surface curvature dependent potential energy attained by the adsorbed DNA molecules. Due to it, DNA molecules undergo a localization transition causing them to stretch by binding to highly curved sections (edges) of the supported membranes. This effect provides a new venue for controlling conformations of semiflexible polymers such as DNA by employing their interactions with specially designed biocompatible surfaces. We report the first experimental observation of semiflexible polymers unbinding transition in which DNA molecules unbind from one-dimensional manifolds (edges) while remaining bound to two-dimensional manifolds (cationic membranes).

Laser surface treatment of porous ceramic substrate for application in solid oxide fuel cells

NASA Astrophysics Data System (ADS)

Mahmod, D. S. A.; Khan, A. A.; Munot, M. A.; Glandut, N.; Labbe, J. C.

2016-08-01

Laser has offered a large number of benefits for surface treatment of ceramics due to possibility of localized heating, very high heating/cooling rates and possibility of growth of structural configurations only produced under non-equilibrium high temperature conditions. The present work investigates oxidation of porous ZrB2-SiC sintered ceramic substrates through treatment by a 1072 ± 10 nm ytterbium fiber laser. A multi-layer structure is hence produced showing successively oxygen rich distinct layers. The porous bulk beneath these layers remained unaffected as this laser-formed oxide scale and protected the substrate from oxidation. A glassy SiO2 structure thus obtained on the surface of the substrate becomes subject of interest for further research, specifically for its utilization as solid protonic conductor in Solid Oxide Fuel Cells (SOFCs).

A localized interaction surface for voltage-sensing domains on the pore domain of a K+ channel.

PubMed

Li-Smerin, Y; Hackos, D H; Swartz, K J

2000-02-01

Voltage-gated K+ channels contain a central pore domain and four surrounding voltage-sensing domains. How and where changes in the structure of the voltage-sensing domains couple to the pore domain so as to gate ion conduction is not understood. The crystal structure of KcsA, a bacterial K+ channel homologous to the pore domain of voltage-gated K+ channels, provides a starting point for addressing this question. Guided by this structure, we used tryptophan-scanning mutagenesis on the transmembrane shell of the pore domain in the Shaker voltage-gated K+ channel to localize potential protein-protein and protein-lipid interfaces. Some mutants cause only minor changes in gating and when mapped onto the KcsA structure cluster away from the interface between pore domain subunits. In contrast, mutants producing large changes in gating tend to cluster near this interface. These results imply that voltage-sensing domains interact with localized regions near the interface between adjacent pore domain subunits.

Structural health monitoring of plates with surface features using guided ultrasonic waves

NASA Astrophysics Data System (ADS)

Fromme, P.

2009-03-01

Distributed array systems for guided ultrasonic waves offer an efficient way for the long-term monitoring of the structural integrity of large plate-like structures. The measurement concept involving baseline subtraction has been demonstrated under laboratory conditions. For the application to real technical structures it needs to be shown that the methodology works equally well in the presence of structural and surface features. Problems employing this structural health monitoring concept can occur due to the presence of additional changes in the signal reflected at undamaged parts of the structure. The influence of the signal processing parameters and transducer placement on the damage detection and localization accuracy is discussed. The use of permanently attached, distributed sensors for the A0 Lamb wave mode has been investigated. Results are presented using experimental data obtained from laboratory measurements and Finite Element simulated signals for a large steel plate with a welded stiffener.

EXAFS and XANES analysis of oxides at the nanoscale.

PubMed

Kuzmin, Alexei; Chaboy, Jesús

2014-11-01

Worldwide research activity at the nanoscale is triggering the appearance of new, and frequently surprising, materials properties in which the increasing importance of surface and interface effects plays a fundamental role. This opens further possibilities in the development of new multifunctional materials with tuned physical properties that do not arise together at the bulk scale. Unfortunately, the standard methods currently available for solving the atomic structure of bulk crystals fail for nanomaterials due to nanoscale effects (very small crystallite sizes, large surface-to-volume ratio, near-surface relaxation, local lattice distortions etc.). As a consequence, a critical reexamination of the available local-structure characterization methods is needed. This work discusses the real possibilities and limits of X-ray absorption spectroscopy (XAS) analysis at the nanoscale. To this end, the present state of the art for the interpretation of extended X-ray absorption fine structure (EXAFS) is described, including an advanced approach based on the use of classical molecular dynamics and its application to nickel oxide nanoparticles. The limits and possibilities of X-ray absorption near-edge spectroscopy (XANES) to determine several effects associated with the nanocrystalline nature of materials are discussed in connection with the development of ZnO-based dilute magnetic semiconductors (DMSs) and iron oxide nanoparticles.

Seismicity and structure of Akutan and Makushin Volcanoes, Alaska, using joint body and surface wave tomography

DOE PAGES

Syracuse, E. M.; Maceira, M.; Zhang, H.; ...

2015-02-18

Joint inversions of seismic data recover models that simultaneously fit multiple constraints while playing upon the strengths of each data type. Here, we jointly invert 14 years of local earthquake body wave arrival times from the Alaska Volcano Observatory catalog and Rayleigh wave dispersion curves based upon ambient noise measurements for local V p, V s, and hypocentral locations at Akutan and Makushin Volcanoes using a new joint inversion algorithm.The velocity structure and relocated seismicity of both volcanoes are significantly more complex than many other volcanoes studied using similar techniques. Seismicity is distributed among several areas beneath or beyond themore » flanks of both volcanoes, illuminating a variety of volcanic and tectonic features. The velocity structures of the two volcanoes are exemplified by the presence of narrow high-V p features in the near surface, indicating likely current or remnant pathways of magma to the surface. A single broad low-V p region beneath each volcano is slightly offset from each summit and centered at approximately 7 km depth, indicating a potential magma chamber, where magma is stored over longer time periods. Differing recovery capabilities of the Vp and Vs datasets indicate that the results of these types of joint inversions must be interpreted carefully.« less

Dynamic modeling of injection-induced fault reactivation and ground motion and impact on surface structures and human perception

DOE PAGES

Rutqvist, Jonny; Cappa, Frederic; Rinaldi, Antonio P.; ...

2014-12-31

We summarize recent modeling studies of injection-induced fault reactivation, seismicity, and its potential impact on surface structures and nuisance to the local human population. We used coupled multiphase fluid flow and geomechanical numerical modeling, dynamic wave propagation modeling, seismology theories, and empirical vibration criteria from mining and construction industries. We first simulated injection-induced fault reactivation, including dynamic fault slip, seismic source, wave propagation, and ground vibrations. From co-seismic average shear displacement and rupture area, we determined the moment magnitude to about M w = 3 for an injection-induced fault reactivation at a depth of about 1000 m. We then analyzedmore » the ground vibration results in terms of peak ground acceleration (PGA), peak ground velocity (PGV), and frequency content, with comparison to the U.S. Bureau of Mines’ vibration criteria for cosmetic damage to buildings, as well as human-perception vibration limits. For the considered synthetic M w = 3 event, our analysis showed that the short duration, high frequency ground motion may not cause any significant damage to surface structures, and would not cause, in this particular case, upward CO 2 leakage, but would certainly be felt by the local population.« less

Effects of Variable Surface Temperatures on the Dynamics of Convection within Enceladus' Ice Shell

NASA Astrophysics Data System (ADS)

Weller, M. B.; Fuchs, L.; Becker, T. W.; Soderlund, K. M.

2017-12-01

Despite Enceladus' relatively small size, observations reveal it as one of the more geologically active bodies in the solar system. Its surface is heavily deformed, including ridges, grooves, grabens, rifts, and folds that cover a significant fraction of the planet. Perhaps most notably, there is evidence of a hemispheric dichotomy between the south (the South Polar Terrain - SPT), and the remainder of the satellite. While the origin of the SPT has spurred much debate, ranging from oceans and tides to impacts, its existence suggests some form of localization process. Here, we use the mantle convection code CitcomS with temperature-dependent viscosity to address the effects of latitudinally variable surface temperature (due to differences in solar heating) for a range of internal heating rates (as proxy for tidal heating)on the convective vigor and planform within Enceladus' ice shell. Heterogeneous surface temperatures can produce a large, degree-1 upwelling with the other hemisphere fully dominated by a slower, colder downwelling. As internal heating decreases, the degree-1 upwelling forms and localizes, resulting in larger strain rates that arerestricted to 5-20% of the satellite. The remaining 80-95% of the surface remains cold and relatively quiescent, in general agreement with observations of Enceladus and the SPT today. These results show the initial degree-1 structure forms at a polar latitude, the region of greatest radial temperature contrast. This configuration is unstable, however, with the plume structure migrating towards a stable orientation at equatorial latitudes, the region of the highest absolute surface temperature. While an equatorial configuration is currently not witnessed on Enceladus,such a large and persistent dynamic structure could lead to reorientation of the satellite.

Polarity control at interfaces: Quantifying pseudo-solvent effects in nano-confined systems

DOE PAGES

Singappuli-Arachchige, Dilini; Manzano, J. Sebastian; Sherman, Lindy M.; ...

2016-08-02

Surface functionalization controls local environments and induces solvent-like effects at liquid–solid interfaces. We explored structure–property relationships between organic groups bound to pore surfaces of mesoporous silica nanoparticles and Stokes shifts of the adsorbed solvatochromic dye Prodan. Correlating shifts of the dye on the surfaces with its shifts in solvents resulted in a local polarity scale for functionalized pores. The scale was validated by studying the effects of pore polarity on quenching of Nile Red fluorescence and on the vibronic band structure of pyrene. Measurements were done in aqueous suspensions of porous particles, proving that the dielectric properties in the poresmore » are different from the bulk solvent. The precise control of pore polarity was used to enhance the catalytic activity of TEMPO in the aerobic oxidation of furfuryl alcohol in water. Furthermore, an inverse relationship was found between pore polarity and activity of TEMPO in the pores, demonstrating that controlling the local polarity around an active site allows modulating the activity of nanoconfined catalysts.« less

Myosin-II controls cellular branching morphogenesis and migration in 3D by minimizing cell surface curvature

PubMed Central

Elliott, Hunter; Fischer, Robert A.; Myers, Kenneth A.; Desai, Ravi A.; Gao, Lin; Chen, Christopher S.; Adelstein, Robert; Waterman, Clare M.; Danuser, Gaudenz

2014-01-01

In many cases cell function is intimately linked to cell shape control. We utilized endothelial cell branching morphogenesis as a model to understand the role of myosin-II in shape control of invasive cells migrating in 3D collagen gels. We applied principles of differential geometry and mathematical morphology to 3D image sets to parameterize cell branch structure and local cell surface curvature. We find that Rho/ROCK-stimulated myosin-II contractility minimizes cell-scale branching by recognizing and minimizing local cell surface curvature. Utilizing micro-fabrication to constrain cell shape identifies a positive feedback mechanism in which low curvature stabilizes myosin-II cortical association, where it acts to maintain minimal curvature. The feedback between myosin-II regulation by and control of curvature drives cycles of localized cortical myosin-II assembly and disassembly. These cycles in turn mediate alternating phases of directionally biased branch initiation and retraction to guide 3D cell migration. PMID:25621949

Membrane-Surface Anchoring of Charged Diacylglycerol-Lactones Correlates with Biological Activities | Center for Cancer Research

Cancer.gov

The inside cover picture shows the molecular structure of a DAG lactone derivative on top of the inner leaflet of a DMPC bilayer. The confocal microscopy image illustrates DAG-lactone-stimulated membrane localization of PKCδ-ECFP in living cells, while the space-filling model shows the surface of the C1B domain of PKCδ, the target of the lactone.

Magnetic Doppler imaging considering atmospheric structure modifications due to local abundances: a luxury or a necessity?

NASA Astrophysics Data System (ADS)

Kochukhov, O.; Wade, G. A.; Shulyak, D.

2012-04-01

Magnetic Doppler imaging is currently the most powerful method of interpreting high-resolution spectropolarimetric observations of stars. This technique has provided the very first maps of stellar magnetic field topologies reconstructed from time series of full Stokes vector spectra, revealing the presence of small-scale magnetic fields on the surfaces of Ap stars. These studies were recently criticised by Stift et al., who claimed that magnetic inversions are not robust and are seriously undermined by neglecting a feedback on the Stokes line profiles from the local atmospheric structure in the regions of enhanced metal abundance. We show that Stift et al. misinterpreted published magnetic Doppler imaging results and consistently neglected some of the most fundamental principles behind magnetic mapping. Using state-of-the-art opacity sampling model atmosphere and polarized radiative transfer codes, we demonstrate that the variation of atmospheric structure across the surface of a star with chemical spots affects the local continuum intensity but is negligible for the normalized local Stokes profiles except for the rare situation of a very strong line in an extremely Fe-rich atmosphere. For the disc-integrated spectra of an Ap star with extreme abundance variations, we find that the assumption of a mean model atmosphere leads to moderate errors in Stokes I but is negligible for the circular and linear polarization spectra. Employing a new magnetic inversion code, which incorporates the horizontal variation of atmospheric structure induced by chemical spots, we reconstructed new maps of magnetic field and Fe abundance for the bright Ap star α2 CVn. The resulting distribution of chemical spots changes insignificantly compared to the previous modelling based on a single model atmosphere, while the magnetic field geometry does not change at all. This shows that the assertions by Stift et al. are exaggerated as a consequence of unreasonable assumptions and extrapolations, as well as methodological flaws and inconsistencies of their analysis. Our discussion proves that published magnetic inversions based on a mean stellar atmosphere are highly robust and reliable, and that the presence of small-scale magnetic field structures on the surfaces of Ap stars is indeed real. Incorporating horizontal variations of atmospheric structure in Doppler imaging can marginally improve reconstruction of abundance distributions for stars showing very large iron overabundances. But this costly technique is unnecessary for magnetic mapping with high-resolution polarization spectra.

A closer look at the complex hydrophilic/hydrophobic interactions forces at the human hair surface

NASA Astrophysics Data System (ADS)

Baghdadli, N.; Luengo, G. S.; Recherche, L.

2008-03-01

The complex chemical structure of the hair surface is far from being completely understood. Current understanding is based on Rivett's model1 that was proposed to explain the macroscopic hydrophobic nature of the surface of natural hair. In this model covalently-linked fatty acids are chemically grafted to the amorphous protein (keratin) through a thio-ester linkage2,3. Nevertheless, experience like wetting and electrical properties of human hair surface4 shows that the complexity of the hair surface is not fully understand based on this model in literature. Recent studies in our laboratory show for the first time microscopic evidence of the heterogeneous physico-chemical character of the hair surface. By using Chemical Force Microscopy, the presence of hydrophobic and ionic species are detected and localized, before and after a cosmetic treatment (bleaching). Based on force curve analysis the mapping of the local distribution of hydrophilic and hydrophobic groups of hair surface is obtained. A discussion on a more plausible hair model and its implications will be presented based on these new results.

A new look at sunspot formation using theory and observations

NASA Astrophysics Data System (ADS)

Losada, I. R.; Warnecke, J.; Glogowski, K.; Roth, M.; Brandenburg, A.; Kleeorin, N.; Rogachevskii, I.

2017-10-01

Sunspots are of basic interest in the study of the Sun. Their relevance ranges from them being an activity indicator of magnetic fields to being the place where coronal mass ejections and flares erupt. They are therefore also an important ingredient of space weather. Their formation, however, is still an unresolved problem in solar physics. Observations utilize just 2D surface information near the spot, but it is debatable how to infer deep structures and properties from local helioseismology. For a long time, it was believed that flux tubes rising from the bottom of the convection zone are the origin of the bipolar sunspot structure seen on the solar surface. However, this theory has been challenged, in particular recently by new surface observation, helioseismic inversions, and numerical models of convective dynamos. In this article we discuss another theoretical approach to the formation of sunspots: the negative effective magnetic pressure instability. This is a large-scale instability, in which the total (kinetic plus magnetic) turbulent pressure can be suppressed in the presence of a weak large-scale magnetic field, leading to a converging downflow, which eventually concentrates the magnetic field within it. Numerical simulations of forced stratified turbulence have been able to produce strong super-equipartition flux concentrations, similar to sunspots at the solar surface. In this framework, sunspots would only form close to the surface due to the instability constraints on stratification and rotation. Additionally, we present some ideas from local helioseismology, where we plan to use the Hankel analysis to study the pre-emergence phase of a sunspot and to constrain its deep structure and formation mechanism.

Primary acoustic signal structure during free falling drop collision with a water surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chashechkin, Yu. D., E-mail: chakin@ipmnet.ru; Prokhorov, V. E., E-mail: prohorov@ipmnet.ru

2016-04-15

Consistent optical and acoustic techniques have been used to study the structure of hydrodynamic disturbances and acoustic signals generated as a free falling drop penetrates water. The relationship between the structures of hydrodynamic and acoustic perturbations arising as a result of a falling drop contacting with the water surface and subsequent immersion into water is traced. The primary acoustic signal is characterized, in addition to stably reproduced features (steep leading edge followed by long decay with local pressure maxima), by irregular high-frequency packets, which are studied for the first time. Reproducible experimental data are used to recognize constant and variablemore » components of the primary acoustic signal.« less

Atomic Chain Electronics

NASA Technical Reports Server (NTRS)

Yamada, Toshishige; Saini, Subhash (Technical Monitor)

1998-01-01

Adatom chains, precise structures artificially created on an atomically regulated surface, are the smallest possible candidates for future nanoelectronics. Since all the devices are created by combining adatom chains precisely prepared with atomic precision, device characteristics are predictable, and free from deviations due to accidental structural defects. In this atomic dimension, however, an analogy to the current semiconductor devices may not work. For example, Si structures are not always semiconducting. Adatom states do not always localize at the substrate surface when adatoms form chemical bonds to the substrate atoms. Transport properties are often determined for the entire system of the chain and electrodes, and not for chains only. These fundamental issues are discussed, which will be useful for future device considerations.

In-Flight Boundary-Layer Transition on a Large Flat Plate at Supersonic Speeds

NASA Technical Reports Server (NTRS)

Banks, Daniel W.; Fredericks, Michael Alan; Tracy, Richard R.; Matisheck, Jason R.; Vanecek, Neal D.

2012-01-01

A flight experiment was conducted to investigate the pressure distribution, local flow conditions, and boundary-layer transition characteristics on a large flat plate in flight at supersonic speeds up to Mach 2.0. The primary objective of the test was to characterize the local flow field in preparation for future tests of a high Reynolds number natural laminar flow test article. The tests used a F-15B testbed aircraft with a bottom centerline mounted test fixture. A second objective was to determine the boundary-layer transition characteristics on the flat plate and the effectiveness of using a simplified surface coating for future laminar flow flight tests employing infrared thermography. Boundary-layer transition was captured using an onboard infrared imaging system. The infrared imagery was captured in both analog and digital formats. Surface pressures were measured with electronically scanned pressure modules connected to 60 surface-mounted pressure orifices. The local flow field was measured with five 5-hole conical probes mounted near the leading edge of the test fixture. Flow field measurements revealed the local flow characteristics including downwash, sidewash, and local Mach number. Results also indicated that the simplified surface coating did not provide sufficient insulation from the metallic structure, which likely had a substantial effect on boundary-layer transition compared with that of an adiabatic surface. Cold wall conditions were predominant during the acceleration to maximum Mach number, and warm wall conditions were evident during the subsequent deceleration. The infrared imaging system was able to capture shock wave impingement on the surface of the flat plate in addition to indicating laminar-to-turbulent boundary-layer transition.

Element speciation during nuclear glass alteration

NASA Astrophysics Data System (ADS)

Galoisy, L.; Calas, G.; Bergeron, B.; Jollivet, P.; Pelegrin, E.

2011-12-01

Assessing the long-term behavior of nuclear glasses implies the prediction of their long-term performance. An important controlling parameter is their evolution during interaction with water under conditions simulating geological repositories. After briefly recalling the major characteristics of the local and medium-range structure of borosilicate glasses of nuclear interest, we will present some structural features of this evolution. Specific structural tools used to determine the local structure of glass surfaces include synchrotron-radiation x-ray absorption spectroscopy with total electron yield detection. The evolution of the structure of glass surface has been determined at the Zr-, Fe-, Si- and Al-K edges and U-LIII edge. During alteration in near- or under-saturated conditions, some elements such as Fe change coordination, as other elements such as Zr only suffer structural modifications in under-saturated conditions. Uranium exhibits a modification of its speciation from an hexa-coordinated U(VI) in the borosilicate glass to an uranyl group in the gel. These structural modifications may explain the chemical dependence of the initial alteration rate and the transition to the residual regime. They also illustrate the molecular-scale origin of the processes at the origin of the glass-to-gel transformation. Eventually, they explain the provisional trapping of U by the alteration gel: the uranium retention factors in the gel depend on the alteration conditions, and thus on the nature of the resulting gel and on the trapping conditions.

Geological-morphological description of the Lakshmi planum (photomap of the Venusian surface sheet B-4)

NASA Technical Reports Server (NTRS)

Pronin, A. A.

1987-01-01

The Lakshmi Planum and its surrounding area (together comprising a single structure) are described in morphological terms on the basis of Venera 15 and 16 photomap data. Plume ascent from the planetary interior and subsequent horizontal spreading represent the underlying mechanisms behind structural formation: folding and/or imbricating accompany these processes. In effect, the Laksmi structure can be regarded as a local spreading center. Its structural dimensions attest to the role that asthenospheric currents played in its formation.

Quantifying forest vertical structure to determine bird habitat quality in the Greenbelt Corridor, Denton, TX

NASA Astrophysics Data System (ADS)

Matsubayashi, Shiho

This study presents the integration of light detection and range (LiDAR) and hyperspectral remote sensing to create a three-dimensional bird habitat map in the Greenbelt Corridor of the Elm Fork of the Trinity River. This map permits to examine the relationship between forest stand structure, landscape heterogeneity, and bird community composition. A biannual bird census was conducted at this site during the breeding seasons of 2009 and 2010. Census data combined with the three-dimensional map suggest that local breeding bird abundance, community structure, and spatial distribution patterns are highly influenced by vertical heterogeneity of vegetation surface. For local breeding birds, vertical heterogeneity of canopy surface within stands, connectivity to adjacent forest patches, largest forest patch index, and habitat (vegetation) types proved to be the most influential factors to determine bird community assemblages. Results also highlight the critical role of secondary forests to increase functional connectivity of forest patches. Overall, three-dimensional habitat descriptions derived from integrated LiDAR and hyperspectral data serve as a powerful bird conservation tool that shows how the distribution of bird species relates to forest composition and structure at various scales.

Electronic structure of strongly reduced (1 ‾ 1 1) surface of monoclinic HfO2

NASA Astrophysics Data System (ADS)

Cheng, YingXing; Zhu, Linggang; Ying, Yile; Zhou, Jian; Sun, Zhimei

2018-07-01

Material surface is playing an increasingly important role in electronic devices as their size down to nanoscale. Here, by first-principles calculations we studied the surface oxygen-vacancies (Vos) induced electronic-structure variation of HfO2 , in order to explore its potential applications in surface-controlled electronic devices. Firstly, it is found that single Vo tends to segregate onto the surface and attracts each other as they form pairs, making the formation of vacancies-contained functional surface possible. Then extensive Vo-chains whose formation/rupture can represent the high/low conductivity state are constructed. The electronic states induced by the Vos remain localized in the band-gap region for most of the Vo-chains studied here. A transition to a metallic conductance is found in metastable Vo-chain with formation energy increased by 0.25 eV per Vo. Moreover, we highlight the significance of the Hubbard U correction for density functional theory when studying the electronic-structure based conductance in the oxides. By comprehensive calculations, we find a conductivity-stability dilemma of the Vo-chains, providing guideline for understanding and designing the electronic devices based on HfO2 surface.

Ocean Classification of Dynamical Structures Detected by SAR and Spectral Methods

NASA Astrophysics Data System (ADS)

Redondo, J. M.; Martinez-Benjamin, J. J.; Tellez, J. D.; Jorge, J.; Diez, M.; Sekula, E.

2016-08-01

We discuss a taxonomy of different dynamical features in the ocean surface and provide some eddy and front statistics, as well as describing some events detected by several satellites and even with additional cruise observations and measurements, in the North-west Mediterranean Sea area between 1996 and 2012. The structure of the flows are presented using self-similar traces that may be used to parametrize mixing at both limits of the Rossby Deformation Radius scale, RL. Results show the ability to identify different SAR signatures and at the same time provide calibrations for the different local configurations of vortices, spirals, Langmuir cells, oil spills and tensioactive slicks that eventually allow the study of the self-similar structure of the turbulence. Depending on the surface wind and wave level, and also on the fetch. the bathimetry, the spiral parameters and the resolution of vortical features change. Previous descriptions did not include the new wind and buoyancy features. SAR images also show the turbulence structure of the coastal area and the Regions of Fresh Water Influence (ROFI). It is noteworthy tt such complex coastal field-dependent behavior is strongly influenced by stratification and rotation of the turbulence spectrum is observed only in the range smaller than the local Rossby deformation radius, RL. The measures of diffusivity from buoy or tracer experiments are used to calibrate the behavior of different tracers and pollutants, both natural and man-made in the NW Mediterranean Sea. Thanks to different polarization and intensity levels in ASAR satellite imagery, these can be used to distinguish between natural and man-made sea surface features due to their distinct self-similar and fractal as a function of spill and slick parameters, environmental conditions and history of both oil releases and weather conditions. Eddy diffusivity map derived from SAR measurements of the ocean surface, performing a feature spatial correlation of the available images of the region are presented. Both the multi fractal discrimination of the local features and the diffusivity measurements are important to evaluate the state of the environment. The distribution of meso-scale vortices of size, the Rossby deformation scale and other dominant features can be used to distinguish features in the ocean surface. Multi-fractal analysis is then very usefull. The SAR images exhibited a large variation of natural features produced by winds, internal waves, the bathymetric distribution, by convection, rain, etc as all of these produce variations in the sea surface roughness so that the topological changes may be studied and classified. In a similar way bathimetry may be studied with the methodology described here using the coastline and the thalwegs as generators of local vertical vorticity.

Nanostructure-based plasmon-enhanced Raman spectroscopy for surface analysis of materials

NASA Astrophysics Data System (ADS)

Ding, Song-Yuan; Yi, Jun; Li, Jian-Feng; Ren, Bin; Wu, De-Yin; Panneerselvam, Rajapandiyan; Tian, Zhong-Qun

2016-06-01

Since 2000, there has been an explosion of activity in the field of plasmon-enhanced Raman spectroscopy (PERS), including surface-enhanced Raman spectroscopy (SERS), tip-enhanced Raman spectroscopy (TERS) and shell-isolated nanoparticle-enhanced Raman spectroscopy (SHINERS). In this Review, we explore the mechanism of PERS and discuss PERS hotspots — nanoscale regions with a strongly enhanced local electromagnetic field — that allow trace-molecule detection, biomolecule analysis and surface characterization of various materials. In particular, we discuss a new generation of hotspots that are generated from hybrid structures combining PERS-active nanostructures and probe materials, which feature a strong local electromagnetic field on the surface of the probe material. Enhancement of surface Raman signals up to five orders of magnitude can be obtained from materials that are weakly SERS active or SERS inactive. We provide a detailed overview of future research directions in the field of PERS, focusing on new PERS-active nanomaterials and nanostructures and the broad application prospect for materials science and technology.

Donor defects and small polarons on the TiO2(110) surface

NASA Astrophysics Data System (ADS)

Moses, P. G.; Janotti, A.; Franchini, C.; Kresse, G.; Van de Walle, C. G.

2016-05-01

The role of defects in the chemical activity of the rutile TiO2(110) surface remains a rich topic of research, despite the rutile (110) being one of the most studied surfaces of transition-metal oxides. Here, we present results from hybrid functional calculations that reconcile apparently disparate views on the impact of donor defects, such as oxygen vacancies and hydrogen impurities, on the electronic structure of the (110) rutile surface. We find that the bridging oxygen vacancy and adsorbed or substitutional hydrogen are actually shallow donors, which do not induce gap states. The excess electrons from these donor centers tend to localize in the form of small polarons, which are the factual cause of the deep states ˜1 eV below the conduction band, often observed in photoelectron spectroscopy measurements. Our results offer a new framework for understanding the surface electronic structure of TiO2 and related oxides.

ADSORPTION AND DISSOCIATION OF O2 ON Ti3Al (0001) STUDIED BY FIRST-PRINCIPLES

NASA Astrophysics Data System (ADS)

Wei, Li-Jing; Guo, Jian-Xin; Dai, Xiu-Hong; Wang, Ying-Long; Liu, Bao-Ting

2015-05-01

The adsorption and dissociation of oxygen molecule on Ti3Al (0001) surface have been investigated by density functional theory (DFT) with the generalized gradient approximation (GGA). All possible adsorption sites including nine vertical and fifteen parallel sites of O2 are considered on Ti3Al (0001) surface. It is found that all oxygen molecules dissociate except for three vertical adsorption sites after structure optimization. This indicates that oxygen molecules prefer to dissociate on the junction site between Ti and Al atoms. Oxygen atoms coming from dissociation of oxygen molecule tend to occupy the most stable adsorption sites of the Ti3Al (0001) surface. The distance of O-O is related to the surface dissociation distance of Ti3Al (0001) surface. The valence electron localization function (ELF) and projected density of states (DOS) show that the bonds of O-O are breakaway at parallel adsorption end structures.

Spectromicroscopy measurements of surface morphology and band structure of exfoliated graphene

NASA Astrophysics Data System (ADS)

Knox, Kevin; Locatelli, Andrea; Cvetko, Dean; Mentes, Tevfik; Nino, Miguel; Wang, Shancai; Yilmaz, Mehmet; Kim, Philip; Osgood, Richard; Morgante, Alberto

2011-03-01

Monolayer-thick crystals, such as graphene, are an area of intense interest in condensed matter research. ~However, crystal deformations in these 2D systems are known to adversely affect conductivity and increase local chemical reactivity. Additionally, surface roughness in graphene complicates band-mapping and limits resolution in techniques such as angle resolved photoemission spectroscopy (ARPES), the theory of which was developed for atomically flat surfaces. Thus, an understanding of the surface morphology of graphene is essential to making high quality devices and important for interpreting ARPES results. In this talk, we will describe a non-invasive approach to examining the corrugation in exfoliated graphene using a combination of low energy electron microscopy (LEEM) and micro-spot low energy electron diffraction (LEED). We will also describe how such knowledge of surface roughness can be used in the analysis of ARPES data to improve resolution and extract useful information about the band-structure.

Electronic structures of of PuX (X=S, Se, Te)

NASA Astrophysics Data System (ADS)

Maehira, Takahiro; Sakai, Eijiro; Tatetsu, Yasutomi

2013-08-01

We have calculated the energy band structures and the Fermi surfaces of PuS, PuSe, and PuTe by using a self-consistent relativistic linear augmented-plane-wave method with the exchange and correlation potential in the local density approximation. In general, the energy bands near the Fermi level are mainly caused by the hybridization between the Pu 5 f and the monochalcogenide p electrons. The obtained main Fermi surfaces consisted of two hole sheets and one electron sheet, which were constructed from the band having both the Pu 5 f state and the monochalcogenide p state.

Spin-dependent electron scattering at graphene edges on Ni(111).

PubMed

Garcia-Lekue, A; Balashov, T; Olle, M; Ceballos, G; Arnau, A; Gambardella, P; Sanchez-Portal, D; Mugarza, A

2014-02-14

We investigate the scattering of surface electrons by the edges of graphene islands grown on Ni(111). By combining local tunneling spectroscopy and ab initio electronic structure calculations we find that the hybridization between graphene and Ni states results in strongly reflecting graphene edges. Quantum interference patterns formed around the islands reveal a spin-dependent scattering of the Shockley bands of Ni, which we attribute to their distinct coupling to bulk states. Moreover, we find a strong dependence of the scattering amplitude on the atomic structure of the edges, depending on the orbital character and energy of the surface states.

Direct laser writing of microstructures on optically opaque and reflective surfaces

NASA Astrophysics Data System (ADS)

Rekštytė, S.; Jonavičius, T.; Malinauskas, M.

2014-02-01

Direct laser writing (DLW) based on ultra-localized polymerization is an efficient way to produce three-dimensional (3D) micro/nano-structures for diverse applications in science and industry. It is attractive for its flexibility to materialize CAD models out of wide spectrum of materials on the desired substrates. In case of direct laser lithography, photo-crosslinking can be achieved by tightly focusing ultrashort laser pulses to a photo- or thermo-polymers. Selectively exposing material to laser radiation allows creating fully 3D structures with submicrometer spatial resolution. In this paper we present DLW results of hybrid organic-inorganic material SZ2080 on optically opaque and reflective surfaces, such as silicon and various metals (Cr, Ti, Au). Our studies prove that one can precisely fabricate 2D and 3D structures with lower than 1 μm spatial resolution even on glossy or rough surfaces (surface roughness rms 0.068-0.670 μm) using sample translation velocities of up to 1 mm/s. Using femtosecond high pulse repetition rate laser, sample translation velocity can reach over 1 mm/s ensuring repeatable submicrometer structuring resolution.

Crustal structure beneath Namche Barwa, eastern Himalayan syntaxis: New insights from three-dimensional magnetotelluric imaging

NASA Astrophysics Data System (ADS)

Lin, Changhong; Peng, Miao; Tan, Handong; Xu, Zhiqin; Li, Zhong-Hai; Kong, Wenxin; Tong, Tuo; Wang, Mao; Zeng, Weihua

2017-07-01

The eastern terminations of the Himalayan orogeny, named Namche Barwa, are considered a vital natural laboratory in the Tibetan plateau for geodynamics due to its distinctive geological and geomorphological characteristics. Magnetotelluric (MT) data measured at 83 sites around the Namche Barwa are imaged by three-dimensional (3-D) inversion to better reveal the crustal structure of the eastern Himalaya. The results show a complex and heterogeneous electrical structure beneath the Namche Barwa. The electrical conductors distributed in the middle and lower crust around the Namche Barwa provide additional evidence for the "crustal flow" model if they are considered as some parts of the flow in a relatively large-scale region. The near-surface resistivity model beneath the inner part of Namche Barwa conforms with the locations of hot spring and fluid inclusions, the brittle-ductile transition, and the 300°C-400°C isotherm from previous hydrothermal studies. Relatively resistive upper crust (>800 Ωm) is underlain by a more conductive middle to lower crust (<80 Ωm). The electrical characteristics of the thermal structure at shallow depth indicate an accumulation of hydrous melting, a localized conductive steep dipping zone for decompression melting consistent with the "tectonic aneurysm" model for explaining the exhumation mechanism of metamorphic rocks at Namche Barwa. The results also imply that both surface processes and local tectonic responses play a vital role in the evolution of Namche Barwa. An alternative hypothesis that the primary sustained heat source accounts for the local thermal-rheological structure beneath Namche Barwa is also discussed.

Characterization, Localization, Essentiality, and High-Resolution Crystal Structure of Glucosamine 6-Phosphate N-Acetyltransferase from Trypanosoma brucei ▿ ‡ §

PubMed Central

Mariño, Karina; Güther, M. Lucia Sampaio; Wernimont, Amy K.; Qiu, Wei; Hui, Raymond; Ferguson, Michael A. J.

2011-01-01

A gene predicted to encode Trypanosoma brucei glucosamine 6-phosphate N-acetyltransferase (TbGNA1; EC 2.3.1.4) was cloned and expressed in Escherichia coli. The recombinant protein was enzymatically active, and its high-resolution crystal structure was obtained at 1.86 Å. Endogenous TbGNA1 protein was localized to the peroxisome-like microbody, the glycosome. A bloodstream-form T. brucei GNA1 conditional null mutant was constructed and shown to be unable to sustain growth in vitro under nonpermissive conditions, demonstrating that there are no metabolic or nutritional routes to UDP-GlcNAc other than via GlcNAc-6-phosphate. Analysis of the protein glycosylation phenotype of the TbGNA1 mutant under nonpermissive conditions revealed that poly-N-acetyllactosamine structures were greatly reduced in the parasite and that the glycosylation profile of the principal parasite surface coat component, the variant surface glycoprotein (VSG), was modified. The significance of results and the potential of TbGNA1 as a novel drug target for African sleeping sickness are discussed. PMID:21531872

Understanding local degradation of cycled Ni-rich cathode materials at high operating temperature for Li-ion batteries

NASA Astrophysics Data System (ADS)

Hwang, Sooyeon; Kim, Dong Hyun; Chung, Kyung Yoon; Chang, Wonyoung

2014-09-01

We utilize transmission electron microscopy in conjunction with electron energy loss spectroscopy to investigate local degradation that occurs in LixNi0.8Co0.15Al0.05O2 cathode materials (NCA) after 30 cycles with cutoff voltages of 4.3 V and 4.8 V at 55 °C. NCA has a homogeneous crystallographic structure before electrochemical reactions; however, we observed that 30 cycles of charge/discharge reactions induced inhomogeneity in the crystallographic and electronic structures and also introduced porosity particularly at surface area. These changes were more noticeable in samples cycled with higher cutoff voltage of 4.8 V. Effect of operating temperature was further examined by comparing electronic structures of oxygen of the NCA particles cycled at both room temperature and 55 °C. The working temperature has a greater impact on the NCA cathode materials at a cutoff voltage of 4.3 V that is the practical the upper limit voltage in most applications, while a cutoff voltage of 4.8 V is high enough to cause surface degradation even at room temperature.

Structure and Electronic Properties of Interface-Confined Oxide Nanostructures

DOE PAGES

Liu, Yun; Ning, Yanxiao; Yu, Liang; ...

2017-09-16

The controlled fabrication of nanostructures has often made use of a substrate template to mediate and control the growth kinetics. Electronic substrate-mediated interactions have been demonstrated to guide the assembly of organic molecules or the nucleation of metal atoms but usually at cryogenic temperatures, where the diffusion has been limited. Combining STM, STS, and DFT studies, we report that the strong electronic interaction between transition metals and oxides could indeed govern the growth of low-dimensional oxide nanostructures. As a demonstration, a series of FeO triangles, which are of the same structure and electronic properties but with different sizes (side lengthmore » >3 nm), are synthesized on Pt(111). The strong interfacial interaction confines the growth of FeO nanostructures, leading to a discrete size distribution and a uniform step structure. Given the same interfacial configuration, as-grown FeO nanostructures not only expose identical edge/surface structure but also exhibit the same electronic properties, as manifested by the local density of states and local work functions. We expect the interfacial confinement effect can be generally applied to control the growth of oxide nanostructures on transition metal surfaces. These oxide nanostructures of the same structure and electronic properties are excellent models for studies of nanoscale effects and applications.« less

Structure and Electronic Properties of Interface-Confined Oxide Nanostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yun; Ning, Yanxiao; Yu, Liang

The controlled fabrication of nanostructures has often made use of a substrate template to mediate and control the growth kinetics. Electronic substrate-mediated interactions have been demonstrated to guide the assembly of organic molecules or the nucleation of metal atoms but usually at cryogenic temperatures, where the diffusion has been limited. Combining STM, STS, and DFT studies, we report that the strong electronic interaction between transition metals and oxides could indeed govern the growth of low-dimensional oxide nanostructures. As a demonstration, a series of FeO triangles, which are of the same structure and electronic properties but with different sizes (side lengthmore » >3 nm), are synthesized on Pt(111). The strong interfacial interaction confines the growth of FeO nanostructures, leading to a discrete size distribution and a uniform step structure. Given the same interfacial configuration, as-grown FeO nanostructures not only expose identical edge/surface structure but also exhibit the same electronic properties, as manifested by the local density of states and local work functions. We expect the interfacial confinement effect can be generally applied to control the growth of oxide nanostructures on transition metal surfaces. These oxide nanostructures of the same structure and electronic properties are excellent models for studies of nanoscale effects and applications.« less

Molecular adsorption and multilayer growth of pentacene on Cu(100):Layer structure and energetics

NASA Astrophysics Data System (ADS)

Satta, M.; Iacobucci, S.; Larciprete, R.

2007-04-01

We used the partial charge tight binding method to perform a full structure optimization to determine equilibrium adsorption geometries, energetics, and local charge redistribution for molecular adsorption and multilayer growth of pentacene on Cu(100). We found that single molecule adsorption induces only a localized perturbation of the metal lattice which is limited to the topmost layers. At saturation coverage four stable topologies (Brick, Wave, Lines and Zigzag) were identified, all based on pentacene molecules lying flat on the metal surface and with the central phenyl ring adsorbed in top position. Only two (Brick and Wave) out of the four structures are able to sustain multilayer growth. In both cases, assembling beyond the second layer corresponds to a transition from the flat to a tilted geometry, in which the pentacenes adopt a face-plane-face arrangement leading to a herringbone structure. The energetics of the different structure are reported as a function of the molecular number density of the pentacene multilayer by calculating cohesive, stress, and electrostatic energies. The dominant tilted molecular orientation in the pentacene multilayer is in agreement with the average tilt angle of 65° between the molecular plane and the Cu surface derived by near edge x-ray absorption spectroscopy of a four monolayer pentacene film deposited on Cu(100).

Predicting the structure of screw dislocations in nanoporous materials

NASA Astrophysics Data System (ADS)

Walker, Andrew M.; Slater, Ben; Gale, Julian D.; Wright, Kate

2004-10-01

Extended microscale crystal defects, including dislocations and stacking faults, can radically alter the properties of technologically important materials. Determining the atomic structure and the influence of defects on properties remains a major experimental and computational challenge. Using a newly developed simulation technique, the structure of the 1/2a <100> screw dislocation in nanoporous zeolite A has been modelled. The predicted channel structure has a spiral form that resembles a nanoscale corkscrew. Our findings suggest that the dislocation will enhance the transport of molecules from the surface to the interior of the crystal while retarding transport parallel to the surface. Crucially, the dislocation creates an activated, locally chiral environment that may have enantioselective applications. These predictions highlight the influence that microscale defects have on the properties of structurally complex materials, in addition to their pivotal role in crystal growth.

Semiautomatic approaches to account for 3-D distortion of the electric field from local, near-surface structures in 3-D resistivity inversions of 3-D regional magnetotelluric data

USGS Publications Warehouse

Rodriguez, Brian D.

2017-03-31

This report summarizes the results of three-dimensional (3-D) resistivity inversion simulations that were performed to account for local 3-D distortion of the electric field in the presence of 3-D regional structure, without any a priori information on the actual 3-D distribution of the known subsurface geology. The methodology used a 3-D geologic model to create a 3-D resistivity forward (“known”) model that depicted the subsurface resistivity structure expected for the input geologic configuration. The calculated magnetotelluric response of the modeled resistivity structure was assumed to represent observed magnetotelluric data and was subsequently used as input into a 3-D resistivity inverse model that used an iterative 3-D algorithm to estimate 3-D distortions without any a priori geologic information. A publicly available inversion code, WSINV3DMT, was used for all of the simulated inversions, initially using the default parameters, and subsequently using adjusted inversion parameters. A semiautomatic approach of accounting for the static shift using various selections of the highest frequencies and initial models was also tested. The resulting 3-D resistivity inversion simulation was compared to the “known” model and the results evaluated. The inversion approach that produced the lowest misfit to the various local 3-D distortions was an inversion that employed an initial model volume resistivity that was nearest to the maximum resistivities in the near-surface layer.

Model-based correction for local stress-induced overlay errors

NASA Astrophysics Data System (ADS)

Stobert, Ian; Krishnamurthy, Subramanian; Shi, Hongbo; Stiffler, Scott

2018-03-01

Manufacturing embedded DRAM deep trench capacitors can involve etching very deep holes into silicon wafers1. Due to various design constraints, these holes may not be uniformly distributed across the wafer surface. Some wafer processing steps for these trenches results in stress effects which can distort the silicon wafer in a manner that creates localized alignment issues between the trenches and the structures built above them on the wafer. In this paper, we describe a method to model these localized silicon distortions for complex layouts involving billions of deep trench structures. We describe wafer metrology techniques and data which have been used to verify the stress distortion model accuracy. We also provide a description of how this kind of model can be used to manipulate the polygons in the mask tape out flow to compensate for predicted localized misalignments between design shapes from a deep trench mask and subsequent masks.

Impact of trace metals on the water structure at the calcite surface

NASA Astrophysics Data System (ADS)

Wolthers, Mariette; Di Tommaso, Devis; De Leeuw, Nora

2014-05-01

Carbonate minerals play an important role in regulating the chemistry of aquatic environments, including the oceans, aquifers, hydrothermal systems, soils and sediments. Through mineral surface processes such as dissolution, precipitation and sorption, carbonate minerals affect the biogeochemical cycles of not only the constituent elements of carbonates, such as Ca, Mg, Fe and C, but also H, P and trace elements. Surface charging of the calcite mineral-water interface, and its reactivity towards foreign ions can be quantified using a surface structural model that includes, among others, the water structure at the interface (i.e. hydrogen bridging) [1,2] in accordance with the CD-MUSIC formalism [3]. Here we will show the impact of foreign metals such as Mg and Sr on the water structure around different surface sites present in etch pits and on growth terraces at the calcite (10-14) surface. We have performed Molecular Dynamics simulations of metal-doped calcite surfaces, using different interatomic water potentials. Results show that the local environment around the structurally distinct sites differs depending on metal presence, suggesting that metal substitutions in calcite affect its reactivity. The information obtained in this study will help in improving existing macroscopic surface model for the reactivity of calcite [2] and give more general insight in mineral surface reactivity in relation to crystal composition. [1] Wolthers, Charlet, & Van Cappellen (2008). Am. J. Sci., 308, 905-941. [2] Wolthers, Di Tommaso, Du, & de Leeuw (2012). Phys. Chem. Chem. Phys. 14, 15145-15157. [3] Hiemstra and Van Riemsdijk (1996) J. Colloid Interf. Sci. 179, 488-508.

Generalized effective-mass theory of subsurface scanning tunneling microscopy: Application to cleaved quantum dots

NASA Astrophysics Data System (ADS)

Roy, M.; Maksym, P. A.; Bruls, D.; Offermans, P.; Koenraad, P. M.

2010-11-01

An effective-mass theory of subsurface scanning tunneling microscopy (STM) is developed. Subsurface structures such as quantum dots embedded into a semiconductor slab are considered. States localized around subsurface structures match on to a tail that decays into the vacuum above the surface. It is shown that the lateral variation in this tail may be found from a surface envelope function provided that the effects of the slab surfaces and the subsurface structure decouple approximately. The surface envelope function is given by a weighted integral of a bulk envelope function that satisfies boundary conditions appropriate to the slab. The weight function decays into the slab inversely with distance and this slow decay explains the subsurface sensitivity of STM. These results enable STM images to be computed simply and economically from the bulk envelope function. The method is used to compute wave-function images of cleaved quantum dots and the computed images agree very well with experiment.

Multichannel analysis of the surface waves of earth materials in some parts of Lagos State, Nigeria

NASA Astrophysics Data System (ADS)

Adegbola, R. B.; Oyedele, K. F.; Adeoti, L.; Adeloye, A. B.

2016-09-01

We present a method that utilizes multichannel analysis of surface waves (MASW), which was used to measure shear wave velocities, with a view to establishing the probable causes of road failure, subsidence and weakening of structures in some local government areas in Lagos, Nigeria. MASW data were acquired using a 24-channel seismograph. The acquired data were processed and transformed into a two-dimensional (2-D) structure reflective of the depth and surface wave velocity distribution within a depth of 0-15 m beneath the surface using SURFSEIS software. The shear wave velocity data were compared with other geophysical/ borehole data that were acquired along the same profile. The comparison and correlation illustrate the accuracy and consistency of MASW-derived shear wave velocity profiles. Rigidity modulus and N-value were also generated. The study showed that the low velocity/ very low velocity data are reflective of organic clay/ peat materials and thus likely responsible for the failure, subsidence and weakening of structures within the study areas.

Local Conformational Stability of HIV-1 gp120 in Unliganded and CD4-Bound States as Defined by Amide Hydrogen/Deuterium Exchange▿ †

PubMed Central

Kong, Leopold; Huang, Chih-chin; Coales, Stephen J.; Molnar, Kathleen S.; Skinner, Jeff; Hamuro, Yoshitomo; Kwong, Peter D.

2010-01-01

The binding reaction of the HIV-1 gp120 envelope glycoprotein to the CD4 receptor involves exceptional changes in enthalpy and entropy. Crystal structures of gp120 in unliganded and various ligand-bound states, meanwhile, reveal an inner domain able to fold into diverse conformations, a structurally invariant outer domain, and, in the CD4-bound state, a bridging sheet minidomain. These studies, however, provide only hints as to the flexibility of each state. Here we use amide hydrogen/deuterium exchange coupled to mass spectrometry to provide quantifications of local conformational stability for HIV-1 gp120 in unliganded and CD4-bound states. On average, unliganded core gp120 displayed >10,000-fold slower exchange of backbone-amide hydrogens than a theoretically unstructured protein of the same composition, with binding by CD4 reducing the rate of gp120 amide exchange a further 10-fold. For the structurally constant CD4, alterations in exchange correlated well with alterations in binding surface (P value = 0.0004). For the structurally variable gp120, however, reductions in flexibility extended outside the binding surface, and regions of expected high structural diversity (inner domain/bridging sheet) displayed roughly 20-fold more rapid exchange in the unliganded state than regions of low diversity (outer domain). Thus, despite an extraordinary reduction in entropy, neither unliganded gp120 nor free CD4 was substantially unstructured, suggesting that most of the diverse conformations that make up the gp120 unliganded state are reasonably ordered. The results provide a framework for understanding how local conformational stability influences entropic change, conformational diversity, and structural rearrangements in the gp120-CD4 binding reaction. PMID:20660185

Bed Surface Adjustments to Spatially Variable Flow in Low Relative Submergence Regimes

NASA Astrophysics Data System (ADS)

Monsalve, A.; Yager, E. M.

2017-11-01

In mountainous rivers, large relatively immobile grains partly control the local and reach-averaged flow hydraulics and sediment fluxes. When the flow depth is similar to the size of these grains (low relative submergence), heterogeneous flow structures and plunging flow cause spatial distributions of bed surface elevations, textures, and sedimentation rates. To explore how the bed surface responds to these flow variations we conducted a set of experiments in which we varied the relative submergence of staggered hemispheres (simulated large boulders) between runs. All experiments had the same average sediment transport capacity, upstream sediment supply, and initial bed thickness and grain size distribution. We combined our laboratory measurements with a 3-D flow model to obtain the detailed flow structure around the hemispheres. The local bed shear stress field displayed substantial variability and controlled the bed load transport rates and direction in which sediment moved. The divergence in bed shear stress caused by the hemispheres promoted size-selective bed load deposition, which formed patches of coarse sediment upstream of the hemisphere. Sediment deposition caused a decrease in local bed shear stress, which combined with the coarser grain size, enhanced the stability of this patch. The region downstream of the hemispheres was largely controlled by a recirculation zone and had little to no change in grain size, bed elevation, and bed shear stress. The formation, development, and stability of sediment patches in mountain streams is controlled by the bed shear stress divergence and magnitude and direction of the local bed shear stress field.

Tailoring Dirac Fermions in Molecular Graphene

NASA Astrophysics Data System (ADS)

Gomes, Kenjiro K.; Mar, Warren; Ko, Wonhee; Camp, Charlie D.; Rastawicki, Dominik K.; Guinea, Francisco; Manoharan, Hari C.

2012-02-01

The dynamics of electrons in solids is tied to the band structure created by a periodic atomic potential. The design of artificial lattices, assembled through atomic manipulation, opens the door to engineer electronic band structure and to create novel quantum states. We present scanning tunneling spectroscopic measurements of a nanoassembled honeycomb lattice displaying a Dirac fermion band structure. The artificial lattice is created by atomic manipulation of single CO molecules with the scanning tunneling microscope on the surface of Cu(111). The periodic potential generated by the assembled CO molecules reshapes the band structure of the two-dimensional electron gas, present as a surface state of Cu(111), into a ``molecular graphene'' system. We create local defects in the lattice to observe the quasiparticle interference patterns that unveil the underlying band structure. We present direct comparison between the tunneling data, first-principles calculations of the band structure, and tight-binding models.

Sample-Based Surface Coloring

PubMed Central

Bürger, Kai; Krüger, Jens; Westermann, Rüdiger

2011-01-01

In this paper, we present a sample-based approach for surface coloring, which is independent of the original surface resolution and representation. To achieve this, we introduce the Orthogonal Fragment Buffer (OFB)—an extension of the Layered Depth Cube—as a high-resolution view-independent surface representation. The OFB is a data structure that stores surface samples at a nearly uniform distribution over the surface, and it is specifically designed to support efficient random read/write access to these samples. The data access operations have a complexity that is logarithmic in the depth complexity of the surface. Thus, compared to data access operations in tree data structures like octrees, data-dependent memory access patterns are greatly reduced. Due to the particular sampling strategy that is employed to generate an OFB, it also maintains sample coherence, and thus, exhibits very good spatial access locality. Therefore, OFB-based surface coloring performs significantly faster than sample-based approaches using tree structures. In addition, since in an OFB, the surface samples are internally stored in uniform 2D grids, OFB-based surface coloring can efficiently be realized on the GPU to enable interactive coloring of high-resolution surfaces. On the OFB, we introduce novel algorithms for color painting using volumetric and surface-aligned brushes, and we present new approaches for particle-based color advection along surfaces in real time. Due to the intermediate surface representation we choose, our method can be used to color polygonal surfaces as well as any other type of surface that can be sampled. PMID:20616392

Ground penetrating radar imaging of cap rock, caliche and carbonate strata

USGS Publications Warehouse

Kruse, S.E.; Schneider, J.C.; Campagna, D.J.; Inman, J.A.; Hickey, T.D.

2000-01-01

Field experiments show ground penetrating radar (GPR) can be used to image shallow carbonate stratigraphy effectively in a variety of settings. In south Florida, the position and structure of cap rock cover on limestone can be an important control on surface water flow and vegetation, but larger scale outcrops (tens of meters) of cap rock are sparse. GPR mapping through south Florida prairie, cypress swamp and hardwood hammock resolves variations in thickness and structure of cap rock to ~3 m and holds the potential to test theories for cap rock-vegetation relationships. In other settings, carbonate strata are mapped to test models for the formation of local structural anomalies. A test of GPR imaging capabilities on an arid caliche (calcrete) horizon in southeastern Nevada shows depth penetration to ~2 m with resolution of the base of caliche. GPR profiling also succeeds in resolving more deeply buried (~5 m) limestone discontinuity surfaces that record subaerial exposure in south Florida. (C) 2000 Elsevier Science B.V. All rights reserved.Field experiments show ground penetrating radar (GPR) can be used to image shallow carbonate stratigraphy effectively in a variety of settings. In south Florida, the position and structure of cap rock cover on limestone can be an important control on surface water flow and vegetation, but larger scale outcrops (tens of meters) of cap rock are sparse. GPR mapping through south Florida prairie, cypress swamp and hardwood hammock resolves variations in thickness and structure of cap rock to approx. 3 m and holds the potential to test theories for cap rock-vegetation relationships. In other settings, carbonate strata are mapped to test models for the formation of local structural anomalies. A test of GPR imaging capabilities on an arid caliche (calcrete) horizon in southeastern Nevada shows depth penetration to approx. 2 m with resolution of the base of caliche. GPR profiling also succeeds in resolving more deeply buried (approx. 5 m) limestone discontinuity surfaces that record subaerial exposure in south Florida.

Radiative energy transfer from MoS2 excitons to surface plasmons

NASA Astrophysics Data System (ADS)

Kang, Yimin; Li, Bowen; Fang, Zheyu

2017-12-01

In this work, we demonstrated the energy transfer process from few-layer MoS2 to gold dimer arrays via ultrafast pump-probe spectroscopy. With the overlap between the MoS2 exciton and the designed plasmon dipolar modes in the frequency domain, the exciton energy can be radiatively transferred to plasmonic structures, excited the localized surface plasmon resonance, and then enhanced the oscillation of coherent acoustic phonons. Power-dependent differential reflection signals and an analytical model based on the rate equation of exciton density were carried out to quantitatively study the energy transfer process. Our finding explores the energy flow between MoS2 excitons and surface plasmons, and can be contributed to the design of exciton-plasmon structures utilizing ultrathin materials.

Friend or foe: exploiting sensor failures for transparent object localization and classification

NASA Astrophysics Data System (ADS)

Seib, Viktor; Barthen, Andreas; Marohn, Philipp; Paulus, Dietrich

2017-02-01

In this work we address the problem of detecting and recognizing transparent objects using depth images from an RGB-D camera. Using this type of sensor usually prohibits the localization of transparent objects since the structured light pattern of these cameras is not reflected by transparent surfaces. Instead, transparent surfaces often appear as undefined values in the resulting images. However, these erroneous sensor readings form characteristic patterns that we exploit in the presented approach. The sensor data is fed into a deep convolutional neural network that is trained to classify and localize drinking glasses. We evaluate our approach with four different types of transparent objects. To our best knowledge, no datasets offering depth images of transparent objects exist so far. With this work we aim at closing this gap by providing our data to the public.

Localized Spoof Surface Plasmons based on Closed Subwavelength High Contrast Gratings: Concept and Microwave-Regime Realizations

NASA Astrophysics Data System (ADS)

Li, Zhuo; Xu, Bingzheng; Liu, Liangliang; Xu, Jia; Chen, Chen; Gu, Changqing; Zhou, Yongjin

2016-06-01

In this work, we report the existence of spoof localized surface plasmons (spoof-LSPs) arising with closed high contrast gratings (HCGs) at deep subwavelength scales, another platform for field localization at microwave frequencies. The HCGs are in the form of a periodic array of radial dielectric blocks with high permittivity around a metal core supporting spoof-LSPs of transverse magnetic (TM) form. Simulation results validate the phenomenon and a metamaterial approach is also given to capture all the resonant features of this kind of spoof-LSPs. In addition, experimental verification of the existence of spoof-LSPs supported by a three dimensional (3D) HCGs resonance structure in the microwave regime is presented. This work expands the original spoof-LSPs theory and opens up a new avenue for obtaining resonance devices in the microwave frequencies.

Two-Photon Vibrational Spectroscopy using local optical fields of gold and silver nanostructures

NASA Astrophysics Data System (ADS)

Kneipp, Katrin; Kneipp, Janina; Kneipp, Harald

2007-03-01

Spectroscopic effects can be strongly affected when they take place in the immediate vicinity of metal nanostructures due to coupling to surface plasmons. We introduce a new approach that suggests highly efficient two-photon labels as well as two-photon vibrational spectroscopy for non-destructive chemical probing. The underlying spectroscopic effect is the incoherent inelastic scattering of two photons on the vibrational quantum states performed in the enhanced local optical fields of gold nanoparticles, surface enhanced hyper Raman scattering (SEHRS). We infer effective two-photon cross sections for SEHRS on the order of 10^5 GM, similar or higher than the best known cross sections for two-photon fluorescence. SEHRS combines the advantages of two-photon spectroscopy with the structural information of vibrational spectroscopy, and the high sensitivity and nanometer-scale local confinement of plasmonics-based spectroscopy.

Electron band structure of the high pressure cubic phase of AlH3

NASA Astrophysics Data System (ADS)

Shi, Hongliang; Zarifi, Niliffar; Yim, Wai-Leung; Tse, J. S.

2012-07-01

The electronic band structure of the cubic Pm3n phase of AlH3 stable above 100 GPa is examined with semi-local, Tran-Blaha modified Becke-Johnson local density approximation (TB-mBJLDA), screened hybrid density functionals and GW methods. The shift of the conduction band to higher energy with increasing pressure is predicted by all methods. However, there are significant differences in detail band structure. In the pressure range from 90 to160 GPa, semi-local, hybrid functional and TB-mBJLDA calculations predicted that AlH3 is a poor metal. In comparison, GW calculations show a gap opening at 160 GPa and AlH3 becomes a small gap semi-conductor. From the trends of the calculated band shifts, it can be concluded that the favourable conditions leading to the nesting of Fermi surfaces predicted by semi-local calculation have disappeared if the exchange term is included. The results highlight the importance of the correction to the exchange energy on the band structure of hydrogen dominant dense metal hydrides at high pressure hydrides and may help to rationalize the absence of superconductivity in AlH3 from experimental measurements.

Theoretical reconsideration of antiferromagnetic Fermi surfaces in URu2Su2

NASA Astrophysics Data System (ADS)

Yamagami, Hiroshi

2011-01-01

In an itinerant 5f-band model, the antiferromagnetic (AFM) Fermi surfaces of URu2Si2 are reconsidered using a relativistic LAPW method within a local spin-density approximation, especially taking into account the lattice parameters dependent on pressures. The reduction of the z-coordinate of the Si sites results in the effect of flattening the Ru-Si layers of URu2Si2 crystal structure, thus weakening a hybridization/mixing between the U-5f and Ru-4d states in the band structure. Consequently the 5f bands around the Fermi level are more flat in the dispersion with decreasing the z-coordinate, thus producing three closed Fermi surfaces like "curing-stone", "rugby-ball " and "ball". The origins of de Haas-van Alphen branches can be qualitatively interpreted from the obtained AFM Fermi surfaces.

Low damage electrical modification of 4H-SiC via ultrafast laser irradiation

NASA Astrophysics Data System (ADS)

Ahn, Minhyung; Cahyadi, Rico; Wendorf, Joseph; Bowen, Willie; Torralva, Ben; Yalisove, Steven; Phillips, Jamie

2018-04-01

The electrical properties of 4H-SiC under ultrafast laser irradiation in the low fluence regime (<0.50 J/cm2) are presented. The appearance of high spatial frequency laser induced periodic surface structures is observed at a fluence near 0.25 J/cm2 and above, with variability in environments like in air, nitrogen, and a vacuum. In addition to the formation of periodic surface structures, ultrafast laser irradiation results in possible surface oxidation and amorphization of the material. Lateral conductance exhibits orders of magnitude increase, which is attributed to either surface conduction or modification of electrical contact properties, depending on the initial material conductivity. Schottky barrier formation on ultrafast laser irradiated 4H-SiC shows an increase in the barrier height, an increase in the ideality factor, and sub-bandgap photovoltaic responses, suggesting the formation of photo-active point defects. The results suggest that the ultrafast laser irradiation technique provides a means of engineering spatially localized structural and electronic modification of wide bandgap materials such as 4H-SiC with relatively low surface damage via low temperature processing.

Surface plasmon effects in the absorption enhancements of amorphous silicon solar cells with periodical metal nanowall and nanopillar structures.

PubMed

Lin, Hung-Yu; Kuo, Yang; Liao, Cheng-Yuan; Yang, C C; Kiang, Yean-Woei

2012-01-02

The authors numerically investigate the absorption enhancement of an amorphous Si solar cell, in which a periodical one-dimensional nanowall or two-dimensional nanopillar structure of the Ag back-reflector is fabricated such that a dome-shaped grating geometry is formed after Si deposition and indium-tin-oxide coating. In this investigation, the effects of surface plasmon (SP) interaction in such a metal nanostructure are of major concern. Absorption enhancement in most of the solar spectral range of significant amorphous Si absorption (320-800 nm) is observed in a grating solar cell. In the short-wavelength range of high amorphous Si absorption, the weakly wavelength-dependent absorption enhancement is mainly caused by the broadband anti-reflection effect, which is produced through the surface nano-grating structures. In the long-wavelength range of diminishing amorphous Si absorption, the highly wavelength-sensitive absorption enhancement is mainly caused by Fabry-Perot resonance and SP interaction. The SP interaction includes the contributions of surface plasmon polariton and localized surface plasmon.

Ultra-structural hair alterations in Friedreich's ataxia: A scanning electron microscopic investigation.

PubMed

Turkmenoglu, F Pinar; Kasirga, U Baran; Celik, H Hamdi

2015-08-01

Friedreich's ataxia (FRDA) is an autosomal recessive inherited disorder involving progressive damage to the central and peripheral nervous systems and cardiomyopathy. FRDA is caused by the silencing of the FXN gene and reduced levels of the encoded protein, frataxin. Frataxin is a mitochondrial protein that functions primarily in iron-sulfur cluster synthesis. Skin disorders including hair abnormalities have previously been reported in patients with mitochondrial disorders. However, to our knowledge, ultra-structural hair alterations in FRDA were not demonstrated. The purpose of this study was to determine ultra-structural alterations in the hairs of FRDA patients as well as carriers. Hair specimen from four patients, who are in different stages of the disease, and two carriers were examined by scanning electron microscope. Thin and weak hair follicles with absence of homogeneities on the cuticular surface, local damages of the cuticular layer, cuticular fractures were detected in both carriers and patients, but these alterations were much more prominent in the hair follicles of patients. In addition, erosions on the surface of the cuticle and local deep cavities just under the cuticular level were observed only in patients. Indistinct cuticular pattern, pores on the cuticular surface, and presence of concavities on the hair follicle were also detected in patients in later stages of the disease. According to our results, progression of the disease increased the alterations on hair structure. We suggest that ultra-structural alterations observed in hair samples might be due to oxidative stress caused by deficient frataxin expression in mitochondria. © 2015 Wiley Periodicals, Inc.

Density Functional Theory Calculations of the Dissociation of H[2] on (100) 2H-MoS[2] Surfaces: A Key Step in the Hydroprocessing of Crude Oil

ERIC Educational Resources Information Center

Todorova, Teodora; Alexiev, Valentin; Weber, Thomas

2006-01-01

Hydrogen activation on the (100) surface of MoS[2] structures was investigated by means of density functional theory calculations. Linear and quadratic synchronous transit methods with a conjugate gradient refinement of the saddle point were used to localize transition states. The calculations include heterolytic and homolytic dissociation of…

Absolute Molecular Orientation of Isopropanol at Ceria (100) Surfaces: Insight into Catalytic Selectivity from the Interfacial Structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doughty, Benjamin; Goverapet Srinivasan, Sriram; Bryantsev, Vyacheslav S.

The initial mechanistic steps underlying heterogeneous chemical catalysis can be described in a framework where the composition, structure, and orientation of molecules adsorbed to reactive interfaces are known. However, extracting this vital information is the limiting step in most cases due in part to challenges in probing the interfacial monolayer with enough chemical specificity to characterize the surface molecular constituents. These challenges are exacerbated at complex or spatially heterogeneous interfaces where competing processes and a distribution of local environments can uniquely drive chemistry. To address these limitations, this work presents a distinctive combination of materials synthesis, surface specific optical experiments,more » and theory to probe and understand molecular structure at catalytic interfaces. Specifically, isopropanol was adsorbed to surfaces of the model CeO 2 catalyst that were synthesized with only the (100) facet exposed. Vibrational sum-frequency generation was used to probe the molecular monolayer, and with the guidance of density functional theory calculations, was used to extract the structure and absolute molecular orientation of isopropanol at the CeO 2 (100) surface. Our results show that isopropanol is readily deprotonated at the surface, and through the measured absolute molecular orientation of isopropanol, we obtain new insight into the selectivity of the (100) surface to form propylene. Our findings reveal key insight into the chemical and physical phenomena taking place at pristine interfaces thereby pointing to intuitive structural arguments to describe catalytic selectivity in more complex systems.« less

Absolute Molecular Orientation of Isopropanol at Ceria (100) Surfaces: Insight into Catalytic Selectivity from the Interfacial Structure

DOE PAGES

Doughty, Benjamin; Goverapet Srinivasan, Sriram; Bryantsev, Vyacheslav S.; ...

2017-06-12

The initial mechanistic steps underlying heterogeneous chemical catalysis can be described in a framework where the composition, structure, and orientation of molecules adsorbed to reactive interfaces are known. However, extracting this vital information is the limiting step in most cases due in part to challenges in probing the interfacial monolayer with enough chemical specificity to characterize the surface molecular constituents. These challenges are exacerbated at complex or spatially heterogeneous interfaces where competing processes and a distribution of local environments can uniquely drive chemistry. To address these limitations, this work presents a distinctive combination of materials synthesis, surface specific optical experiments,more » and theory to probe and understand molecular structure at catalytic interfaces. Specifically, isopropanol was adsorbed to surfaces of the model CeO 2 catalyst that were synthesized with only the (100) facet exposed. Vibrational sum-frequency generation was used to probe the molecular monolayer, and with the guidance of density functional theory calculations, was used to extract the structure and absolute molecular orientation of isopropanol at the CeO 2 (100) surface. Our results show that isopropanol is readily deprotonated at the surface, and through the measured absolute molecular orientation of isopropanol, we obtain new insight into the selectivity of the (100) surface to form propylene. Our findings reveal key insight into the chemical and physical phenomena taking place at pristine interfaces thereby pointing to intuitive structural arguments to describe catalytic selectivity in more complex systems.« less

Localized versus itinerant states created by multiple oxygen vacancies in SrTiO3

NASA Astrophysics Data System (ADS)

Jeschke, Harald O.; Shen, Juan; Valentí, Roser

2015-02-01

Oxygen vacancies in strontium titanate surfaces (SrTiO3) have been linked to the presence of a two-dimensional electron gas with unique behavior. We perform a detailed density functional theory study of the lattice and electronic structure of SrTiO3 slabs with multiple oxygen vacancies, with a main focus on two vacancies near a titanium dioxide terminated SrTiO3 surface. We conclude based on total energies that the two vacancies preferably inhabit the first two layers, i.e. they cluster vertically, while in the direction parallel to the surface, the vacancies show a weak tendency towards equal spacing. Analysis of the nonmagnetic electronic structure indicates that oxygen defects in the surface TiO2 layer lead to population of Ti {{t}2g} states and thus itinerancy of the electrons donated by the oxygen vacancy. In contrast, electrons from subsurface oxygen vacancies populate Ti eg states and remain localized on the two Ti ions neighboring the vacancy. We find that both the formation of a bound oxygen-vacancy state composed of hybridized Ti 3eg and 4p states neighboring the oxygen vacancy as well as the elastic deformation after extracting oxygen contribute to the stabilization of the in-gap state.

Local structure distortion induced by Ti dopants boosting the pseudocapacitance of RuO2-based supercapacitors

NASA Astrophysics Data System (ADS)

Chen, I.-Li; Wei, Yu-Chen; Lu, Kueih-Tzu; Chen, Tsan-Yao; Hu, Chi-Chang; Chen, Jin-Ming

2015-09-01

Binary oxides with atomic ratios of Ru/Ti = 90/10, 70/30, and 50/50 were fabricated using H2O2-oxidative precipitation with the assistance of a cetyltrimethylammonium bromide (CTAB) template, followed by a thermal treatment at 200 °C. The characteristics of electron structure and local structure extracted from X-ray absorption spectroscopy (XAS) and transmission electron microscopy (TEM) analyses indicate that incorporation of Ti into the RuO2 lattice produces not only the local structural distortion of the RuO6 octahedra in (Ru-Ti)O2 with an increase in the central Ru-Ru distance but also a local crystallization of RuO2. Among the three binary oxides studied, (Ru70-Ti30)O2 exhibits a capacitance improvement of about 1.4-fold relative to the CTAB-modified RuO2, mainly due to the enhanced crystallinity of the distorted RuO6 structure rather than the surface area effect. Upon increasing the extent of Ti doping, the deteriorated supercapacitive performance of (Ru50-Ti50)O2 results from the formation of localized nano-clusters of TiO2 crystallites. These results provide insight into the important role of Ti doping in RuO2 that boosts the pseudocapacitive performance for RuO2-based supercapacitors. The present result is crucial for the design of new binary oxides for supercapacitor applications with extraordinary performance.Binary oxides with atomic ratios of Ru/Ti = 90/10, 70/30, and 50/50 were fabricated using H2O2-oxidative precipitation with the assistance of a cetyltrimethylammonium bromide (CTAB) template, followed by a thermal treatment at 200 °C. The characteristics of electron structure and local structure extracted from X-ray absorption spectroscopy (XAS) and transmission electron microscopy (TEM) analyses indicate that incorporation of Ti into the RuO2 lattice produces not only the local structural distortion of the RuO6 octahedra in (Ru-Ti)O2 with an increase in the central Ru-Ru distance but also a local crystallization of RuO2. Among the three binary oxides studied, (Ru70-Ti30)O2 exhibits a capacitance improvement of about 1.4-fold relative to the CTAB-modified RuO2, mainly due to the enhanced crystallinity of the distorted RuO6 structure rather than the surface area effect. Upon increasing the extent of Ti doping, the deteriorated supercapacitive performance of (Ru50-Ti50)O2 results from the formation of localized nano-clusters of TiO2 crystallites. These results provide insight into the important role of Ti doping in RuO2 that boosts the pseudocapacitive performance for RuO2-based supercapacitors. The present result is crucial for the design of new binary oxides for supercapacitor applications with extraordinary performance. Electronic supplementary information (ESI) available: A series of Ru K-edge EXAFS spectra fitting results for RuO2 together with oxides with different Ru-Ti atomic ratios treated at 200 °C. See DOI: 10.1039/c5nr03660g

Surface plasmon resonance and polarization change properties in centrosymmetric nanoright-triangle dimer arrays

NASA Astrophysics Data System (ADS)

Ma, Qilin; Liu, Guangqiang; Chen, Yiqing; Zhao, Qian; Guo, Jing; Yang, Shaosong; Cai, Weiping

2018-03-01

Dimer nanoparticles in a sandwich structure exhibit a large electric-field intensity enhancement. The dispersion relation between the surface plasmon resonance (SPR) and particle size has not been reported yet, owing to the effects of the particle size, shape, materials, etc. A sandwich structure, which contains a nano-right-triangle dimer array, SiO2 spacer, and Au film, is proposed, with a significant electric-field intensity enhancement and polarization-changing properties. The dependence of the peak positions of the two localized surface plasmon resonance (LSPR) modes as a function of the triangle thicknesses is discussed; different trends are observed for the different LSPR modes. We introduce a concept on the rule for LSPR peak position change, which can contribute to a better understanding of the LSPR modes. In addition, centrosymmetric but not axisymmetric structures, which like in our study exhibit surface plasmon polaritons typically show different responses to a different polarization of the incident light. Here, we showed that our centrosymmetric but not axisymmetric structure can change the linearly polarized light into a circularly or elliptically polarized wave, by surface plasmon-induced polarization properties. Far-field distribution maps are used to study the properties of the surface plasmons-induced circular or elliptic polarization wave. These findings could be employed to better understand the surface plasmon-induced polarization properties showed in previous reports and near-field of surface plasmons. These findings could be employed to better understand the near-field of surface plasmons and polarization properties.

Analysis and modification of defective surface aggregates on PCDTBT:PCBM solar cell blends using combined Kelvin probe, conductive and bimodal atomic force microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Noh, Hanaul; Diaz, Alfredo J.; Solares, Santiago D.

Organic photovoltaic systems comprising donor polymers and acceptor fullerene derivatives are attractive for inexpensive energy harvesting. Extensive research on polymer solar cells has provided insight into the factors governing device-level efficiency and stability. However, the detailed investigation of nanoscale structures is still challenging. Here we demonstrate the analysis and modification of unidentified surface aggregates. The aggregates are characterized electrically by Kelvin probe force microscopy and conductive atomic force microscopy (C-AFM), whereby the correlation between local electrical potential and current confirms a defective charge transport. Bimodal AFM modification confirms that the aggregates exist on top of the solar cell structure, andmore » is used to remove them and to reveal the underlying active layer. The systematic analysis of the surface aggregates suggests that the structure consists of PCBM molecules.« less

Nanosecond pulsed laser generation of holographic structures on metals

NASA Astrophysics Data System (ADS)

Wlodarczyk, Krystian L.; Ardron, Marcus; Weston, Nick J.; Hand, Duncan P.

2016-03-01

A laser-based process for the generation of phase holographic structures directly onto the surface of metals is presented. This process uses 35ns long laser pulses of wavelength 355nm to generate optically-smooth surface deformations on a metal. The laser-induced surface deformations (LISDs) are produced by either localized laser melting or the combination of melting and evaporation. The geometry (shape and dimension) of the LISDs depends on the laser processing parameters, in particular the pulse energy, as well as on the chemical composition of a metal. In this paper, we explain the mechanism of the LISDs formation on various metals, such as stainless steel, pure nickel and nickel-chromium Inconel® alloys. In addition, we provide information about the design and fabrication process of the phase holographic structures and demonstrate their use as robust markings for the identification and traceability of high value metal goods.

Analysis and modification of defective surface aggregates on PCDTBT:PCBM solar cell blends using combined Kelvin probe, conductive and bimodal atomic force microscopy

DOE PAGES

Noh, Hanaul; Diaz, Alfredo J.; Solares, Santiago D.

2017-03-08

Organic photovoltaic systems comprising donor polymers and acceptor fullerene derivatives are attractive for inexpensive energy harvesting. Extensive research on polymer solar cells has provided insight into the factors governing device-level efficiency and stability. However, the detailed investigation of nanoscale structures is still challenging. Here we demonstrate the analysis and modification of unidentified surface aggregates. The aggregates are characterized electrically by Kelvin probe force microscopy and conductive atomic force microscopy (C-AFM), whereby the correlation between local electrical potential and current confirms a defective charge transport. Bimodal AFM modification confirms that the aggregates exist on top of the solar cell structure, andmore » is used to remove them and to reveal the underlying active layer. The systematic analysis of the surface aggregates suggests that the structure consists of PCBM molecules.« less

Superconductivity in YTE2Ge2 compounds (TE = d-electron transition metal)

NASA Astrophysics Data System (ADS)

Chajewski, G.; Samsel-Czekała, M.; Hackemer, A.; Wiśniewski, P.; Pikul, A. P.; Kaczorowski, D.

2018-05-01

Polycrystalline samples of YTE2Ge2 with TE = Co, Ni, Ru, Rh, Pd and Pt were synthesized and characterized by means of X-ray powder diffraction and low-temperature electrical resistivity and specific heat measurements, supplemented by fully relativistic full-potential local-orbital band structure calculations. We confirm that most of the compounds studied crystallize in a body-centered tetragonal ThCr2S2 -type structure (space group I 4 / mmm) and have three-dimensional Fermi surfaces, while only one of them (YPt2Ge2) forms with a primitive tetragonal CaBe2Ge2 -type unit cell (space group P 4 / nmm) and possesses quasi-two-dimensional Fermi surface sheets with some nesting. Physical properties data show conventional superconductivity in the phases with TE = Co, Pd and Pt, i.e. independently of the structure type (and hence the dimensionality of the Fermi surface).

Analysis and modification of defective surface aggregates on PCDTBT:PCBM solar cell blends using combined Kelvin probe, conductive and bimodal atomic force microscopy

PubMed Central

Noh, Hanaul; Diaz, Alfredo J

2017-01-01

Organic photovoltaic systems comprising donor polymers and acceptor fullerene derivatives are attractive for inexpensive energy harvesting. Extensive research on polymer solar cells has provided insight into the factors governing device-level efficiency and stability. However, the detailed investigation of nanoscale structures is still challenging. Here we demonstrate the analysis and modification of unidentified surface aggregates. The aggregates are characterized electrically by Kelvin probe force microscopy and conductive atomic force microscopy (C-AFM), whereby the correlation between local electrical potential and current confirms a defective charge transport. Bimodal AFM modification confirms that the aggregates exist on top of the solar cell structure, and is used to remove them and to reveal the underlying active layer. The systematic analysis of the surface aggregates suggests that the structure consists of PCBM molecules. PMID:28382247

Reconstruction of Laser-Induced Surface Topography from Electron Backscatter Diffraction Patterns.

PubMed

Callahan, Patrick G; Echlin, McLean P; Pollock, Tresa M; De Graef, Marc

2017-08-01

We demonstrate that the surface topography of a sample can be reconstructed from electron backscatter diffraction (EBSD) patterns collected with a commercial EBSD system. This technique combines the location of the maximum background intensity with a correction from Monte Carlo simulations to determine the local surface normals at each point in an EBSD scan. A surface height map is then reconstructed from the local surface normals. In this study, a Ni sample was machined with a femtosecond laser, which causes the formation of a laser-induced periodic surface structure (LIPSS). The topography of the LIPSS was analyzed using atomic force microscopy (AFM) and reconstructions from EBSD patterns collected at 5 and 20 kV. The LIPSS consisted of a combination of low frequency waviness due to curtaining and high frequency ridges. The morphology of the reconstructed low frequency waviness and high frequency ridges matched the AFM data. The reconstruction technique does not require any modification to existing EBSD systems and so can be particularly useful for measuring topography and its evolution during in situ experiments.

Method for generating a mesh representation of a region characterized by a trunk and a branch thereon

DOEpatents

Shepherd, Jason [Albuquerque, NM; Mitchell, Scott A [Albuquerque, NM; Jankovich, Steven R [Anaheim, CA; Benzley, Steven E [Provo, UT

2007-05-15

The present invention provides a meshing method, called grafting, that lifts the prior art constraint on abutting surfaces, including surfaces that are linking, source/target, or other types of surfaces of the trunk volume. The grafting method locally modifies the structured mesh of the linking surfaces allowing the mesh to conform to additional surface features. Thus, the grafting method can provide a transition between multiple sweep directions extending sweeping algorithms to 23/4-D solids. The method is also suitable for use with non-sweepable volumes; the method provides a transition between meshes generated by methods other than sweeping as well.

Influence of TiO2(110) surface roughness on growth and stability of thin organic films.

PubMed

Szajna, K; Kratzer, M; Wrana, D; Mennucci, C; Jany, B R; Buatier de Mongeot, F; Teichert, C; Krok, F

2016-10-14

We have investigated the growth and stability of molecular ultra-thin films, consisting of rod-like semiconducting para-hexaphenyl (6P) molecules vapor deposited on ion beam modified TiO 2 (110) surfaces. The ion bombarded TiO 2 (110) surfaces served as growth templates exhibiting nm-scale anisotropic ripple patterns with controllable parameters, like ripple depth and length. In turn, by varying the ripple depth one can tailor the average local slope angle and the local step density/terrace width of the stepped surface. Here, we distinguish three types of substrates: shallow, medium, and deep rippled surfaces. On these substrates, 6P sub-monolayer deposition was carried out in ultra-high vacuum by organic molecular beam evaporation (OMBE) at room temperature leading to the formation of islands consisting of upright standing 6P molecules, which could be imaged by scanning electron microscopy and atomic force microscopy (AFM). It has been found that the local slope and terrace width of the TiO 2 template strongly influences the stability of OMBE deposited 6P islands formed on the differently rippled substrates. This effect is demonstrated by means of tapping mode AFM, where an oscillating tip was used as a probe for testing the stability of the organic structures. We conclude that by increasing the local slope of the TiO 2 (110) surface the bonding strength between the nearest neighbor standing molecules is weakened due to the presence of vertical displacement in the molecular layer in correspondence to the TiO 2 atomic step height.

Method of protecting surfaces from abrasion and abrasion resistant articles of manufacture

DOEpatents

Hirschfeld, T.B.

1988-06-09

Surfaces of fabricated structures are protected from damage by impacting particulates by a coating of hard material formed as a mass of thin flexible filaments having root ends secured to the surface and free portions which can flex and overlap to form a resilient cushioning mat which resembles hair or fur. The filamentary coating covers the underlying surface with hard abrasion resistance material while also being compliant and capable of local accommodation to particle impacts. The coating can also function as thermal and/or acoustical insulation and has a friction reducing effect. 11 figs.

Review of Recent Progress of Plasmonic Materials and Nano-Structures for Surface-Enhanced Raman Scattering

PubMed Central

Wang, Alan X.; Kong, Xianming

2015-01-01

Surface-enhanced Raman scattering (SERS) has demonstrated single-molecule sensitivity and is becoming intensively investigated due to its significant potential in chemical and biomedical applications. SERS sensing is highly dependent on the substrate, where excitation of the localized surface plasmons (LSPs) enhances the Raman scattering signals of proximate analyte molecules. This paper reviews research progress of SERS substrates based on both plasmonic materials and nano-photonic structures. We first discuss basic plasmonic materials, such as metallic nanoparticles and nano-rods prepared by conventional bottom-up chemical synthesis processes. Then, we review rationally-designed plasmonic nano-structures created by top-down approaches or fine-controlled synthesis with high-density hot-spots to provide large SERS enhancement factors (EFs). Finally, we discuss the research progress of hybrid SERS substrates through the integration of plasmonic nano-structures with other nano-photonic devices, such as photonic crystals, bio-enabled nanomaterials, guided-wave systems, micro-fluidics and graphene. PMID:26900428

Review of Recent Progress of Plasmonic Materials and Nano-Structures for Surface-Enhanced Raman Scattering.

PubMed

Wang, Alan X; Kong, Xianming

2015-06-01

Surface-enhanced Raman scattering (SERS) has demonstrated single-molecule sensitivity and is becoming intensively investigated due to its significant potential in chemical and biomedical applications. SERS sensing is highly dependent on the substrate, where excitation of the localized surface plasmons (LSPs) enhances the Raman scattering signals of proximate analyte molecules. This paper reviews research progress of SERS substrates based on both plasmonic materials and nano-photonic structures. We first discuss basic plasmonic materials, such as metallic nanoparticles and nano-rods prepared by conventional bottom-up chemical synthesis processes. Then, we review rationally-designed plasmonic nano-structures created by top-down approaches or fine-controlled synthesis with high-density hot-spots to provide large SERS enhancement factors (EFs). Finally, we discuss the research progress of hybrid SERS substrates through the integration of plasmonic nano-structures with other nano-photonic devices, such as photonic crystals, bio-enabled nanomaterials, guided-wave systems, micro-fluidics and graphene.

Electronic structure studies of Ni( 1 0 0 ) surface reconstructions resulting from carbon, nitrogen, or oxygen atom adsorption

NASA Astrophysics Data System (ADS)

Kirsch, Janet E.; Harris, Suzanne

2003-01-01

Solid-state Fenske-Hall band structure calculations have been used to study the different surface structures which result from adsorption of a half monolayer of C, N, or O atoms on the Ni(1 0 0) surface. C or N atoms sit nearly coplanar with the surface Ni atoms and induce the "clock" reconstruction of the surface. In contrast, adsorbed O atoms sit slightly above the Ni(1 0 0) surface plane and have little effect on the overall surface structure. The local environments of the C, N, and O atoms on these surfaces are similar to their environments in a series of late transition metal carbonyl clusters, suggesting that some of the same electronic factors may play a role in favoring the different structures. Results of the calculations indicate that when adsorbates occupy coplanar sites on Ni(1 0 0), much of the Ni-Ni bonding within the surface layer and between the surface- and second-layers is disrupted. On the C- and N-covered surfaces the disruption is more than compensated for by the formation of strong adsorbate-Ni bonds and by new Ni-Ni surface bonds resulting from the clock reconstruction. When O is forced into a coplanar site, however, both the higher electron count and increased electronegativity of the O atoms lead to severe disruption of the surface bonding and weak Ni-O bonds. When O atoms sit above the surface, they form more polar Ni-O bonds, contribute less electron density to the Ni surface bands, and cause less disruption to Ni-Ni surface bonds. These results suggest that, similar to the organometallic clusters, the site preferences of C, N, and O atoms are directly related to their electron count, and in turn to the relative occupation of both Ni-Ni and X-Ni (X=C, N, O) antibonding bands.

Rayleigh-wave phase-velocity maps and three-dimensional shear velocity structure of the western US from local non-plane surface wave tomography

USGS Publications Warehouse

Pollitz, F.F.; Snoke, J. Arthur

2010-01-01

We utilize two-and-three-quarter years of vertical-component recordings made by the Transportable Array (TA) component of Earthscope to constrain three-dimensional (3-D) seismic shear wave velocity structure in the upper 200 km of the western United States. Single-taper spectral estimation is used to compile measurements of complex spectral amplitudes from 44 317 seismograms generated by 123 teleseismic events. In the first step employed to determine the Rayleigh-wave phase-velocity structure, we implement a new tomographic method, which is simpler and more robust than scattering-based methods (e.g. multi-plane surface wave tomography). The TA is effectively implemented as a large number of local arrays by defining a horizontal Gaussian smoothing distance that weights observations near a given target point. The complex spectral-amplitude measurements are interpreted with the spherical Helmholtz equation using local observations about a succession of target points, resulting in Rayleigh-wave phase-velocity maps at periods over the range of 18–125 s. The derived maps depend on the form of local fits to the Helmholtz equation, which generally involve the nonplane-wave solutions of Friederich et al. In a second step, the phase-velocity maps are used to derive 3-D shear velocity structure. The 3-D velocity images confirm details witnessed in prior body-wave and surface-wave studies and reveal new structures, including a deep (>100 km deep) high-velocity lineament, of width ∼200 km, stretching from the southern Great Valley to northern Utah that may be a relic of plate subduction or, alternatively, either a remnant of the Mojave Precambrian Province or a mantle downwelling. Mantle seismic velocity is highly correlated with heat flow, Holocene volcanism, elastic plate thickness and seismicity. This suggests that shallow mantle structure provides the heat source for associated magmatism, as well as thinning of the thermal lithosphere, leading to relatively high stress concentration. Our images also confirm the presence of high-velocity mantle at 100 km depth beneath areas of suspected mantle delamination (southern Sierra Nevada; Grande Ronde uplift), low velocity mantle underlying active rift zones, and high velocity mantle associated with the subducting Juan de Fuca plate. Structure established during the Proterozoic appears to exert a lasting influence on subsequent volcanism and tectonism up to the Present.

Acylation-dependent protein export in Leishmania.

PubMed

Denny, P W; Gokool, S; Russell, D G; Field, M C; Smith, D F

2000-04-14

The surface of the protozoan parasite Leishmania is unusual in that it consists predominantly of glycosylphosphatidylinositol-anchored glycoconjugates and proteins. Additionally, a family of hydrophilic acylated surface proteins (HASPs) has been localized to the extracellular face of the plasma membrane in infective parasite stages. These surface polypeptides lack a recognizable endoplasmic reticulum secretory signal sequence, transmembrane spanning domain, or glycosylphosphatidylinositol-anchor consensus sequence, indicating that novel mechanisms are involved in their transport and localization. Here, we show that the N-terminal domain of HASPB contains primary structural information that directs both N-myristoylation and palmitoylation and is essential for correct localization of the protein to the plasma membrane. Furthermore, the N-terminal 18 amino acids of HASPB, encoding the dual acylation site, are sufficient to target the heterologous Aequorea victoria green fluorescent protein to the cell surface of Leishmania. Mutagenesis of the predicted acylated residues confirms that modification by both myristate and palmitate is required for correct trafficking. These data suggest that HASPB is a representative of a novel class of proteins whose translocation onto the surface of eukaryotic cells is dependent upon a "non-classical" pathway involving N-myristoylation/palmitoylation. Significantly, HASPB is also translocated on to the extracellular face of the plasma membrane of transfected mammalian cells, indicating that the export signal for HASPB is recognized by a higher eukaryotic export mechanism.

A regeneratable, label-free, localized surface plasmon resonance (LSPR) aptasensor for the detection of ochratoxin A.

PubMed

Park, Jin-Ho; Byun, Ju-Young; Mun, Hyoyoung; Shim, Won-Bo; Shin, Yong-Beom; Li, Taihua; Kim, Min-Gon

2014-09-15

Binding of an analyte on the surface of a nanoparticle typically promotes a change in the local refractive index, which gives rise to a shift in the wavelength of the localized surface plasmon resonance (LSPR) absorption band. The magnitude of the LSPR wavelength change is dependent on both the location of the analyte relative to the surface of the nanoparticle and the degree of alteration of the refractive index. We have employed this phenomenon as the basis for designing a new, label-free approach for the detection of the toxic mold mycotoxin, ochratoxin A (OTA) that employs a gold nanorod (GNR) and an aptamer target binding mechanism. In this system, binding of OTA causes an accumulation of OTA and G-quadruplex structure of the aptamer. This process results in a longitudinal wavelength shift of the LSPR peak associated with a change in the local refractive index near the GNR surface. By using this method, OTA can be quantitatively detected at concentrations lower than 1 nM. In addition, the results of this effort show that aptamer functionalized GNR substrate is robust in that it can be regenerated for reuse over seven times by heating in methanol at 70 °C to remove OTA. Moreover, the proposed biosensor system exhibits high selectivity for OTA over other mycotoxins. Finally, the sensor can be employed to detect OTA in ground corn samples with excellent recovery levels. Copyright © 2014 Elsevier B.V. All rights reserved.

Modeling of induced seismicity and ground vibrations associated with geologic CO 2 storage, and assessing their effects on surface structures and human perception

DOE PAGES

Rutqvist, Jonny; Cappa, Frédéric; Rinaldi, Antonio P.; ...

2014-05-01

In this paper, we present model simulations of ground motions caused by CO 2 -injection-induced fault reactivation and analyze the results in terms of the potential for damage to ground surface structures and nuisance to the local human population. It is an integrated analysis from cause to consequence, including the whole chain of processes starting from earthquake inception in the subsurface, wave propagation toward the ground surface, and assessment of the consequences of ground vibration. For a small magnitude (M w =3) event at a hypocenter depth of about 1000m, we first used the simulated ground-motion wave train in anmore » inverse analysis to estimate source parameters (moment magnitude, rupture dimensions and stress drop), achieving good agreement and thereby verifying the modeling of the chain of processes from earthquake inception to ground vibration. We then analyzed the ground vibration results in terms of peak ground acceleration (PGA), peak ground velocity (PGV) and frequency content, with comparison to U.S. Geological Survey's instrumental intensity scales for earthquakes and the U.S. Bureau of Mines' vibration criteria for cosmetic damage to buildings, as well as human-perception vibration limits. Our results confirm the appropriateness of using PGV (rather than PGA) and frequency for the evaluation of potential ground-vibration effects on structures and humans from shallow injection-induced seismic events. For the considered synthetic M w =3 event, our analysis showed that the short duration, high frequency ground motion may not cause any significant damage to surface structures, but would certainly be felt by the local population.« less

Soft X-Ray Absorption Spectroscopy of High-Abrasion-Furnace Carbon Black

DOE Office of Scientific and Technical Information (OSTI.GOV)

Muramatsu, Yasuji; Harada, Ryusuke; Gullikson, Eric M.

2007-02-02

The soft x-ray absorption spectra of high-abrasion-furnace carbon black were measured to obtain local-structure/chemical-states information of the primary particles and/or crystallites. The soft x-ray absorption spectral features of carbon black represent broader {pi}* and {sigma}* peak structures compared to highly oriented pyrolytic graphite (HOPG). The subtracted spectra between the carbon black and HOPG, (carbon black) - (HOPG), show double-peak structures on both sides of the {pi}* peak. The lower-energy peak, denoted as the 'pre-peak', in the subtracted spectra and the {pi}*/{sigma}* peak intensity ratio in the absorption spectra clearly depend on the specific surface area by nitrogen adsorption (NSA). Therefore,more » it is concluded that the pre-peak intensity and the {pi}*/{sigma}* ratio reflect the local graphitic structure of carbon black.« less

Coherent perfect absorption mediated enhancement of transverse spin in a gap plasmon guide

NASA Astrophysics Data System (ADS)

Mukherjee, Samyobrata; Dutta Gupta, Subhasish

2017-01-01

We consider a symmetric gap plasmon guide (a folded Kretschmann configuration) supporting both symmetric and antisymmetric coupled surface plasmons. We calculate the transverse spin under illumination from both the sides like in coherent perfect absorption (CPA), whereby all the incident light can be absorbed to excite one of the modes of the structure. Significant enhancement in the transverse spin is shown to be possible when the CPA dip and the mode excitation are at the same frequency. The enhancement results from CPA-mediated total transfer of the incident light to either of the coupled modes and the associated large local fields. The effect is shown to be robust against small deviations from the symmetric structure. The transverse spin is localized in the structure since in the ambient dielectric there are only incident plane waves lacking any structure.

Specific biomolecule corona is associated with ring-shaped organization of silver nanoparticles in cells

NASA Astrophysics Data System (ADS)

Drescher, Daniela; Guttmann, Peter; Büchner, Tina; Werner, Stephan; Laube, Gregor; Hornemann, Andrea; Tarek, Basel; Schneider, Gerd; Kneipp, Janina

2013-09-01

We correlate the localization of silver nanoparticles inside cells with respect to the cellular architecture with the molecular information in the vicinity of the particle surface by combining nanoscale 3D cryo-soft X-ray tomography (cryo-SXT) with surface-enhanced Raman scattering (SERS). The interaction of the silver nanoparticle surface with small molecules and biopolymers was monitored by SERS in vitro over time in living cells. The spectra indicate a stable, time-independent surface composition of silver nanoparticles, despite the changing environment in the endosomal structure. Cryo-SXT reveals a characteristic ring-shaped organization of the silver nanoparticles in endosomes of different cell types. The ring-like structures inside the endosomes suggest a strong association among silver particles and with membrane structures. The comparison of the data with those obtained with gold nanoparticles suggests that the interactions between the nanoparticles and with the endosomal component are influenced by the molecular composition of the corona.We correlate the localization of silver nanoparticles inside cells with respect to the cellular architecture with the molecular information in the vicinity of the particle surface by combining nanoscale 3D cryo-soft X-ray tomography (cryo-SXT) with surface-enhanced Raman scattering (SERS). The interaction of the silver nanoparticle surface with small molecules and biopolymers was monitored by SERS in vitro over time in living cells. The spectra indicate a stable, time-independent surface composition of silver nanoparticles, despite the changing environment in the endosomal structure. Cryo-SXT reveals a characteristic ring-shaped organization of the silver nanoparticles in endosomes of different cell types. The ring-like structures inside the endosomes suggest a strong association among silver particles and with membrane structures. The comparison of the data with those obtained with gold nanoparticles suggests that the interactions between the nanoparticles and with the endosomal component are influenced by the molecular composition of the corona. Electronic supplementary information (ESI) available: Description of additional experiments. Explanation of transmitted intensity and linear absorption coefficient in a cryo-XRT experiment (Fig. S1 and S2). Additional X-ray data (Fig. S3 and Movie S1). Toxicity of silver nanoparticles (Fig. S4). X-ray microscopy and SERS experiments with gold nanoparticles (Fig. S5 and S6). Size, plasmonic properties, and stability of silver and gold nanoparticles (Fig. S7-S9). Distribution of the silver nanoparticles in the cells using SERS mapping (Fig. S10). Tentative band assignments (Table S1). See DOI: 10.1039/c3nr02129g

Impact of highway construction on land surface energy balance and local climate derived from LANDSAT satellite data.

PubMed

Nedbal, Václav; Brom, Jakub

2018-08-15

Extensive construction of highways has a major impact on the landscape and its structure. They can also influence local climate and heat fluxes in the surrounding area. After the removal of vegetation due to highway construction, the amount of solar radiation energy used for plant evapotranspiration (latent heat flux) decreases, bringing about an increase in landscape surface temperature, changing the local climate and increasing surface run-off. In this study, we evaluated the impact of the D8 highway construction (Central Bohemia, Czech Republic) on the distribution of solar radiation energy into the various heat fluxes (latent, sensible and ground heat flux) and related surface functional parameters (surface temperature and surface wetness). The aim was to describe the severity of the impact and the distance from the actual highway in which it can be observed. LANDSAT multispectral satellite images and field meteorological measurements were used to calculate surface functional parameters and heat balance before and during the highway construction. Construction of a four-lane highway can influence the heat balance of the landscape surface as far as 90m in the perpendicular direction from the highway axis, i.e. up to 75m perpendicular from its edge. During a summer day, the decrease in evapotranspired water can reach up to 43.7m 3 per highway kilometre. This means a reduced cooling effect, expressed as the decrease in latent heat flux, by an average of 29.7MWh per day per highway kilometre and its surroundings. The loss of the cooling ability of the land surface by evaporation can lead to a rise in surface temperature by as much as 7°C. Thus, the results indicate the impact of extensive line constructions on the local climate. Copyright © 2018 Elsevier B.V. All rights reserved.

Nanorice Particles: Hybrid Plasmonic Nanostructures

NASA Technical Reports Server (NTRS)

Le, Fei (Inventor); Halas, Nancy J. (Inventor); Nordlander, Peter (Inventor); Brandl, Daniel (Inventor); Wang, Hui (Inventor)

2010-01-01

A new hybrid nanoparticle, i.e., a nanorice particle, which combines the intense local fields of nanorods with the highly tunable plasmon resonances of nanoshells, is described herein. This geometry possesses far greater structural tunability than previous nanoparticle geometries, along with much larger local field enhancements and far greater sensitivity as a surface plasmon resonance (SPR) nanosensor than presently known dielectric-conductive material nanostructures. In an embodiment, a nanoparticle comprises a prolate spheroid-shaped core having a first aspect ratio. The nanoparticle also comprises at least one conductive shell surrounding said prolate spheroid-shaped core. The nanoparticle has a surface plasmon resonance sensitivity of at least 600 nm RIU(sup.-1). Methods of making the disclosed nanorice particles are also described herein.

Self-localized structures in vertical-cavity surface-emitting lasers with external feedback.

PubMed

Paulau, P V; Gomila, D; Ackemann, T; Loiko, N A; Firth, W J

2008-07-01

In this paper, we analyze a model of broad area vertical-cavity surface-emitting lasers subjected to frequency-selective optical feedback. In particular, we analyze the spatio-temporal regimes arising above threshold and the existence and dynamical properties of cavity solitons. We build the bifurcation diagram of stationary self-localized states, finding that branches of cavity solitons emerge from the degenerate Hopf bifurcations marking the homogeneous solutions with maximal and minimal gain. These branches collide in a saddle-node bifurcation, defining a maximum pump current for soliton existence that lies below the threshold of the laser without feedback. The properties of these cavity solitons are in good agreement with those observed in recent experiments.

Narrow groove plasmonic nano-gratings for surface plasmon resonance sensing

PubMed Central

Dhawan, Anuj; Canva, Michael; Vo-Dinh, Tuan

2011-01-01

We present a novel surface plasmon resonance (SPR) configuration based on narrow groove (sub-15 nm) plasmonic nano-gratings such that normally incident radiation can be coupled into surface plasmons without the use of prism-coupling based total internal reflection, as in the classical Kretschmann configuration. This eliminates the angular dependence requirements of SPR-based sensing and allows development of robust miniaturized SPR sensors. Simulations based on Rigorous Coupled Wave Analysis (RCWA) were carried out to numerically calculate the reflectance - from different gold and silver nano-grating structures - as a function of the localized refractive index of the media around the SPR nano-gratings as well as the incident radiation wavelength and angle of incidence. Our calculations indicate substantially higher differential reflectance signals, on localized change of refractive index in the narrow groove plasmonic gratings, as compared to those obtained from conventional SPR-based sensing systems. Furthermore, these calculations allow determination of the optimal nano-grating geometric parameters - i. e. nanoline periodicity, spacing between the nanolines, as well as the height of the nanolines in the nano-grating - for highest sensitivity to localized change of refractive index, as would occur due to binding of a biomolecule target to a functionalized nano-grating surface. PMID:21263620

Aircraft wing structural design optimization based on automated finite element modelling and ground structure approach

NASA Astrophysics Data System (ADS)

Yang, Weizhu; Yue, Zhufeng; Li, Lei; Wang, Peiyan

2016-01-01

An optimization procedure combining an automated finite element modelling (AFEM) technique with a ground structure approach (GSA) is proposed for structural layout and sizing design of aircraft wings. The AFEM technique, based on CATIA VBA scripting and PCL programming, is used to generate models automatically considering the arrangement of inner systems. GSA is used for local structural topology optimization. The design procedure is applied to a high-aspect-ratio wing. The arrangement of the integral fuel tank, landing gear and control surfaces is considered. For the landing gear region, a non-conventional initial structural layout is adopted. The positions of components, the number of ribs and local topology in the wing box and landing gear region are optimized to obtain a minimum structural weight. Constraints include tank volume, strength, buckling and aeroelastic parameters. The results show that the combined approach leads to a greater weight saving, i.e. 26.5%, compared with three additional optimizations based on individual design approaches.

Seismic damage identification for steel structures using distributed fiber optics.

PubMed

Hou, Shuang; Cai, C S; Ou, Jinping

2009-08-01

A distributed fiber optic monitoring methodology based on optic time domain reflectometry technology is developed for seismic damage identification of steel structures. Epoxy with a strength closely associated to a specified structure damage state is used for bonding zigzagged configured optic fibers on the surfaces of the structure. Sensing the local deformation of the structure, the epoxy modulates the signal change within the optic fiber in response to the damage state of the structure. A monotonic loading test is conducted on a steel specimen installed with the proposed sensing system using selected epoxy that will crack at the designated strain level, which indicates the damage of the steel structure. Then, using the selected epoxy, a varying degree of cyclic loading amplitudes, which is associated with different damage states, is applied on a second specimen. The test results show that the specimen's damage can be identified by the optic sensors, and its maximum local deformation can be recorded by the sensing system; moreover, the damage evolution can also be identified.

Fermi surface properties of paramagnetic NpCd11 with a large unit cell

NASA Astrophysics Data System (ADS)

Homma, Yoshiya; Aoki, Dai; Haga, Yoshinori; Settai, Rikio; Sakai, Hironori; Ikeda, Shugo; Yamamoto, Etsuji; Nakamura, Akio; Shiokawa, Yoshinobu; Takeuchi, Tetsuya; Yamagami, Hiroshi; Ōnuki, Yoshichika

2010-03-01

We succeeded in growing a high-quality single crystal of NpCd11 with the cubic BaHg11-type structure by the Cd-self flux method. The lattice parameter of a = 9.2968(2) Å and crystallographic positions of the atoms were determined by x-ray single-crystal structure analysis. From the results of the magnetic susceptibility and specific heat experiments, this compound is found to be a 5f-localized paramagnet with the singlet ground state in the crystalline electric field (CEF) scheme. Fermi surface properties were measured using the de Haas-van Alphen (dHvA) technique. Long-period oscillations were observed in the dHvA frequency range of 9.1 x 105 to 1.9 x 107 Oe, indicating small cross-sectional areas of Fermi surfaces, which is consistent with a small Brillouin zone based on a large unit cell. From the results of dHvA and magnetoresistance experiments, the Fermi surface of NpCd11 is found to consist of many kinds of closed Fermi surfaces and a multiply-connected-like Fermi surface, although the result of energy band calculations based on the 5f-localized Np3+(5f4) configuration reveals the existence of only closed Fermi surfaces. The corresponding cyclotron effective mass is small, ranging from 0.1 to 0.7 m0, which is consistent with a small electronic specific heat coefficient γ ≅ 10mJ/K2·mol, revealing no hybridization between the 5f electrons and conduction electrons.

Application of Laser Based Ultrasound for NDE of Damage in Thick Stitched Composites

NASA Technical Reports Server (NTRS)

Anastasi, Robert F.; Friedman, Adam D.; Hinders, Mark K.; Madaras, Eric I.

1997-01-01

As design engineers implement new composite systems such as thick, load bearing composite structures, they must have certifiable confidence in structure s durability and worthiness. This confidence builds from understanding the structural response and failure characteristics of simple components loaded in testing machines to tests on full scale sections. Nondestructive evaluation is an important element which can provide quantitative information on the damage initiation, propagation, and final failure modes for the composite structural components. Although ultrasound is generally accepted as a test method, the use of conventional ultrasound for in-situ monitoring of damage during tests of large structures is not practical. The use of lasers to both generate and detect ultrasound extends the application of ultrasound to in- situ sensing of damage in a deformed structure remotely and in a non-contact manner. The goal of the present research is to utilize this technology to monitor damage progression during testing. The present paper describes the application of laser based ultrasound to quantify damage in thick stitched composite structural elements to demonstrate the method. This method involves using a Q-switched laser to generate a rapid, local linear thermal strain on the surface of the structure. This local strain causes the generation of ultrasonic waves into the material. A second laser used with a Fabry-Perot interferometer detects the surface deflections. The use of fiber optics provides for eye safety and a convenient method of delivering the laser over long distances to the specimens. The material for these structural elements is composed of several stacks of composite material assembled together by stitching through the laminate thickness that ranging from 0.5 to 0.8 inches. The specimens used for these nondestructive evaluation studies had either impact damage or skin/stiffener interlaminar failure. Although little or no visible surface damage existed, internal damage was detected by laser based ultrasound.

3D reconstruction of the porous microstructure of Al2O3-coatings based on sequentially revealed surface data

NASA Astrophysics Data System (ADS)

Loftfield, Nina; Kästner, Markus; Reithmeier, Eduard

2018-06-01

Local and global liquid transport properties correlate strongly with the morphology of porous materials. Therefore, by characterizing the porous network information is indirectly gained on the materials properties. Properties like the open-porosity are easily accessible with techniques like mercury porosimetry. However, the 3D image reconstruction, destructive or non-destructive, holds advantages like an accurate spatially resolved representation of the investigated material. Common 3D data acquisition is done by x-ray microtomography or a combination of focused ion beam based milling and scanning electron microscopy. In this work a reconstruction approach similar to the latter one is implemented. The porous network is reconstructed based on an alternating process of milling the surface by fly cutting and measuring the surface data with a confocal laser scanning microscope. This has the benefit of reconstructing the pore network on the basis of surface height data, measuring the structure boundaries directly. The stack of milled surface height data needs to be registered and the pore structure to be segmented. The segmented pore structure is connected throughout each height layer and afterwards meshed. The investigated materials are porous surface coatings of aluminum oxide for the usage in tribological pairings.

Synthesis of P(AM-co-MAA)/AEM composite microspheres with lichi-like surface structure using porous microgel as template.

PubMed

Yang, Juxiang; Hu, Daodao; Xue, Min; Yang, Xing

2014-03-15

The P(AM-co-MAA)/AEM composite microspheres with lichi-like structure were synthesized by the hydrolysis and condensation of 3-(trimethoxysilyl)-propyldimethyloctadecyl-ammonium chloride (AEM) located within porous poly(acrylamide-co-methylacrylic acid) (P(AM-co-MAA)) microgels in an ammonia water atmosphere. The morphology and composition of the composite microspheres were characterized by scanning electron microscopy (SEM), thermogravimetric analysis (TGA), Fourier transform infrared spectrometer (FI-IR), and X-ray photoelectron spectroscopy (XPS), respectively. The results indicated that the composite microspheres with lichi-like surface structure could be obtained by controlling the loaded amount of AEM, the hydrolysis-condensation time of AEM, and the cross-linking degree of the porous P(AM-co-MAA) microgels. On the basis of the results, the mechanism on the formation of the microspheres with lichi-like surface structure was proposed. The multiple factors play a role in the formation of the specific surface morphology. The pores of the porous microgels make AEM behavior localized; the migration of AEM along with solvent evaporation leads to the structural change; the hydrolysis-condensation of AEM brings the temporarily structural solidification; the surface tension of hydrophobic AEM in hydrophilic atmosphere induces AEM liquid membrane constriction. Although the mechanism is complicated, the method is very simple. Based on the analogous principle, other composite materials with lichi-like structure could be constructed by altering precursor and porous template. Copyright © 2013 Elsevier Inc. All rights reserved.

JSEP fellowship

NASA Astrophysics Data System (ADS)

Goodman, Alvin M.; Powers, Edward J.

1993-06-01

In this dissertation, the precision of molecular-beam epitaxy (MBE) is taken advantage of in order to grow semiconductor reflectors, microcavities, and quantum wells for studies of vertical-cavity surface-emitting lasers (VCSEL's) and the coupling between reflectors and the spatially localized dipoles of semiconductor quantum wells. The design of the structures and the choice of epitaxial growth parameters used for the structures are discussed in detail. Experimental techniques and results are discussed which relate to studies that advance the optoelectronics technology and our understanding of fundamental physics. MBE is used to grow epitaxial structures in which a QW is precisely placed either in close proximity to a DBR, or near the surface of the epitaxial layer, so that a highly reflective mirror can be placed in close proximity to the QW.

Interactive graphic editing tools in bioluminescent imaging simulation

NASA Astrophysics Data System (ADS)

Li, Hui; Tian, Jie; Luo, Jie; Wang, Ge; Cong, Wenxiang

2005-04-01

It is a challenging task to accurately describe complicated biological tissues and bioluminescent sources in bioluminescent imaging simulation. Several graphic editing tools have been developed to efficiently model each part of the bioluminescent simulation environment and to interactively correct or improve the initial models of anatomical structures or bioluminescent sources. There are two major types of graphic editing tools: non-interactive tools and interactive tools. Geometric building blocks (i.e. regular geometric graphics and superquadrics) are applied as non-interactive tools. To a certain extent, complicated anatomical structures and bioluminescent sources can be approximately modeled by combining a sufficient large number of geometric building blocks with Boolean operators. However, those models are too simple to describe the local features and fine changes in 2D/3D irregular contours. Therefore, interactive graphic editing tools have been developed to facilitate the local modifications of any initial surface model. With initial models composed of geometric building blocks, interactive spline mode is applied to conveniently perform dragging and compressing operations on 2D/3D local surface of biological tissues and bioluminescent sources inside the region/volume of interest. Several applications of the interactive graphic editing tools will be presented in this article.

Localization of a continuous CO2 leak from an isotropic flat-surface structure using acoustic emission detection and near-field beamforming techniques

NASA Astrophysics Data System (ADS)

Yan, Yong; Cui, Xiwang; Guo, Miao; Han, Xiaojuan

2016-11-01

Seal capacity is of great importance for the safety operation of pressurized vessels. It is crucial to locate the leak hole timely and accurately for reasons of safety and maintenance. This paper presents the principle and application of a linear acoustic emission sensor array and a near-field beamforming technique to identify the location of a continuous CO2 leak from an isotropic flat-surface structure on a pressurized vessel in the carbon capture and storage system. Acoustic signals generated by the leak hole are collected using a linear high-frequency sensor array. Time-frequency analysis and a narrow-band filtering technique are deployed to extract effective information about the leak. The impacts of various factors on the performance of the localization technique are simulated, compared and discussed, including the number of sensors, distance between the leak hole and sensor array and spacing between adjacent sensors. Experiments were carried out on a laboratory-scale test rig to assess the effectiveness and operability of the proposed method. The results obtained suggest that the proposed method is capable of providing accurate and reliable localization of a continuous CO2 leak.

Low reflection and field localization over surface plasmon device with subwavelength patterned aluminum film

NASA Astrophysics Data System (ADS)

Yuan, Ying; Peng, Sha; Long, Huabao; Liu, Runhan; Wei, Dong; Zhang, Xinyu; Wang, Haiwei; Xie, Changsheng

2018-02-01

In this paper, we propose a new device composed of patterned sub-wavelength arrays to investigate surface plasmons (SPs) over sub-wavelength metal nano-structures. The device consists of silicon substrate and sub-wavelength patterns fabricated on a layer of aluminum film with nanometer thickness. Each sub-wavelength pattern formed in aluminum film is composed of a basic nano-square and twelve triangles for shaping single nano-pattern, which are uniformly distributed on the four sides of each square. Reflectance spectra and electric field distribution in infrared region are simulated. Numerical simulation results demonstrate that the device can efficiently lower its reflectance in infrared spectrum, and the response frequency can be controlled by only changing the device parameters such as square side length and then triangle vertex angle. Besides, the simulated electric field distribution of the device shows obviously field localization effect at the edges of aluminum film nano-structure. The electric filed around the tips of aluminum triangles is localized into sub-wavelength scale, so as to be beyond the common diffraction limitation. Our work will help to reveal the interesting properties of SPs device, and also bring new prospect of photonic device.

Surface signature of Mediterranean water eddies in a long-term high-resolution simulation

NASA Astrophysics Data System (ADS)

Ciani, D.; Carton, X.; Barbosa Aguiar, A. C.; Peliz, A.; Bashmachnikov, I.; Ienna, F.; Chapron, B.; Santoleri, R.

2017-12-01

We study the surface signatures of Mediterranean water eddies (Meddies) in the context of a regional, primitive equations model simulation (using the Regional Oceanic Modeling System, ROMS). This model simulation was previously performed to study the mean characteristics and pathways of Meddies during their evolution in the Atlantic Ocean. The advantage of our approach is to take into account different physical mechanisms acting on the evolution of Meddies and their surface signature, having full information on the 3D distribution of all physical variables of interest. The evolution of around 90 long-lived Meddies (whose lifetimes exceeded one year) was investigated. In particular, their surface signature was determined in sea-surface height, temperature and salinity. The Meddy-induced anomalies were studied as a function of the Meddy structure and of the oceanic background. We show that the Meddies can generate positive anomalies in the elevation of the oceanic free-surface and that these anomalies are principally related to the Meddies potential vorticity structure at depth (around 1000 m below the sea-surface). On the contrary, the Meddies thermohaline surface signatures proved to be mostly dominated by local surface conditions and little correlated to the Meddy structure at depth. This work essentially points out that satellite altimetry is the most suitable approach to track subsurface vortices from observations of the sea-surface.

Probing the relationship between magnetic and temperature structures with soft x-rays on the Madison Symmetric Torus

NASA Astrophysics Data System (ADS)

McGarry, Meghan B.

An innovative new soft x-ray (SXR) diagnostic has been developed for the Madison Symmetric Torus that provides measurements of tomographic emissivity and electron temperature (Te) via the double-foil technique. Two measurements of electron temperature from SXR emission are available, one from the ratio of the emissivities through thin and thick filters as mapped onto magnetic flux surfaces, and the other directly from the ratio of two foils sharing a single line-of-sight. The SXR measurements have been benchmarked against Thomson Scattering electron temperature during high current, improved confinement discharges, and show excellent agreement. The SXR diagnostic has been used to investigate the source of emissive structures seen during high-current improved confinement discharges. Although the emissivity structures are correlated to the magnetic configuration of the discharges, direct-brightness Te measurements do not typically show a clear Te structure, indicating a general upper limit of ˜ 15--20% on any possible localized increase in Te. In most shots, the flux-surface reconstructed Te shows no indication of Te structure. However, in one discharge with a very large tearing mode amplitude (15 Gauss), measurements and modeling indicate that the structure has a localized increase of 20-180 eV in Te. The structure cannot be explained by a localized enhancement of electron density. A second case study with a multiple-helicity magnetic spectrum indicates that a ring of enhanced SXR emission at 0.4 normalized radius is caused by an impurity accumulation of up to 58% that of the core region. For the first time, the SXR diagnostic has also been combined with Al11+ impurity measurements to normalize the aluminum contribution to the SXR emission spectrum and demonstrate that the filter thicknesses used for the diagnostic do not pass aluminum line radiation. The new SXR Te and tomography diagnostic will continue to provide insight into the relationship between magnetic structures and electron temperature in improved confinement plasmas.

The NetLander mission: a geophysical network on the surface of Mars

NASA Astrophysics Data System (ADS)

Ferri, F.; Counil, J. L.; Marsal, O.; Rocard, F.; Bonneville, R.; NetLander Team

2001-12-01

The NetLander mission aims at deploying on the surface of Mars a network of four identical landers which will perform simultaneous measurements in order to study the internal structure of Mars, its subsurface, surface, atmosphere and ionosphere. Seismic measurements will evidence the main transitions (lithosphere-mantle-core) as well as mantle discontinuities and crustal structure. The geodetic measurements will allow to determine the state of the core, liquid or not, and to retrieve the density of the core and mantle. The magnetic experiment will retrieve the conductivity profile down to several hundred of kilometers depth, gathering information on temperature gradient and phase transitions. The search for ground water, liquid or solid, will be performed locally by three experiments: seismometers, magnetometers and a ground penetrating radar. Local geology and surface mineralogy will be investigated through a multispectral stereo panoramic camera. A dedicated package will study the thermal properties of the soil at the landing sites. The NetLander will investigate the atmospheric vertical structure at the entry sites, complementing the existing three profiles. The network's ability to measure spatial and seasonal variations of pressure and the near-surface relative humidity will provide an unprecedented opportunity to characterize the H2O cycle. The meteorological package will also provide data relevant to the initiation and evolution of dust processes. Ionospheric investigations, coming along mainly with radio science, radar and electromagnetic sounding, will allow studying ionization processes and monitoring both the large-scale and small-scale plasma variations. The NetLander is a CNES led European mission to be launched in 2007. The nine instruments forming the payload will be provided by space agencies and research laboratories from more than ten European countries and USA.

Full-field inspection of three-dimensional structures using steady-state acoustic wavenumber spectroscopy

NASA Astrophysics Data System (ADS)

Koskelo, Elise Anne C.; Flynn, Eric B.

2017-02-01

Inspection of and around joints, beams, and other three-dimensional structures is integral to practical nondestructive evaluation of large structures. Non-contact, scanning laser ultrasound techniques offer an automated means of physically accessing these regions. However, to realize the benefits of laser-scanning techniques, simultaneous inspection of multiple surfaces at different orientations to the scanner must not significantly degrade the signal level nor diminish the ability to distinguish defects from healthy geometric features. In this study, we evaluated the implementation of acoustic wavenumber spectroscopy for inspecting metal joints and crossbeams from interior angles. With this technique, we used a single-tone, steady-state, ultrasonic excitation to excite the joints via a single transducer attached to one surface. We then measured the full-field velocity responses using a scanning Laser Doppler vibrometer and produced maps of local wavenumber estimates. With the high signal level associated with steady-state excitation, scans could be performed at surface orientations of up to 45 degrees. We applied camera perspective projection transformations to remove the distortion in the scans due to a known projection angle, leading to a significant improvement in the local estimates of wavenumber. Projection leads to asymmetrical distortion in the wavenumber in one direction, making it possible to estimate view angle even when neither it nor the nominal wavenumber is known. Since plate thinning produces a purely symmetric increase in wavenumber, it also possible to independently estimate the degree of hidden corrosion. With a two-surface joint, using the wavenumber estimate maps, we were able to automatically calculate the orthographic projection component of each angled surface in the scan area.

Structure analysis of Si(111)-7 × 7 reconstructed surface by transmission electron diffraction

NASA Astrophysics Data System (ADS)

Takayanagi, Kunio; Tanishiro, Yasumasa; Takahashi, Shigeki; Takahashi, Masaetsu

1985-12-01

The atomic structure of the 7 × 7 reconstructed Si(111) surface has been analysed by ultra-high vacuum (UHV) transmission electron diffraction (TED). A possible projected structure of the surface is deduced from the intensity distribution in TED patterns of normal electron incidence and from Patterson and Fourier syntheses of the intensities. A new three-dimensional structure model, the DAS model, is proposed: The model consists of 12 adatoms arranged locally in the 2 × 2 structure, a stacking fault layer and a layer with a vacancy at the corner and 9 dimers on the sides of each of the two triangular subcells of the 7 × 7 unit cell. The silicon layers in one subcell are stacked with the normal sequence, CcAaB + adatoms, while those in the other subcell are stacked with a faulted sequence, CcAa/C + adatoms. The model has only 19 dangling bonds, the smallest number among models so far proposed. Previously proposed models are tested quantitatively by the TED intensity. Advantages and limits of the TED analysis are discussed.

Spitzenkorper, exocyst, and polarisome components in Candida albicans hyphae show different patterns of localization and have distinct dynamic properties.

PubMed

Jones, Laura A; Sudbery, Peter E

2010-10-01

During the extreme polarized growth of fungal hyphae, secretory vesicles are thought to accumulate in a subapical region called the Spitzenkörper. The human fungal pathogen Candida albicans can grow in a budding yeast or hyphal form. When it grows as hyphae, Mlc1 accumulates in a subapical spot suggestive of a Spitzenkörper-like structure, while the polarisome components Spa2 and Bud6 localize to a surface crescent. Here we show that the vesicle-associated protein Sec4 also localizes to a spot, confirming that secretory vesicles accumulate in the putative C. albicans Spitzenkörper. In contrast, exocyst components localize to a surface crescent. Using a combination of fluorescence recovery after photobleaching (FRAP) and fluorescence loss in photobleaching (FLIP) experiments and cytochalasin A to disrupt actin cables, we showed that Spitzenkörper-located proteins are highly dynamic. In contrast, exocyst and polarisome components are stably located at the cell surface. It is thought that in Saccharomyces cerevisiae exocyst components are transported to the cell surface on secretory vesicles along actin cables. If each vesicle carried its own complement of exocyst components, then it would be expected that exocyst components would be as dynamic as Sec4 and would have the same pattern of localization. This is not what we observe in C. albicans. We propose a model in which a stream of vesicles arrives at the tip and accumulates in the Spitzenkörper before onward delivery to the plasma membrane mediated by exocyst and polarisome components that are more stable residents of the cell surface.

Guiding, bending, and splitting of coupled defect surface modes in a surface-wave photonic crystal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Zhen; Gao, Fei; Zhang, Baile, E-mail: blzhang@ntu.edu.sg

2016-01-25

We experimentally demonstrate a type of waveguiding mechanism for coupled surface-wave defect modes in a surface-wave photonic crystal. Unlike conventional spoof surface plasmon waveguides, waveguiding of coupled surface-wave defect modes is achieved through weak coupling between tightly localized defect cavities in an otherwise gapped surface-wave photonic crystal, as a classical wave analogue of tight-binding electronic wavefunctions in solid state lattices. Wave patterns associated with the high transmission of coupled defect surface modes are directly mapped with a near-field microwave scanning probe for various structures including a straight waveguide, a sharp corner, and a T-shaped splitter. These results may find usemore » in the design of integrated surface-wave devices with suppressed crosstalk.« less

Sarcocystis neurona Merozoites Express a Family of Immunogenic Surface Antigens That Are Orthologues of the Toxoplasma gondii Surface Antigens (SAGs) and SAG-Related Sequences†

PubMed Central

Howe, Daniel K.; Gaji, Rajshekhar Y.; Mroz-Barrett, Meaghan; Gubbels, Marc-Jan; Striepen, Boris; Stamper, Shelby

2005-01-01

Sarcocystis neurona is a member of the Apicomplexa that causes myelitis and encephalitis in horses but normally cycles between the opossum and small mammals. Analysis of an S. neurona expressed sequence tag (EST) database revealed four paralogous proteins that exhibit clear homology to the family of surface antigens (SAGs) and SAG-related sequences of Toxoplasma gondii. The primary peptide sequences of the S. neurona proteins are consistent with the two-domain structure that has been described for the T. gondii SAGs, and each was predicted to have an amino-terminal signal peptide and a carboxyl-terminal glycolipid anchor addition site, suggesting surface localization. All four proteins were confirmed to be membrane associated and displayed on the surface of S. neurona merozoites. Due to their surface localization and homology to T. gondii surface antigens, these S. neurona proteins were designated SnSAG1, SnSAG2, SnSAG3, and SnSAG4. Consistent with their homology, the SnSAGs elicited a robust immune response in infected and immunized animals, and their conserved structure further suggests that the SnSAGs similarly serve as adhesins for attachment to host cells. Whether the S. neurona SAG family is as extensive as the T. gondii SAG family remains unresolved, but it is probable that additional SnSAGs will be revealed as more S. neurona ESTs are generated. The existence of an SnSAG family in S. neurona indicates that expression of multiple related surface antigens is not unique to the ubiquitous organism T. gondii. Instead, the SAG gene family is a common trait that presumably has an essential, conserved function(s). PMID:15664946

Sarcocystis neurona merozoites express a family of immunogenic surface antigens that are orthologues of the Toxoplasma gondii surface antigens (SAGs) and SAG-related sequences.

PubMed

Howe, Daniel K; Gaji, Rajshekhar Y; Mroz-Barrett, Meaghan; Gubbels, Marc-Jan; Striepen, Boris; Stamper, Shelby

2005-02-01

Sarcocystis neurona is a member of the Apicomplexa that causes myelitis and encephalitis in horses but normally cycles between the opossum and small mammals. Analysis of an S. neurona expressed sequence tag (EST) database revealed four paralogous proteins that exhibit clear homology to the family of surface antigens (SAGs) and SAG-related sequences of Toxoplasma gondii. The primary peptide sequences of the S. neurona proteins are consistent with the two-domain structure that has been described for the T. gondii SAGs, and each was predicted to have an amino-terminal signal peptide and a carboxyl-terminal glycolipid anchor addition site, suggesting surface localization. All four proteins were confirmed to be membrane associated and displayed on the surface of S. neurona merozoites. Due to their surface localization and homology to T. gondii surface antigens, these S. neurona proteins were designated SnSAG1, SnSAG2, SnSAG3, and SnSAG4. Consistent with their homology, the SnSAGs elicited a robust immune response in infected and immunized animals, and their conserved structure further suggests that the SnSAGs similarly serve as adhesins for attachment to host cells. Whether the S. neurona SAG family is as extensive as the T. gondii SAG family remains unresolved, but it is probable that additional SnSAGs will be revealed as more S. neurona ESTs are generated. The existence of an SnSAG family in S. neurona indicates that expression of multiple related surface antigens is not unique to the ubiquitous organism T. gondii. Instead, the SAG gene family is a common trait that presumably has an essential, conserved function(s).

Protein hydrogen exchange: Testing current models

PubMed Central

Skinner, John J; Lim, Woon K; Bédard, Sabrina; Black, Ben E; Englander, S Walter

2012-01-01

To investigate the determinants of protein hydrogen exchange (HX), HX rates of most of the backbone amide hydrogens of Staphylococcal nuclease were measured by NMR methods. A modified analysis was used to improve accuracy for the faster hydrogens. HX rates of both near surface and well buried hydrogens are spread over more than 7 orders of magnitude. These results were compared with previous hypotheses for HX rate determination. Contrary to a common assumption, proximity to the surface of the native protein does not usually produce fast exchange. The slow HX rates for unprotected surface hydrogens are not well explained by local electrostatic field. The ability of buried hydrogens to exchange is not explained by a solvent penetration mechanism. The exchange rates of structurally protected hydrogens are not well predicted by algorithms that depend only on local interactions or only on transient unfolding reactions. These observations identify some of the present difficulties of HX rate prediction and suggest the need for returning to a detailed hydrogen by hydrogen analysis to examine the bases of structure-rate relationships, as described in the companion paper (Skinner et al., Protein Sci 2012;21:996–1005). PMID:22544567

Generation of patterned cell co-cultures in silicone tubing using a microelectrode technique and electrostatic assembly.

PubMed

Kaji, Hirokazu; Sekine, Soichiro; Hashimoto, Masahiko; Kawashima, Takeaki; Nishizawa, Matsuhiko

2007-01-01

We report a method for producing patterned cell adhesion inside silicone tubing. A platinum needle microelectrode was inserted through the wall of the tubing and an oxidizing agent electrochemically generated at the inserted electrode. This agent caused local detachment of the anti-biofouling heparin layer from the inner surface of the tubing. The cell-adhesive protein fibronectin selectively adsorbed onto the newly exposed surface, making it possible to initiate a localized cell culture. The electrode could be readily set in place without breaking the tubular structure and, importantly, almost no culture solution leaked from the electrode insertion site after the electrode was removed. Ionic adsorption of poly-L-lysine at the tubular region retaining a heparin coating was used to switch the heparin surface from cell-repellent to cell-adhesive, thereby facilitating the adhesion of a second cell type. The combination of the electrode-based technique with electrostatic deposition enabled the formation of patterned co-cultures within the semi-closed tubular structure. The controlled co-cultures inside the elastic tubing should be of value for cell-cell interaction studies following application of chemical or mechanical stimuli and for tissue engineering-based bioreactors.

DOE Office of Scientific and Technical Information (OSTI.GOV)

H.E. Mynick, P. Xanthopoulos and A.H. Boozer

Using the nonlinear gyrokinetic code package GENE/GIST, we study the turbulent transport in a broad family of stellarator designs, to understand the geometry-dependence of the microturbulence. By using a set of flux tubes on a given flux surface, we construct a picture of the 2D structure of the microturbulence over that surface, and relate this to relevant geometric quantities, such as the curvature, local shear, and effective potential in the Schrodinger-like equation governing linear drift modes.

Molecular orientation in a dielectric liquid-vapor interphase

NASA Astrophysics Data System (ADS)

Chacón, E.; Mederos, L.; Navascués, G.; Tarazona, P.

1985-04-01

The density functional theory of Chacón et al. is used to study the molecular orientation in an interphase of a weak dipolar fluid. Explicit expressions are obtained using standard perturbation techniques. Molecular orientation, local susceptibility, and the Gibbsean surface susceptibility are evaluated for a Stockmayer model of dipolar fluid. The effect of the surface structure on the bulk ferroelectric transition is discussed in the light of the present theory and the numerical results.

Remote sensing of ocean wave spectra by interferometric synthetic aperture radar

NASA Technical Reports Server (NTRS)

Marom, M.; Thornton, E. B.; Goldstein, R. M.; Shemer, L.

1990-01-01

Ocean surface waves can be clearly observed by SAR in the interferometric configuration (INSAR) due to the ability of INSAR to provide images of the local surface velocity field. It is shown here that INSAR can be used to obtain wavenumber spectra that are in agreement with power spectra measured in situ. This new method has considerable potential to provide instantaneous spatial information about the structure of ocean wave fields.

Controlled electron doping into metallic atomic wires: Si(111)4×1-In

NASA Astrophysics Data System (ADS)

Morikawa, Harumo; Hwang, C. C.; Yeom, Han Woong

2010-02-01

We demonstrate the controllable electron doping into metallic atomic wires, indium wires self-assembled on the Si(111) surface, which feature one-dimensional (1D) band structure and temperature-driven metal-insulator transition. The electron filling of 1D metallic bands is systematically increased by alkali-metal adsorption, which, in turn, tunes the macroscopic property, that is, suppresses the metal-insulator transition. On the other hand, the dopant atoms induce a local lattice distortion without a band-gap opening, leading to a microscopic phase separation on the surface. The distinct bifunctional, electronic and structural, roles of dopants in different length scales are thus disclosed.

Local structure distortion induced by Ti dopants boosting the pseudocapacitance of RuO2-based supercapacitors.

PubMed

Chen, I-Li; Wei, Yu-Chen; Lu, Kueih-Tzu; Chen, Tsan-Yao; Hu, Chi-Chang; Chen, Jin-Ming

2015-10-07

Binary oxides with atomic ratios of Ru/Ti = 90/10, 70/30, and 50/50 were fabricated using H2O2-oxidative precipitation with the assistance of a cetyltrimethylammonium bromide (CTAB) template, followed by a thermal treatment at 200 °C. The characteristics of electron structure and local structure extracted from X-ray absorption spectroscopy (XAS) and transmission electron microscopy (TEM) analyses indicate that incorporation of Ti into the RuO2 lattice produces not only the local structural distortion of the RuO6 octahedra in (Ru-Ti)O2 with an increase in the central Ru-Ru distance but also a local crystallization of RuO2. Among the three binary oxides studied, (Ru70-Ti30)O2 exhibits a capacitance improvement of about 1.4-fold relative to the CTAB-modified RuO2, mainly due to the enhanced crystallinity of the distorted RuO6 structure rather than the surface area effect. Upon increasing the extent of Ti doping, the deteriorated supercapacitive performance of (Ru50-Ti50)O2 results from the formation of localized nano-clusters of TiO2 crystallites. These results provide insight into the important role of Ti doping in RuO2 that boosts the pseudocapacitive performance for RuO2-based supercapacitors. The present result is crucial for the design of new binary oxides for supercapacitor applications with extraordinary performance.

Weathering and precipitation after meteorite impact of Ni, Cr, Fe, Ca and Mn in K-T boundary clays from Stevns Klint

NASA Astrophysics Data System (ADS)

Miyano, Yumiko; Yoshiasa, Akira; Tobase, Tsubasa; Isobe, Hiroshi; Hongu, Hidetomo; Okube, Maki; Nakatsuka, Akihiko; Sugiyama, Kazumasa

2016-05-01

Ni, Cr, Fe, Ca and Mn K-edge XANES and EXAFS spectra were measured on K-T boundary clays from Stevns Klint in Denmark. According to XANES spectra and EXAFS analyses, the local structures of Ni, Cr and Fe in K-T boundary clays is similar to Ni(OH)2, Cr2O3 and FeOOH, respectively. It is assumed that the Ni, Cr and Fe elements in impact related glasses is changing into stable hydrate and oxide by the weathering and diagenesis at the surface of the Earth. Ca in K-T boundary clays maintains the diopside-like structure. Local structure of Ca in K-T clays seems to keep information on the condition at meteorite impact. Mn has a local structure like MnCO3 with divalent state. It is assumed that the origin on low abundant of Mn in the Fe-group element in K-T clays was the consumption by life activity and the diffusion to other parts.

Data-Driven Learning of Total and Local Energies in Elemental Boron

NASA Astrophysics Data System (ADS)

Deringer, Volker L.; Pickard, Chris J.; Csányi, Gábor

2018-04-01

The allotropes of boron continue to challenge structural elucidation and solid-state theory. Here we use machine learning combined with random structure searching (RSS) algorithms to systematically construct an interatomic potential for boron. Starting from ensembles of randomized atomic configurations, we use alternating single-point quantum-mechanical energy and force computations, Gaussian approximation potential (GAP) fitting, and GAP-driven RSS to iteratively generate a representation of the element's potential-energy surface. Beyond the total energies of the very different boron allotropes, our model readily provides atom-resolved, local energies and thus deepened insight into the frustrated β -rhombohedral boron structure. Our results open the door for the efficient and automated generation of GAPs, and other machine-learning-based interatomic potentials, and suggest their usefulness as a tool for materials discovery.

Data-Driven Learning of Total and Local Energies in Elemental Boron.

PubMed

Deringer, Volker L; Pickard, Chris J; Csányi, Gábor

2018-04-13

The allotropes of boron continue to challenge structural elucidation and solid-state theory. Here we use machine learning combined with random structure searching (RSS) algorithms to systematically construct an interatomic potential for boron. Starting from ensembles of randomized atomic configurations, we use alternating single-point quantum-mechanical energy and force computations, Gaussian approximation potential (GAP) fitting, and GAP-driven RSS to iteratively generate a representation of the element's potential-energy surface. Beyond the total energies of the very different boron allotropes, our model readily provides atom-resolved, local energies and thus deepened insight into the frustrated β-rhombohedral boron structure. Our results open the door for the efficient and automated generation of GAPs, and other machine-learning-based interatomic potentials, and suggest their usefulness as a tool for materials discovery.

Localization, correlation, and visualization of electroencephalographic surface electrodes and brain anatomy in epilepsy studies

NASA Astrophysics Data System (ADS)

Brinkmann, Benjamin H.; O'Brien, Terence J.; Robb, Richard A.; Sharbrough, Frank W.

1997-05-01

Advances in neuroimaging have enhanced the clinician's ability to localize the epileptogenic zone in focal epilepsy, but 20-50 percent of these cases still remain unlocalized. Many sophisticated modalities have been used to study epilepsy, but scalp electrode recorded electroencephalography is particularly useful due to its noninvasive nature and excellent temporal resolution. This study is aimed at specific locations of scalp electrode EEG information for correlation with anatomical structures in the brain. 3D position localizing devices commonly used in virtual reality systems are used to digitize the coordinates of scalp electrodes in a standard clinical configuration. The electrode coordinates are registered with a high- resolution MRI dataset using a robust surface matching algorithm. Volume rendering can then be used to visualize the electrodes and electrode potentials interpolated over the scalp. The accuracy of the coordinate registration is assessed quantitatively with a realistic head phantom.

The hazard map of ML6.6 0206 Meinong earthquake near Guanmiao and its Neotectonic implication

NASA Astrophysics Data System (ADS)

Chung, L. H.; Shyu, J. B. H.; Huang, M. H.; Yang, K. M.; Le Beon, M.; Lee, Y. H.; Chuang, R.; Yi, D.

2016-12-01

The serious damage was occurred in SW Taiwan by ML 6.6 0206 Meinong earthquake. Based on InSAR result, 10 cm oval-raised surface deformation is 15 km away from its epicenter, and two obviously N-S trend sharp phase change nearby Guanmiao area. Our field investigation shows bulling damage and surface fracture are high related with the two sharp phase change. Here, we perform the detailed shallow underground geometry by using reflection seismic data, geologic data, and field hazard investigation. This N-S trend surface deformation may be induced by local shallow folding, while the huge uplift west of Guanmiao may be related with pure shear deformation of thick clayey Gutingkeng (GTK) Formation. Our results imply that not only a moderate lower crustal earthquake can trigger active structure at shallower depth, but also those minor shallow active structures are occurred serious damage and surface deformation.

Simulating the Surface Relief of Nanoaerosols Obtained via the Rapid Cooling of Droplets

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.; Zaitseva, E. S.; Rabinovich, A. B.

2018-03-01

An approach is formulated that theoretically describes the structure of a rough surface of small aerosol particles obtained from a liquid droplet upon its rapid cooling. The problem consists of two stages. In the first stage, a concentration profile of the droplet-vapor transition region is calculated. In the second stage, local fractions of vacant sites and their pairs are found on the basis of this profile, and the rough structure of a frozen droplet surface transitioning to the solid state is calculated. Model parameters are the temperature of the initial droplet and those of the lateral interaction between droplet atoms. Information on vacant sites inside the region of transition allows us to identify adsorption centers and estimate the monolayer capacity, compared to that of the total space of the region of transition. The approach is oriented toward calculating adsorption isotherms on real surfaces.

Surface effects of vapour-liquid-solid driven Bi surface droplets formed during molecular-beam-epitaxy of GaAsBi

PubMed Central

Steele, J. A.; Lewis, R. A.; Horvat, J.; Nancarrow, M. J. B.; Henini, M.; Fan, D.; Mazur, Y. I.; Schmidbauer, M.; Ware, M. E.; Yu, S.-Q.; Salamo, G. J.

2016-01-01

Herein we investigate a (001)-oriented GaAs1−xBix/GaAs structure possessing Bi surface droplets capable of catalysing the formation of nanostructures during Bi-rich growth, through the vapour-liquid-solid mechanism. Specifically, self-aligned “nanotracks” are found to exist trailing the Bi droplets on the sample surface. Through cross-sectional high-resolution transmission electron microscopy the nanotracks are revealed to in fact be elevated above surface by the formation of a subsurface planar nanowire, a structure initiated mid-way through the molecular-beam-epitaxy growth and embedded into the epilayer, via epitaxial overgrowth. Electron microscopy studies also yield the morphological, structural, and chemical properties of the nanostructures. Through a combination of Bi determination methods the compositional profile of the film is shown to be graded and inhomogeneous. Furthermore, the coherent and pure zincblende phase property of the film is detailed. Optical characterisation of features on the sample surface is carried out using polarised micro-Raman and micro-photoluminescence spectroscopies. The important light producing properties of the surface nanostructures are investigated through pump intensity-dependent micro-PL measurements, whereby relatively large local inhomogeneities are revealed to exist on the epitaxial surface for important optical parameters. We conclude that such surface effects must be considered when designing and fabricating optical devices based on GaAsBi alloys. PMID:27377213

Topographic control of mat-surface structures evolution: Examples from modern evaporitic carbonate (Abu Dhabi) and evaporitic siliciclastic (Tunisia) tidal flats.

NASA Astrophysics Data System (ADS)

Hafid Bouougri, El; Porada, Hubertus

2010-05-01

In terms of optimal light utilization, mat surfaces ideally are flat. In nature, however, flat mat surfaces are observed rarely or in restricted patches only. Rather they are shaped by a variety of linear and subcircular to irregular protrusions at various scales, including overgrown upturned crack margins, bulges (‘petees'), domes (‘blisters' and ‘pustules'), reticulate networks with tufts and pinnacles etc. These features are so characteristic that ‘mat types' have been established according to their prevalence, e.g., film, flat, smooth, crinkle, blister, tufted, cinder, mammilate, pustular and polygonal mats (Kendall and Skipwith, 1969; Logan et al., 1974). Responsible for the development of such mat surface features are environmental (physical and chemical) factors and, in reaction, the opportunistic growth behaviour of the participating bacterial taxa. Theoretically, a ‘juvenile' mat may be assumed as being flat, evolving into various forms with typical surface morphologies according to environmental impacts and respective bacterial reactions. Observations in the Abu Dhabi evaporitic carbonate tidal flats and Tunisian evaporitic siliciclastic tidal flats demonstrate that topography plays a fundamental role, both on the large scale of the tidal flat and on the small scale of mat surface morphology. It controls, together with related factors like, e.g., frequency of tidal flooding; duration of water cover; frequency and duration of subaerial exposure, the spatial distribution and the temporal evolution of mat surface structures. On the tidal flat scale, topographic differences result a priori from its seaward gradient and may arise additionally from physical processes which may modify the substrate surface and produce in the intertidal and lower supratidal zones narrow creeks and shallow depressions meandering perpendicular to the slope. Within a wide tidal flat without local topographic changes in the tidal zones, mat surface structures display a typical shore-parallel zonality. In contrast, in tidal flats with slight changes in topography, the typical shore-parallel zonality appears disturbed mainly along the intertidal and lower supratidal zones. The mat surface structures within each tidal zone show local and lateral transitions but all evolve from an incipient flat or polygonal mat. On the mat scale, microtopographic differences are created by the mats themselves, e.g., in the form of upturned crack margins, bulges and domes. All these are small-scale topographic highs that influence the distribution of microbial activity and mat growth dynamics. In the Abu Dhabi area it is observed that smooth or polygonal mats may grade temporally into mammilate, cinder or pustular and tufted mats along an evolutionary path controlled by preferred growth along bulges and upturned crack margins. A similar temporal evolution appears in the intertidal and supratidal zones in Tunisia where local changes on mat-surface induce a variety of mat-growth struc¬tures on and along upturned crack margins, gas domes and isolated to polygonal bulges and petee ridges. References Kendall C.G.St.C, Skipwith, P.A.d'E. (1968) Recent algal mats of a Persian gulf lagoon. J. Sedim. Res., 38, 1040-1058. Logan B.W. Hoffman P. Gebelein, C.D. (1974) Algal mats, cryptalgal fabrics, and structures, Hamelin Pool, Western Australia. AAPG Mem., 22, 140-194.

Collaborative research in tunneling and field emission pumped surface wave local oscillators and amplifiers for infrared and submillimeter wavelengths under director's discretionary fund

NASA Technical Reports Server (NTRS)

Gustafson, T. K.

1982-01-01

Progress is reported in work towards the development of surface wave sources for the infrared and sub-millimeter portion of the spectrum to be based upon electron pumping by tunneling electrons in metal-barrier-metal or metal-barrier-semiconductor devices. Tunneling phenomena and the coupling of radiation to tunnel junctions were studied. The propagation characteristics of surface electro-magnetic modes in metal-insulator-p(++) semiconductor structures as a function of frequency were calculated. A model for the gain process based upon Tucker's formalism was developed and used to estimate what low frequency gain might be expected from such structures. The question of gain was addressed from a more fundamental viewpoint using the method of Lasher and Stern.

Imaging the surface morphology, chemistry and conductivity of LiNi 1/3 Fe 1/3 Mn 4/3 O 4 crystalline facets using scanning transmission X-ray microscopy

DOE PAGES

Zhou, Jigang; Wang, Jian; Cutler, Jeffrey; ...

2016-07-26

We have employed scanning transmission X-ray microscopy (STXM) using the X-ray fluorescence mode in order to elucidate the chemical structures at Ni, Fe, Mn and O sites from the (111) and (100) facets of micron-sized LiNi 1/3Fe 1/3Mn 4/3O 4 energy material particles. Furthermore, STXM imaging using electron yield mode has mapped out the surface conductivity of the crystalline particles. Our study presents a novel approach that visualizes local element segregation, chemistry and conductivity variation among different crystal facets, which will assist further tailoring of the morphology and surface structure of this high voltage spinel lithium ion battery cathode material.

Cerebral atrophy in elderly with subjective memory complaints.

PubMed

Palm, Walter M; Ferrarini, Luca; van der Flier, Wiesje M; Westendorp, Rudi G J; Bollen, Eduard L E M; Middelkoop, Huub A M; Milles, Julien R; van der Grond, Jeroen; van Buchem, Mark A

2013-08-01

To evaluate ventricular shape differences along the complete surface of the lateral and third ventricles of persons with subjective memory complaints (MC). We included 28 controls and 21 persons with MC. FLAIR, T2, and PD-weighted brain MRI scans were acquired at 1.5 Tesla, followed by semi-automated segmentation of the lateral and third ventricles, and local shape difference analysis based on growing and adaptive meshes. Ventricular meshes were used to highlight local areas with significant differences between controls and persons with MC, determined by permutation tests with a predefined threshold (P = 0.01). Compared with control subjects, relevant differences were found in the shape of the ventricular surface adjacent to the thalamus and corona radiata in persons with MC. Before correction for multiple comparisons, relevant differences were also found in the shape of the ventricular surface adjacent to the corpus callosum, hippocampus, and amydala. Our findings suggest the presence of localized structural brain differences in patients with subjective memory complaints in the thalamus and the corona radiata. Copyright © 2013 Wiley Periodicals, Inc.

Atomic-Scale Fingerprint of Mn Dopant at the Surface of Sr3(Ru1−xMnx)2O7

PubMed Central

Li, Guorong; Li, Qing; Pan, Minghu; Hu, Biao; Chen, Chen; Teng, Jing; Diao, Zhenyu; Zhang, Jiandi; Jin, Rongying; Plummer, E. W.

2013-01-01

Chemical doping in materials is known to give rise to emergent phenomena. These phenomena are extremely difficult to predict a priori, because electron-electron interactions are entangled with local environment of assembled atoms. Scanning tunneling microscopy and low energy electron diffraction are combined to investigate how the local electronic structure is correlated with lattice distortion on the surface of Sr3(Ru1−xMnx)2O7, which has double-layer building blocks formed by (Ru/Mn)O6 octahedra with rotational distortion. The presence of doping-dependent tilt distortion of (Ru/Mn)O6 octahedra at the surface results in a C2v broken symmetry in contrast with the bulk C4v counterpart. It also enables us to observe two Mn sites associated with the octahedral rotation in the bulk through the “chirality” of local electronic density of states surrounding Mn, which is randomly distributed. These results serve as fingerprint of chemical doping on the atomic scale. PMID:24108411

Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis

DOE PAGES

Belianinov, Alex; Panchapakesan, G.; Lin, Wenzhi; ...

2014-12-02

Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe0.55Se0.45 (Tc = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe1 x Sex structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified by their electronic signaturemore » and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces.« less

Localized electronic structures of graphene oxide studied using scanning tunneling microscopy and spectroscopy.

PubMed

Katano, Satoshi; Wei, Tao; Sasajima, Takumi; Kasama, Ryuhei; Uehara, Yoichi

2018-06-21

We have used scanning tunneling microscopy (STM) to elucidate the nanoscale electronic structures of graphene oxide (GO). The unreduced GO layer was imaged using STM without reduction processes when deposited on a Au(111) surface covered with an octanethiolate self-assembled monolayer (C8S-SAM). The STM image of the GO sheet exhibits a grainy structure having a thickness of about 1 nm, which is in good agreement with the previous results obtained using atomic force microscopy (AFM). We found that the C8S-SAM suppresses the adsorption of water remaining on the substrate, which would be important to accomplish the nanoscale imaging of the unreduced GO by STM. Furthermore, we successfully detected the π and π* states localized in the GO sheet using scanning tunneling spectroscopy (STS). The π-π* gap energy and the gap center are not uniform within the GO sheet, indicating the existence of various sizes of the sp2 domain and evidence for the local electronic doping by the substituents.

Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belianinov, Alex, E-mail: belianinova@ornl.gov; Ganesh, Panchapakesan; Lin, Wenzhi

2014-12-01

Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe{sub 0.55}Se{sub 0.45} (T{sub c} = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe{sub 1−x}Se{sub x} structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified bymore » their electronic signature and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces.« less

Direct k-space mapping of the electronic structure in an oxide-oxide interface.

PubMed

Berner, G; Sing, M; Fujiwara, H; Yasui, A; Saitoh, Y; Yamasaki, A; Nishitani, Y; Sekiyama, A; Pavlenko, N; Kopp, T; Richter, C; Mannhart, J; Suga, S; Claessen, R

2013-06-14

The interface between LaAlO(3) and SrTiO(3) hosts a two-dimensional electron system of itinerant carriers, although both oxides are band insulators. Interface ferromagnetism coexisting with superconductivity has been found and attributed to local moments. Experimentally, it has been established that Ti 3d electrons are confined to the interface. Using soft x-ray angle-resolved resonant photoelectron spectroscopy we have directly mapped the interface states in k space. Our data demonstrate a charge dichotomy. A mobile fraction contributes to Fermi surface sheets, whereas a localized portion at higher binding energies is tentatively attributed to electrons trapped by O vacancies in the SrTiO(3). While photovoltage effects in the polar LaAlO(3) layers cannot be excluded, the apparent absence of surface-related Fermi surface sheets could also be fully reconciled in a recently proposed electronic reconstruction picture where the built-in potential in the LaAlO(3) is compensated by surface O vacancies serving also as a charge reservoir.

Determination of Protein Surface Hydration by Systematic Charge Mutations

NASA Astrophysics Data System (ADS)

Yang, Jin; Jia, Menghui; Qin, Yangzhong; Wang, Dihao; Pan, Haifeng; Wang, Lijuan; Xu, Jianhua; Zhong, Dongping; Dongping Zhong Collaboration; Jianhua Xu Collaboration

Protein surface hydration is critical to its structural stability, flexibility, dynamics and function. Recent observations of surface solvation on picosecond time scales have evoked debate on the origin of such relatively slow motions, from hydration water or protein charged sidechains, especially with molecular dynamics simulations. Here, we used a unique nuclease with a single tryptophan as a local probe and systematically mutated neighboring three charged residues to differentiate the contributions from hydration water and charged sidechains. By mutations of alternative one and two and all three charged residues, we observed slight increases in the total tryptophan Stokes shifts with less neighboring charged residue(s) and found insensitivity of charged sidechains to the relaxation patterns. The dynamics is correlated with hydration water relaxation with the slowest time in a dense charged environment and the fastest time at a hydrophobic site. On such picosecond time scales, the protein surface motion is restricted. The total Stokes shifts are dominantly from hydration water relaxation and the slow dynamics is from water-driven relaxation, coupled with local protein fluctuations.

Predicting Catalytic Activity of Nanoparticles by a DFT-Aided Machine-Learning Algorithm.

PubMed

Jinnouchi, Ryosuke; Asahi, Ryoji

2017-09-07

Catalytic activities are often dominated by a few specific surface sites, and designing active sites is the key to realize high-performance heterogeneous catalysts. The great triumphs of modern surface science lead to reproduce catalytic reaction rates by modeling the arrangement of surface atoms with well-defined single-crystal surfaces. However, this method has limitations in the case for highly inhomogeneous atomic configurations such as on alloy nanoparticles with atomic-scale defects, where the arrangement cannot be decomposed into single crystals. Here, we propose a universal machine-learning scheme using a local similarity kernel, which allows interrogation of catalytic activities based on local atomic configurations. We then apply it to direct NO decomposition on RhAu alloy nanoparticles. The proposed method can efficiently predict energetics of catalytic reactions on nanoparticles using DFT data on single crystals, and its combination with kinetic analysis can provide detailed information on structures of active sites and size- and composition-dependent catalytic activities.

Mucosal immunoglobulins at respiratory surfaces mark an ancient association that predates the emergence of tetrapods

PubMed Central

Xu, Zhen; Takizawa, Fumio; Parra, David; Gómez, Daniela; von Gersdorff Jørgensen, Louise; LaPatra, Scott E.; Sunyer, J. Oriol

2016-01-01

Gas-exchange structures are critical for acquiring oxygen, but they also represent portals for pathogen entry. Local mucosal immunoglobulin responses against pathogens in specialized respiratory organs have only been described in tetrapods. Since fish gills are considered a mucosal surface, we hypothesized that a dedicated mucosal immunoglobulin response would be generated within its mucosa on microbial exposure. Supporting this hypothesis, here we demonstrate that following pathogen exposure, IgT+ B cells proliferate and generate pathogen-specific IgT within the gills of fish, thus providing the first example of locally induced immunoglobulin in the mucosa of a cold-blooded species. Moreover, we demonstrate that gill microbiota is predominantly coated with IgT, thus providing previously unappreciated evidence that the microbiota present at a respiratory surface of a vertebrate is recognized by a mucosal immunoglobulin. Our findings indicate that respiratory surfaces and mucosal immunoglobulins are part of an ancient association that predates the emergence of tetrapods. PMID:26869478

A novel 3D shape descriptor for automatic retrieval of anatomical structures from medical images

NASA Astrophysics Data System (ADS)

Nunes, Fátima L. S.; Bergamasco, Leila C. C.; Delmondes, Pedro H.; Valverde, Miguel A. G.; Jackowski, Marcel P.

2017-03-01

Content-based image retrieval (CBIR) aims at retrieving from a database objects that are similar to an object provided by a query, by taking into consideration a set of extracted features. While CBIR has been widely applied in the two-dimensional image domain, the retrieval of3D objects from medical image datasets using CBIR remains to be explored. In this context, the development of descriptors that can capture information specific to organs or structures is desirable. In this work, we focus on the retrieval of two anatomical structures commonly imaged by Magnetic Resonance Imaging (MRI) and Computed Tomography (CT) techniques, the left ventricle of the heart and blood vessels. Towards this aim, we developed the Area-Distance Local Descriptor (ADLD), a novel 3D local shape descriptor that employs mesh geometry information, namely facet area and distance from centroid to surface, to identify shape changes. Because ADLD only considers surface meshes extracted from volumetric medical images, it substantially diminishes the amount of data to be analyzed. A 90% precision rate was obtained when retrieving both convex (left ventricle) and non-convex structures (blood vessels), allowing for detection of abnormalities associated with changes in shape. Thus, ADLD has the potential to aid in the diagnosis of a wide range of vascular and cardiac diseases.

The vibro-acoustic response and analysis of a full-scale aircraft fuselage section for interior noise reduction.

PubMed

Herdic, Peter C; Houston, Brian H; Marcus, Martin H; Williams, Earl G; Baz, Amr M

2005-06-01

The surface and interior response of a Cessna Citation fuselage section under three different forcing functions (10-1000 Hz) is evaluated through spatially dense scanning measurements. Spatial Fourier analysis reveals that a point force applied to the stiffener grid provides a rich wavenumber response over a broad frequency range. The surface motion data show global structural modes (approximately < 150 Hz), superposition of global and local intrapanel responses (approximately 150-450 Hz), and intrapanel motion alone (approximately > 450 Hz). Some evidence of Bloch wave motion is observed, revealing classical stop/pass bands associated with stiffener periodicity. The interior response (approximately < 150 Hz) is dominated by global structural modes that force the interior cavity. Local intrapanel responses (approximately > 150 Hz) of the fuselage provide a broadband volume velocity source that strongly excites a high density of interior modes. Mode coupling between the structural response and the interior modes appears to be negligible due to a lack of frequency proximity and mismatches in the spatial distribution. A high degree-of-freedom finite element model of the fuselage section was developed as a predictive tool. The calculated response is in good agreement with the experimental result, yielding a general model development methodology for accurate prediction of structures with moderate to high complexity.

Taxon interactions control the distributions of cryoconite bacteria colonizing a High Arctic ice cap.

PubMed

Gokul, Jarishma K; Hodson, Andrew J; Saetnan, Eli R; Irvine-Fynn, Tristram D L; Westall, Philippa J; Detheridge, Andrew P; Takeuchi, Nozomu; Bussell, Jennifer; Mur, Luis A J; Edwards, Arwyn

2016-08-01

Microbial colonization of glacial ice surfaces incurs feedbacks which affect the melting rate of the ice surface. Ecosystems formed as microbe-mineral aggregates termed cryoconite locally reduce ice surface albedo and represent foci of biodiversity and biogeochemical cycling. Consequently, greater understanding the ecological processes in the formation of functional cryoconite ecosystems upon glacier surfaces is sought. Here, we present the first bacterial biogeography of an ice cap, evaluating the respective roles of dispersal, environmental and biotic filtration occurring at local scales in the assembly of cryoconite microbiota. 16S rRNA gene amplicon semiconductor sequencing of cryoconite colonizing a Svalbard ice cap coupled with digital elevation modelling of physical parameters reveals the bacterial community is dominated by a ubiquitous core of generalist taxa, with evidence for a moderate pairwise distance-decay relationship. While geographic position and melt season duration are prominent among environmental predictors of community structure, the core population of taxa appears highly influential in structuring the bacterial community. Taxon co-occurrence network analysis reveals a highly modular community structured by positive interactions with bottleneck taxa, predominantly Actinobacteria affiliated to isolates from soil humus. In contrast, the filamentous cyanobacterial taxon (assigned to Leptolyngbya/Phormidesmis pristleyi) which dominates the community and binds together granular cryoconite are poorly connected to other taxa. While our study targeted one ice cap, the prominent role of generalist core taxa with close environmental relatives across the global cryosphere indicate discrete roles for cosmopolitan Actinobacteria and Cyanobacteria as respective keystone taxa and ecosystem engineers of cryoconite ecosystems colonizing ice caps. © 2016 John Wiley & Sons Ltd.

Review of 2D superconductivity: the ultimate case of epitaxial monolayers

NASA Astrophysics Data System (ADS)

Brun, Christophe; Cren, Tristan; Roditchev, Dimitri

2017-01-01

The purpose of this review is to focus from an experimental point-of-view on the new physical properties of some of the thinnest superconducting films that can be fabricated and studied in situ nowadays with state-of-the-art methods. An important characteristic of the films we address is that the underlying electronic system forms a two-dimensional electron gas (2DEG). Up to now there are only few of these systems. Such true 2D superconductors can be divided into two classes: surface-confined or interface-confined films. Because the second types of films are burried below the surface, they are not accessible to purely surface-sensitive techniques like angular-resolved photoemission spectroscopy (ARPES) or scanning tunneling spectroscopy (STS). As a consequence the bandstructure characteristics of the 2DEG cannot be probed nor the local superconducting properties. On the other hand, in situ prepared surface-confined films are nowadays accessible not only to ARPES and STS but also to electrical transport measurements. As a consequence surface-confined systems represent at present the best archetypes on which can be summarized the new properties emerging in ultimately thin superconducting films hosting a 2DEG, probed by both macroscopic and microscopic measurement techniques. The model system we will widely refer to consists of a single atomic plane of a conventional superconductor, like for example lead (Pb), grown on top of a semiconducting substrate, like Si(111). In the introductory part 1 we first introduce the topic and give historical insights into this field. Then in the section 2, we introduce useful concepts worked out in studies of so-called ‘granular’ and ‘homogeneous’ superconducting thin films that will be necessary to understand the role of non-magnetic disorder on 2DEG superconductors. In this section, we also briefly review the superconducting properties of crystalline Pb/Si(111) ultrathin films grown under ultrahigh vacuum (UHV) conditions in order to illustrate their specific properties related to quantum-size effects. In the next section 3 we review the growth methods and structural properties of the presented 2DEG surface-confined superconductors. In section 4, we review the electronic structure and Fermi surface properties as measured by macroscopic ARPES and confront them to ab initio DFT calculations based on the characterized atomic structures of the monolayers. The following section 5 reviews the macroscopic properties inferred from in situ electrical transport measurements methods, including attempts to study the Berezinsky-Kosterlitz-Thouless 2D regime. In the last section 6, we summarize the emerging local spectroscopic properties measured by STS. These latter demonstrate variations of the local superconducting properties at a scale much shorter than the superconducting coherence length due to a combined effect of non-magnetic disorder and two-dimensionality. Further peculiar local spectroscopic effects are presented giving evidence for the presence of a mixed singlet-triplet superconducting order parameter induced by the presence of a strong Rashba spin-orbit coupling term at the surface. These local signatures will be discussed along with ARPES and transport measurements in parallel high magnetic field on closely related systems. Finally, we present in anisotropic Pb and In monolayers the peculiar role played by atomic steps on vortex properties, leading to the observation by STS of mixed Abrikosov-Josephson vortices in agreement with in situ macroscopic transport measurements. From the overview of all recent experimental and theoretical results it appears that these surface 2D superconductors, such as one monolayer of Pb on Si(111), are ideal templates to engineer and realize topological superconductivity.

Detection and localization capability of an urban seismic sinkhole monitoring network

NASA Astrophysics Data System (ADS)

Becker, Dirk; Dahm, Torsten; Schneider, Fabian

2017-04-01

Microseismic events linked to underground processes in sinkhole areas might serve as precursors to larger mass dislocation or rupture events which can cause felt ground shaking or even structural damage. To identify these weak and shallow events, a sensitive local seismic monitoring network is needed. In case of an urban environment the performance of local monitoring networks is severely compromised by the high anthropogenic noise level. We study the detection and localization capability of such a network, which is already partly installed in the urban area of the city of Hamburg, Germany, within the joint project SIMULTAN (http://www.gfz-potsdam.de/en/section/near-surface-geophysics/projects/simultan/). SIMULTAN aims to monitor a known sinkhole structure and gain a better understanding of the underlying processes. The current network consists of six surface stations installed in the basement of private houses and underground structures of a research facility (DESY - Deutsches Elektronen Synchrotron). During the started monitoring campaign since 2015, no microseismic events could be unambiguously attributed to the sinkholes. To estimate the detection and location capability of the network, we calculate synthetic waveforms based on the location and mechanism of former events in the area. These waveforms are combined with the recorded urban seismic noise at the station sites. As detection algorithms a simple STA/LTA trigger and a more sophisticated phase detector are used. While the STA/LTA detector delivers stable results and is able to detect events with a moment magnitude as low as 0.35 at a distance of 1.3km from the source even under the present high noise conditions the phase detector is more sensitive but also less stable. It should be stressed that due to the local near surface conditions of the wave propagation the detections are generally performed on S- or surface waves and not on P-waves, which have a significantly lower amplitude. Due to the often emergent onsets of the seismic phases of sinkhole events and the high noise conditions the localization capability of the network is assessed by a stacking approach of characteristic waveforms (STA/LTA traces) in addition to traditional estimates based on travel time uncertainties and network geometry. Also the effect of a vertical array of borehole sensors as well as a small scale surface array on the location accuracy is investigated. Due to the expected, rather low frequency character of the seismic signals arrays with a small aperture due to the required close proximity to the source exhibit considerable uncertainty in the determination of the azimuth of the incoming wavefront, but can contribute to better constrain the event location. Future borehole stations, apart from significantly reducing the detection threshold, would also significantly reduce the location uncertainty. In addition, the synthetic data sets created for this study can also be used to better constrain the magnitudes of the microseismic events by deriving attenuation relations for the surface waves of shallow events encountered in the sinkhole environment. This work has been funded by the German 'Geotechnologien' project SIMULTAN (BMBF03G0737A).

Local Chemical Ordering and Negative Thermal Expansion in PtNi Alloy Nanoparticles.

PubMed

Li, Qiang; Zhu, He; Zheng, Lirong; Fan, Longlong; Wang, Na; Rong, Yangchun; Ren, Yang; Chen, Jun; Deng, Jinxia; Xing, Xianran

2017-12-13

An atomic insight into the local chemical ordering and lattice strain is particular interesting to recent emerging bimetallic nanocatalysts such as PtNi alloys. Here, we reported the atomic distribution, chemical environment, and lattice thermal evolution in full-scale structural description of PtNi alloy nanoparticles (NPs). The different segregation of elements in the well-faceted PtNi nanoparticles is convinced by extended X-ray absorption fine structure (EXAFS). Atomic pair distribution function (PDF) study evidences the coexistence of the face-centered cubic and tetragonal ordering parts in the local environment of PtNi nanoparticles. Further reverse Monte Carlo (RMC) simulation with PDF data obviously exposed the segregation as Ni and Pt in the centers of {111} and {001} facets, respectively. Layer-by-layer statistical analysis up to 6 nm for the local atomic pairs revealed the distribution of local tetragonal ordering on the surface. This local coordination environment facilitates the distribution of heteroatomic Pt-Ni pairs, which plays an important role in the negative thermal expansion of Pt 41 Ni 59 NPs. The present study on PtNi alloy NPs from local short-range coordination to long-range average lattice provides a new perspective on tailoring physical properties in nanomaterials.

Multivariate Tensor-based Morphometry on Surfaces: Application to Mapping Ventricular Abnormalities in HIV/AIDS

PubMed Central

Wang, Yalin; Zhang, Jie; Gutman, Boris; Chan, Tony F.; Becker, James T.; Aizenstein, Howard J.; Lopez, Oscar L.; Tamburo, Robert J.; Toga, Arthur W.; Thompson, Paul M.

2010-01-01

Here we developed a new method, called multivariate tensor-based surface morphometry (TBM), and applied it to study lateral ventricular surface differences associated with HIV/AIDS. Using concepts from differential geometry and the theory of differential forms, we created mathematical structures known as holomorphic one-forms, to obtain an efficient and accurate conformal parameterization of the lateral ventricular surfaces in the brain. The new meshing approach also provides a natural way to register anatomical surfaces across subjects, and improves on prior methods as it handles surfaces that branch and join at complex 3D junctions. To analyze anatomical differences, we computed new statistics from the Riemannian surface metrics - these retain multivariate information on local surface geometry. We applied this framework to analyze lateral ventricular surface morphometry in 3D MRI data from 11 subjects with HIV/AIDS and 8 healthy controls. Our method detected a 3D profile of surface abnormalities even in this small sample. Multivariate statistics on the local tensors gave better effect sizes for detecting group differences, relative to other TBM-based methods including analysis of the Jacobian determinant, the largest and smallest eigenvalues of the surface metric, and the pair of eigenvalues of the Jacobian matrix. The resulting analysis pipeline may improve the power of surface-based morphometry studies of the brain. PMID:19900560

Direct laser interference patterning of transparent and colored polymer substrates: ablation, swelling, and the development of a simulation model

NASA Astrophysics Data System (ADS)

Alamri, Sabri; Lasagni, Andrés. F.

2017-02-01

It is well known that micro and sub-micrometer periodical structures play a significant role on the properties of a surface. Ranging from friction reduction to the bacterial adhesion control, the modification of the material surface is the key for improving the performance of a device or even creating a completely new function. Among different laser processing techniques, Direct Laser Interference Patterning (DLIP) relies on the local surface modification process induced when two or more beams interfere and produce periodic surface structures. Although the produced features have controllable pitch and geometry, identical experimental conditions applied to different polymers can result on totally different topologies. In this frame, observations from pigmented and transparent polycarbonate treated with ultraviolet (263 nm) and infrared (1053 nm) laser radiation permitted to identify different phenomena related with the optical and chemical properties of the polymers. As a result from the experimental data analysis, a set of material-dependent constants can be obtained and both profile and surface simulations can be retrieved, reproducing the material surface topography after the surface patterning process.

Element sensitive reconstruction of nanostructured surfaces with finite elements and grazing incidence soft X-ray fluorescence.

PubMed

Soltwisch, Victor; Hönicke, Philipp; Kayser, Yves; Eilbracht, Janis; Probst, Jürgen; Scholze, Frank; Beckhoff, Burkhard

2018-03-29

The geometry of a Si3N4 lamellar grating was investigated experimentally with reference-free grazing-incidence X-ray fluorescence analysis. While simple layered systems are usually treated with the matrix formalism to determine the X-ray standing-wave field, this approach fails for laterally structured surfaces. Maxwell solvers based on finite elements are often used to model electrical field strengths for any 2D or 3D structures in the optical spectral range. We show that this approach can also be applied in the field of X-rays. The electrical field distribution obtained with the Maxwell solver can subsequently be used to calculate the fluorescence intensities in full analogy to the X-ray standing-wave field obtained by the matrix formalism. Only the effective 1D integration for the layer system has to be replaced by a 2D integration of the finite elements, taking into account the local excitation conditions. We will show that this approach is capable of reconstructing the geometric line shape of a structured surface with high elemental sensitivity. This combination of GIXRF and finite-element simulations paves the way for a versatile characterization of nanoscale-structured surfaces.

Zirconium(IV) oxide: New coating material for nanoresonators for shell-isolated nanoparticle-enhanced Raman spectroscopy

NASA Astrophysics Data System (ADS)

Krajczewski, Jan; Abdulrahman, Heman Burhanalden; Kołątaj, Karol; Kudelski, Andrzej

2018-03-01

One tool that can be used for determining the structure and composition of surfaces of various materials (even in in situ conditions) is shell-isolated nanoparticle-enhanced Raman spectroscopy (SHINERS). In SHINERS measurements, the surface under investigation is covered with a layer of surface-protected plasmonic nanoparticles, and then the Raman spectrum of the surface analysed is recorded. The plasmonic cores of the used core-shell structures act as electromagnetic nanoresonators, significantly locally enhancing the intensity of the electric field of the incident radiation, leading to a large increase in the efficiency of the generation of the Raman signal from molecules in the close proximity to the deposited SHINERS nanoresonators. A protective layer (from transparent dielectrics such as SiO2, Al2O3 or TiO2) prevents direct interaction between the plasmonic metal and the analysed surface (such interactions may lead to changes in the structure of the surface) and, in the case of plasmonic cores other than gold cores, the dielectric layer increases the chemical stability of the metal core. In this contribution, we show for the first time that core-shell nanoparticles having a silver core (both a solid and hollow one) and a shell of zirconium(IV) oxide are very efficient SHINERS nanoresonators that are significantly more stable in acidic and alkaline media than the silver-silica core-shell structures typically used for SHINERS experiments.

Kinematic behaviour of a large earthflow defined by surface displacement monitoring, DEM differencing, and ERT imaging

NASA Astrophysics Data System (ADS)

Prokešová, Roberta; Kardoš, Miroslav; Tábořík, Petr; Medveďová, Alžbeta; Stacke, Václav; Chudý, František

2014-11-01

Large earthflow-type landslides are destructive mass movement phenomena with highly unpredictable behaviour. Knowledge of earthflow kinematics is essential for understanding the mechanisms that control its movements. The present paper characterises the kinematic behaviour of a large earthflow near the village of Ľubietová in Central Slovakia over a period of 35 years following its most recent reactivation in 1977. For this purpose, multi-temporal spatial data acquired by point-based in-situ monitoring and optical remote sensing methods have been used. Quantitative data analyses including strain modelling and DEM differencing techniques have enabled us to: (i) calculate the annual landslide movement rates; (ii) detect the trend of surface displacements; (iii) characterise spatial variability of movement rates; (iv) measure changes in the surface topography on a decadal scale; and (v) define areas with distinct kinematic behaviour. The results also integrate the qualitative characteristics of surface topography, in particular the distribution of surface structures as defined by a high-resolution DEM, and the landslide subsurface structure, as revealed by 2D resistivity imaging. Then, the ground surface kinematics of the landslide is evaluated with respect to the specific conditions encountered in the study area including slope morphology, landslide subsurface structure, and local geological and hydrometeorological conditions. Finally, the broader implications of the presented research are discussed with particular focus on the role that strain-related structures play in landslide kinematic behaviour.

Structural Study of GaAs(001):In 4×2 Surface

NASA Astrophysics Data System (ADS)

Lee, T.-L.; Zegenhagen, J.; Lyman, P. F.; Bedzyk, M. J.

1997-03-01

In a STM and LEED investigation (U. Resch-Esser et al., JVST B 13, 1672 (1995)), the indium-terminated GaAs(001) surface exhibited a (4×2) reconstruction. Based on this study, a dimer model, similar to that proposed by Biegelsen et al. (PRB 41, 5701(1990)) for the (4×2) clean surface, was proposed. However, the detailed local structure of the In ad-atoms was not resolvable from the STM image. In this work, we applied in situ x-ray standing wave (XSW) measurements to determine the surface structure of the GaAs(001) upon the adsorption of In at low coverages. The (4×2)/c(8×2) In-terminated GaAs(001) surface (Θ_In = 0.2 ML) was prepared by MBE. The (004) XSW measurement showed that the In ad-atoms were located 1.61 Åabove the (004) diffraction planes. At higher In coverages (up to 0.6 ML) the In (004) coherent fraction was small. This is consistent with the ladder-type pattern observed by STM at Θ_In > 0.5 ML, which indicated that there were two coexisting surface structures. For Θ_In = 0.2 ML, we found that our off-normal XSW measurements did not agree with the model proposed by Resch-Esser et al.. This work is sponsored by DOE-BES No. W-31-109-ENG-38 and by NSF No. DMR-9632472.

Localization of deformations within the amygdala in individuals with psychopathy.

PubMed

Yang, Yaling; Raine, Adrian; Narr, Katherine L; Colletti, Patrick; Toga, Arthur W

2009-09-01

Despite the repeated findings of impaired fear conditioning and affective recognition in psychopathic individuals, there has been a paucity of brain imaging research on the amygdala and no evidence suggesting which regions within the amygdala may be structurally compromised in individuals with psychopathy. To detect global and regional anatomical abnormalities in the amygdala in individuals with psychopathy. Cross-sectional design using structural magnetic resonance imaging. Participants were recruited from high-risk communities (temporary employment agencies) in the Los Angeles, California, area and underwent imaging at a hospital research facility at the University of Southern California. Twenty-seven psychopathic individuals as defined by the Hare Psychopathy Checklist-Revised and 32 normal controls matched on age, sex, and ethnicity. Amygdala volumes were examined using traditional volumetric analyses and surface-based mesh modeling methods were used to localize regional surface deformations. Individuals with psychopathy showed significant bilateral volume reductions in the amygdala compared with controls (left, 17.1%; right, 18.9%). Surface deformations were localized in regions in the approximate vicinity of the basolateral, lateral, cortical, and central nuclei of the amygdala. Significant correlations were found between reduced amygdala volumes and increased total and facet psychopathy scores, with correlations strongest for the affective and interpersonal facets of psychopathy. Results provide the first evidence, to our knowledge, of focal amygdala abnormalities in psychopathic individuals and corroborate findings from previous lesion studies. Findings support prior hypotheses of amygdala deficits in individuals with psychopathy and indicate that amygdala abnormalities contribute to emotional and behavioral symptoms of psychopathy.

Fabrication of large area plasmonic nanoparticle grating structure on silver halide based transmission electron microscope film and its application as a surface enhanced Raman spectroscopy substrate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sudheer,, E-mail: sudheer@rrcat.gov.in; Tiwari, P.; Singh, M. N.

The plasmonic responses of silver nanoparticle grating structures of different periods made on silver halide based electron microscope film are investigated. Raster scan of the conventional scanning electron microscope (SEM) is used to carry out electron beam lithography for fabricating the plasmonic nanoparticle grating (PNG) structures. Morphological characterization of the PNG structures, carried out by the SEM and the atomic force microscope, indicates that the depth of the groove decreases with a decrease in the grating period. Elemental characterization performed by the energy dispersive spectroscopy and the x-ray diffraction shows the presence of nanoparticles of silver in the PNG grating.more » The optical characterization of the gratings shows that the localized surface plasmon resonance peak shifts from 366 to 378 nm and broadens with a decrease in grating period from 10 to 2.5 μm. The surface enhanced Raman spectroscopy of the Rhodamine-6G dye coated PNG structure shows the maximum enhancement by two orders of magnitude in comparison to the randomly distributed silver nanoparticles having similar size and shape as the PNG structure.« less

The role of surface diffusion and wing tilt in the formation of localized stacking faults in high In-content InGaN MQW nanostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nakajima, Yoshitake; Dapkus, P. Daniel

Yellow and green emitting multiple quantum well structures are grown on nanostripe templates with {10-11} facets. SEM and cathodoluminescence measurements show a correlation between rough surface morphology near the bottom of the stripes and non-radiative recombination centers. Transmission electron microscopy (TEM) analysis shows that these surface instabilities are a result of stacking faults generated from the quantum well (QW) regions near the bottom of the pyramid that propagate to the surface. HRTEM images show that the stacking faults are I{sub 1} type which is formed by removal of one half basal plane to relieve the compressive strain in the InGaNmore » QW. Thicker QWs near the bottom as a result of growth rate enhancement due to the surface diffusion of the precursors from the mask regions cause increased strain. Additionally, the compressive strain induced by the bending of the nanostructure towards the growth mask further increases the strain experienced by the QW thereby causing the localized defect generation.« less

The role of surface diffusion and wing tilt in the formation of localized stacking faults in high In-content InGaN MQW nanostructures

NASA Astrophysics Data System (ADS)

Nakajima, Yoshitake; Dapkus, P. Daniel

2016-08-01

Yellow and green emitting multiple quantum well structures are grown on nanostripe templates with {10-11} facets. SEM and cathodoluminescence measurements show a correlation between rough surface morphology near the bottom of the stripes and non-radiative recombination centers. Transmission electron microscopy (TEM) analysis shows that these surface instabilities are a result of stacking faults generated from the quantum well (QW) regions near the bottom of the pyramid that propagate to the surface. HRTEM images show that the stacking faults are I1 type which is formed by removal of one half basal plane to relieve the compressive strain in the InGaN QW. Thicker QWs near the bottom as a result of growth rate enhancement due to the surface diffusion of the precursors from the mask regions cause increased strain. Additionally, the compressive strain induced by the bending of the nanostructure towards the growth mask further increases the strain experienced by the QW thereby causing the localized defect generation.

Surface Plasmon-Mediated Nanoscale Localization of Laser-Driven sub-Terahertz Spin Dynamics in Magnetic Dielectrics

NASA Astrophysics Data System (ADS)

Chekhov, Alexander L.; Stognij, Alexander I.; Satoh, Takuya; Murzina, Tatiana V.; Razdolski, Ilya; Stupakiewicz, Andrzej

2018-05-01

Ultrafast all-optical control of spins with femtosecond laser pulses is one of the hot topics at the crossroads of photonics and magnetism with a direct impact on future magnetic recording. Unveiling light-assisted recording mechanisms for an increase of the bit density beyond the diffraction limit without excessive heating of the recording medium is an open challenge. Here we show that surface plasmon-polaritons in hybrid metal-dielectric structures can provide spatial confinement of the inverse Faraday effect, mediating the excitation of localized coherent spin precession with 0.41 THz frequency. We demonstrate a two orders of magnitude enhancement of the excitation efficiency at the surface plasmon resonance within the 100 nm layer in dielectric garnet. Our findings broaden the horizons of ultrafast spin-plasmonics and open pathways towards non-thermal opto-magnetic recording at the nano-scale.

STM/STS Study of the Sb (111) Surface

NASA Astrophysics Data System (ADS)

Chekmazov, S. V.; Bozhko, S. I.; Smirnov, A. A.; Ionov, A. M.; Kapustin, A. A.

An Sb crystal is a Peierls insulator. Formation of double layers in the Sb structure is due to the shift of atomic planes (111) next but one along the C3 axis. Atomic layers inside the double layer are connected by covalent bonds. The interaction between double layers is determined mainly by Van der Waals forces. The cleave of an Sb single crystal used to be via break of Van der Waals bonds. However, using scanning tunneling microscopy (STM) and spectroscopy (STS) we demonstrated that apart from islands equal in thickness to the double layer, steps of one atomic layer in height also exist on the cleaved Sb (111) surface. Formation of "unpaired" (111) planes on the surface leads to a local break of conditions of Peierls transition. STS experiment reveals higher local density of states (LDOS) measured for "unpaired" (111) planes in comparison with those for the double layer.

Heat transfer enhancement induced by wall inclination in turbulent thermal convection

NASA Astrophysics Data System (ADS)

Kenjereš, Saša

2015-11-01

We present a series of numerical simulations of turbulent thermal convection of air in an intermediate range or Rayleigh numbers (106≤Ra ≤109 ) with different configurations of a thermally active lower surface. The geometry of the lower surface is designed in such a way that it represents a simplified version of a mountain slope with different inclinations (i.e., "Λ "- and "V "-shaped geometry). We find that different wall inclinations significantly affect the local heat transfer by imposing local clustering of instantaneous thermal plumes along the inclination peaks. The present results reveal that significant enhancement of the integral heat transfer can be obtained (up to 32%) when compared to a standard Rayleigh-Bénard configuration with flat horizontal walls. This is achieved through combined effects of the enlargement of the heated surface and reorganization of the large-scale flow structures.

Molecular dynamics simulation studies of the structural response of an isolated Aβ1-42 monomer localized in the vicinity of the hydrophilic TiO 2 surface.

PubMed

Jose, Jaya C; Sengupta, Neelanjana

2013-06-01

We have probed the effect of a model hydrophilic surface, rutile TiO(2), on the full-length amyloid beta (Aβ(1-42)) monomer using molecular dynamics simulations. The rutile surface brings about sharp changes in the peptide's intrinsic behavior in a distance-dependent manner. The intrinsic collapse of the peptide is disrupted, while the β-sheet propensity is sharply enhanced with increased proximity to the surface. The results may have implications for Aβ self-assembly and fibrillogenesis on hydrophilic surfaces and should be taken into consideration in the design of novel nanomaterials for perturbing amyloidogenic behavior.

Exploring the Electronic Landscape at Interfaces and Junctions in Semiconductor Nanowire Devices with Subsurface Local Probing of Carrier Dynamics

NASA Astrophysics Data System (ADS)

McGuckin, Terrence

The solid state devices that are pervasive in our society, are based on building blocks composed of interfaces between materials and junctions that manipulate how charge carriers behave in a device. As the dimensions of these devices are reduced to the nanoscale, surfaces and interfaces play a larger role in the behavior of carriers in devices and must be thoroughly investigated to understand not only the material properties but how these materials interact. Separating the effects of these different building blocks is a challenge, as most testing methods measure the performance of the whole device. Semiconductor nanowires represent an excellent test system to explore the limits of size and novel device structures. The behavior of charge carriers in semiconductor nanowire devices under operational conditions is investigated using local probing technique electron beam induced current (EBIC). The behavior of locally excited carriers are driven by the forces of drift, from electric fields within a device at junctions, surfaces, contacts and, applied voltage bias, and diffusion. This thesis presents the results of directly measuring these effects spatially with nanometer resolution, using EBIC in Ge, Si, and complex heterostructure GaAs/AlGaAs nanowire devices. Advancements to the EBIC technique, have pushed the resolution from tens of nanometers down to 1 to 2 nanometers. Depth profiling and tuning of the interaction volume allows for the separating the signal originating from the surface and the interior of the nanowire. Radial junctions and variations in bands can now be analyzed including core/shell hetero-structures. This local carrier probing reveals a number of surprising behaviors; Most notably, directly imaging the evolution of surface traps filling with electrons causing bandbending at the surface of Ge nanowires that leads to an enhancement in the charge separation of electrons and holes, and extracting different characteristic lengths from GaAs and AlGaAs in core/shell nanowires. For new and emerging solid state materials, understanding charge carrier dynamics is crucial to designing functional devices. Presented here are examples of the wide application of EBIC, and its variants, through imaging domains in ferroelectric materials, local electric fields and defects in 2D semiconductor material MoS2, and gradients in doping profiles of solar cells. Measuring the local behavior of carrier dynamics, EBIC has the potential to be a key metrology technique in correlative microscopy, enabling a deeper understanding of materials and how they interact within devices.

Secondary Electron Emission Spectroscopy of Diamond Surfaces

NASA Technical Reports Server (NTRS)

Krainsky, Isay L.; Asnin, Vladimir M.; Petukhov, Andre G.

1999-01-01

This report presents the results of the secondary electron emission spectroscopy study of hydrogenated diamond surfaces for single crystals and chemical vapor-deposited polycrystalline films. One-electron calculations of Auger spectra of diamond surfaces having various hydrogen coverages are presented, the major features of the experimental spectra are explained, and a theoretical model for Auger spectra of hydrogenated diamond surfaces is proposed. An energy shift and a change in the line shape of the carbon core-valence-valence (KVV) Auger spectra were observed for diamond surfaces after exposure to an electron beam or by annealing at temperatures higher than 950 C. This change is related to the redistribution of the valence-band local density of states caused by hydrogen desorption from the surface. A strong negative electron affinity (NEA) effect, which appeared as a large, narrow peak in the low-energy portion of the spectrum of the secondary electron energy distribution, was also observed on the diamond surfaces. A fine structure in this peak, which was found for the first time, reflected the energy structure of the bottom of the conduction band. Further, the breakup of the bulk excitons at the surface during secondary electron emission was attributed to one of the features of this structure. The study demonstrated that the NEA type depends on the extent of hydrogen coverage of the diamond surface, changing from the true type for the completely hydrogenated surface to the effective type for the partially hydrogenated surface.

Formation of an Anti-Core–Shell Structure in Layered Oxide Cathodes for Li-Ion Batteries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Hanlei; Omenya, Fredrick; Whittingham, M. Stanley

The layered → rock-salt phase transformation in the layered dioxide cathodes for Li-ion batteries is believed to result in a “core-shell” structure of the primary particles, in which the core region maintains as the layered phase while the surface region undergoes the phase transformation to the rock-salt phase. Using transmission electron microscopy, here we demonstrate the formation of an “anti-core-shell” structure in cycled primary particles with a formula of LiNi0.80Co0.15Al0.05O2, in which the surface and subsurface regions remain as the layered structure while the rock-salt phase forms as domains in the bulk with a thin layer of the spinel phasemore » between the rock-salt core and the skin of the layered phase. Formation of this anti-core-shell structure is attributed to the oxygen loss at the surface that drives the migration of oxygen from the bulk to the surface, thereby resulting in localized areas of significantly reduced oxygen levels in the bulk of the particle, which subsequently undergoes the phase transformation to the rock-salt domains. The formation of the anti-core-shell rock-salt domains is responsible for the reduced capacity, discharge voltage and ionic conductivity in cycled cathode.« less

DFT study of adsorption and dissociation of thiophene molecules on Ni(1 1 0)

NASA Astrophysics Data System (ADS)

Morin, C.; Eichler, A.; Hirschl, R.; Sautet, P.; Hafner, J.

2003-08-01

The different adsorption possibilities of thiophene (C 4H 4S) on the Ni(1 1 0) surface have been studied using first principle local-density-functional calculations, with the Vienna ab initio simulation package, which is based on a plane wave basis set and projector augmented wave potentials. For each configuration, a geometric optimisation has been performed. A detailed analysis of the structural and electronic properties of the molecule and the surface in the most stable conformations is presented, showing the combined roles of the molecular distortion and the interactions between the molecule and the surface. Three structures with comparatively large adsorption energies are identified, all with the molecule plane parallel to the surface. Starting from these stabilised structures, various scenarios for the desulfurisation process have been envisaged. While, for the most stable structure, the formation of an adsorbed thiol is an activated process, with an energetic barrier of 0.70 eV, the two structures which are just a bit less stable can dissociate to a C 4H 4 species and a sulfur atom with barriers as low as 0.07 eV. A description of the different transition states and a kinetic analysis of the desulfurisation reaction is also presented.

Scaling of heat transfer augmentation due to mechanical distortions in hypervelocity boundary layers

NASA Astrophysics Data System (ADS)

Flaherty, W.; Austin, J. M.

2013-10-01

We examine the response of hypervelocity boundary layers to global mechanical distortions due to concave surface curvature. Surface heat transfer and visual boundary layer thickness data are obtained for a suite of models with different concave surface geometries. Results are compared to predictions using existing approximate methods. Near the leading edge, good agreement is observed, but at larger pressure gradients, predictions diverge significantly from the experimental data. Up to a factor of five underprediction is reported in regions with greatest distortion. Curve fits to the experimental data are compared with surface equations. We demonstrate that reasonable estimates of the laminar heat flux augmentation may be obtained as a function of the local turning angle for all model geometries, even at the conditions of greatest distortion. This scaling may be explained by the application of Lees similarity. As a means of introducing additional local distortions, vortex generators are used to impose streamwise structures into the boundary layer. The response of the large scale vortices to an adverse pressure gradient is investigated. Surface streak evolution is visualized over the different surface geometries using fast response pressure sensitive paint. For a flat plate baseline case, heat transfer augmentation at similar levels to turbulent flow is measured. For the concave geometries, increases in heat transfer by factors up to 2.6 are measured over the laminar values. The scaling of heat transfer with turning angle that is identified for the laminar boundary layer response is found to be robust even in the presence of the imposed vortex structures.

Morphological Alterations in the Thalamus, Striatum, and Pallidum in Autism Spectrum Disorder

PubMed Central

Schuetze, Manuela; Park, Min Tae M; Cho, Ivy YK; MacMaster, Frank P; Chakravarty, M Mallar; Bray, Signe L

2016-01-01

Autism spectrum disorder (ASD) is a common neurodevelopmental disorder with cognitive, motor, and emotional symptoms. The thalamus and basal ganglia form circuits with the cortex supporting all three of these behavioral domains. Abnormalities in the structure of subcortical regions may suggest atypical development of these networks, with implications for understanding the neural basis of ASD symptoms. Findings from previous volumetric studies have been inconsistent. Here, using advanced surface-based methodology, we investigated localized differences in shape and surface area in the basal ganglia and thalamus in ASD, using T1-weighted anatomical images from the Autism Brain Imaging Data Exchange (373 male participants aged 7–35 years with ASD and 384 typically developing). We modeled effects of diagnosis, age, and their interaction on volume, shape, and surface area. In participants with ASD, we found expanded surface area in the right posterior thalamus corresponding to the pulvinar nucleus, and a more concave shape in the left mediodorsal nucleus. The shape of both caudal putamen and pallidum showed a relatively steeper increase in concavity with age in ASD. Within ASD participants, restricted, repetitive behaviors were positively associated with surface area in bilateral globus pallidus. We found no differences in overall volume, suggesting that surface-based approaches have greater sensitivity to detect localized differences in subcortical structure. This work adds to a growing body of literature implicating corticobasal ganglia-thalamic circuits in the pathophysiology of ASD. These circuits subserve a range of cognitive, emotional, and motor functions, and may have a broad role in the complex symptom profile in ASD. PMID:27125303

Sol–gel synthesis of MCM-41 silicas and selective vapor-phase modification of their surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roik, N.V., E-mail: roik_nadya@ukr.net; Belyakova, L.A.

2013-11-15

Silica particles with uniform hexagonal mesopore architecture were synthesized by template directed sol–gel condensation of tetraethoxysilane or mixture of tetraethoxysilane and (3-chloropropyl)triethoxysilane in a water–ethanol–ammonia solution. Selective functionalization of exterior surface of parent materials was carried out by postsynthetic treatment of template-filled MCM-41 and Cl-MCM-41 with vapors of (3-chloropropyl)triethoxysilane and 1,2-ethylenediamine in vacuum. The chemical composition of obtained mesoporous silicas was estimated by IR spectroscopy and chemical analysis of surface products of reactions. Characteristics of porous structure of resulting materials were determined from the data of X-ray, low-temperature nitrogen ad-desorption and transmission electron microscopy measurements. Obtained results confirm invariability ofmore » highly ordered mesoporous structure of MCM-41 and Cl-MCM-41 after their selective postsynthetic modification in vapor phase. It was proved that proposed method of vapor-phase functionalization of template-filled starting materials is not accompanied by dissolution of the template and chemical modification of pores surface. This provides preferential localization of grafted functional groups onto the exterior surface of mesoporous silicas. - Graphical abstract: Sol–gel synthesis and postsynthetic chemical modification of template-filled MCM-41 and Cl-MCM-41 with (3-chloropropyl)triethoxysilane and 1,2-ethylenediamine in vapor phase. Display Omitted - Highlights: • Synthesis of MCM-41 silica by template directed sol–gel condensation. • Selective vapor-phase functionalization of template-filled silica particles. • Preferential localization of grafted groups onto the exterior surface of mesoporous silicas.« less

Spin texture induced by oxygen vacancies in strontium perovskite (001) surfaces: A theoretical comparison between SrTiO3 and SrHfO3

NASA Astrophysics Data System (ADS)

Garcia-Castro, A. C.; Vergniory, M. G.; Bousquet, E.; Romero, A. H.

2016-01-01

The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large antiferrodistortive motion of the oxygen octahedra at the surface, (ii) drive localized magnetic moments on the Ti 3 d orbitals close to the vacancies, and (iii) form a two-dimensional electron gas localized within the first layers. The analysis of the spin texture of this system exhibits a splitting of the energy bands according to the Zeeman interaction, lowering of the Ti 3 dx y level in comparison with dx z and dy z, and also an in-plane precession of the spins. No Rashba-like splitting for the ground state or for the ab initio molecular dynamics trajectory at 400 K is recognized as suggested recently by A. F. Santander-Syro et al. [Nat. Mater. 13, 1085 (2014), 10.1038/nmat4107]. Instead, a sizable Rashba-like splitting is observed when the Ti atom is replaced by a heavier Hf atom with a much larger spin-orbit interaction. However, we observe the disappearance of the magnetism and the surface two-dimensional electron gas when full structural optimization of the SrHfO3 surface is performed. Our results uncover the sensitive interplay of spin-orbit coupling, atomic relaxations, and magnetism when tuning these Sr-based perovskites.

Multiscale crack initiator promoted super-low ice adhesion surfaces.

PubMed

He, Zhiwei; Xiao, Senbo; Gao, Huajian; He, Jianying; Zhang, Zhiliang

2017-09-27

Preventing icing on exposed surfaces is important for life and technology. While suppressing ice nucleation by surface structuring and local confinement is highly desirable and yet to be achieved, a realistic roadmap of icephobicity is to live with ice, but with lowest possible ice adhesion. According to fracture mechanics, the key to lower ice adhesion is to maximize crack driving forces at the ice-substrate interface. Herein, we present a novel integrated macro-crack initiator mechanism combining nano-crack and micro-crack initiators, and demonstrate a new approach to designing super-low ice adhesion surfaces by introducing sub-structures into smooth polydimethylsiloxane coatings. Our design promotes the initiation of macro-cracks and enables the reduction of ice adhesion by at least ∼50% regardless of the curing temperature, weight ratio and size of internal holes, reaching a lowest ice adhesion of 5.7 kPa. The multiscale crack initiator mechanisms provide an unprecedented and versatile strategy towards designing super-low ice adhesion surfaces.

Electronic structure of BaO/W cathode surfaces

NASA Technical Reports Server (NTRS)

Muller, Wolfgang

1989-01-01

The local electronic structure of the emissive layer of barium dispenser thermionic cathodes is investigated theoretically using the relativistic scattered-wave approach. The interaction of Ba and O with W, Os, and W-Os alloy surfaces is studied with atomic clusters modeling different absorption environments representative of B- and M-type cathodes. Ba is found to be strongly oxidized, while O and the metal substrate are in a reduced chemical state. The presence of O enhances the surface dipole and Ba binding energy relative to Ba on W. Model results for W-Os alloy substrates show only relatively small changes in Ba and O for identical geometries, but very large charge redistributions inside the substrate, which are attributed to the electronegativity difference between Os and W. If Os is present in the surface layer, the charge transfer from Ba to the substrate and the Ba binding energy increase relative to W. Explanations are offered for the improved electron emission from alloy surfaces and the different emission enhancement for different alloy substrates.

Donor defects and small polarons on the TiO{sub 2}(110) surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moses, P. G.; Janotti, A., E-mail: janotti@udel.edu; Van de Walle, C. G.

2016-05-14

The role of defects in the chemical activity of the rutile TiO{sub 2}(110) surface remains a rich topic of research, despite the rutile (110) being one of the most studied surfaces of transition-metal oxides. Here, we present results from hybrid functional calculations that reconcile apparently disparate views on the impact of donor defects, such as oxygen vacancies and hydrogen impurities, on the electronic structure of the (110) rutile surface. We find that the bridging oxygen vacancy and adsorbed or substitutional hydrogen are actually shallow donors, which do not induce gap states. The excess electrons from these donor centers tend tomore » localize in the form of small polarons, which are the factual cause of the deep states ∼1 eV below the conduction band, often observed in photoelectron spectroscopy measurements. Our results offer a new framework for understanding the surface electronic structure of TiO{sub 2} and related oxides.« less

A density functional theory study of CO oxidation on CuO1-x(111).

PubMed

Yang, Bing-Xing; Ye, Li-Ping; Gu, Hui-Jie; Huang, Jin-Hua; Li, Hui-Ying; Luo, Yong

2015-08-01

The surface structures, CO adsorption, and oxidation-reaction properties of CuO1-x(111) with different reduction degree have been investigated by using density functional theory including on-site Coulomb corrections (DFT + U). Results indicate that the reduction of Cu has a great influence on the adsorption of CO. Electron localization caused by the reduction turns Cu(2+) to Cu(+), which interacts much stronger with CO, and the adsorption strength of CO is related to the electronic interaction with the substrate as well as the structural relaxation. In particular, the electronic interaction is proved to be the decisive factor. The surfaces of CuO1-x(111) with different reduction degree all have good adsorption to CO. With the expansion of the surface reduction degree, the amount of CO that is stably adsorbed on the surface increases, while the number of surface active lattice O decreases. In general, the activity of CO oxidation first rises and then declines.

Localization of Alpha-Keratin and Beta-Keratin (Corneous Beta Protein) in the Epithelium on the Ventral Surface of the Lingual Apex and Its Lingual Nail in the Domestic Goose (Anser Anser f. domestica) by Using Immunohistochemistry and Raman Microspectroscopy Analysis.

PubMed

Skieresz-Szewczyk, Kinga; Jackowiak, Hanna; Buchwald, Tomasz; Szybowicz, Mirosław

2017-08-01

The epithelium of the ventral surface of the apex of the tongue in most birds is specified by the presence of the special superficial layer called lingual nail. The aim of the present study is to determine the localization of the alpha-keratin and beta-keratin (corneous beta protein) in this special epithelium in the domestic goose by using immunohistochemistry staining and the Raman spectroscopy analysis. Due to lack of commercially available antibodies to detect beta-keratin (corneous beta protein), the Raman spectroscopy was used as a specific tool to detect and describe the secondary structure of proteins. The immunohistochemical (IHC) detections reveal the presence of alpha-keratin in all layers of the epithelium, but significant differences in the distribution of the alpha-keratin in the epithelial layers appear. The staining reaction is stronger from the basal layer to the upper zone of the intermediate layer. The unique result is weak staining for the alpha-keratin in the lingual nail. Applications of the Raman spectroscopy as a complementary method not only confirmed results of IHC staining for alpha-keratin, but showed that this technique could be used to demonstrate the presence of beta-keratin (corneous beta protein). Functionally, the localization of alpha-keratin in the epithelium of the ventral surface of the lingual apex provides a proper scaffold for epithelial cells and promotes structural integrity, whereas the presence of beta-keratin (corneous beta protein) in the lingual nail, described also as exoskeleton of the ventral surface of the apex, endures mechanical stress. Anat Rec, 300:1361-1368, 2017. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Local atomic order of a metallic glass made visible by scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Luo, Yuansu; Samwer, Konrad

2018-06-01

Exploring the atomic level structure in amorphous materials by STM becomes extremely difficult due to the localized electronic states. Here we carried out STM studies on a quasi-low-dimensional film of metallic glass Zr65Cu27.5Al7.5 which is ‘ultrathin’ compared with the localization length and/or the length scale of short range order. The local electronic structure must appear more inherent, having states at E f available for tip-sample tunneling current. To enhance imaging contrasts between long-range and short-range orders, the highly oriented pyrolytic graphite was chosen as substrate, so that the structural heterogeneity arising from competition between the glass former ability and the epitaxy can be ascertained. A chemical order predicted for this system was observed in atomic ordered regimes (1–2 monolayers), accompanied with a superstructure with the period Zr–Cu(Al)–Zr along three hexagonal axes. The result implies a chemical short range order in disordered regimes, where polyhedral clusters are dominant with the solute atom Cu(Al) in the center. An attempt for the structural modelling was made based on high resolution STM images, giving icosahedral order on the surface and different Voronoi clusters in 3D space.

Sensitivity analysis of a wing aeroelastic response

NASA Technical Reports Server (NTRS)

Kapania, Rakesh K.; Eldred, Lloyd B.; Barthelemy, Jean-Francois M.

1991-01-01

A variation of Sobieski's Global Sensitivity Equations (GSE) approach is implemented to obtain the sensitivity of the static aeroelastic response of a three-dimensional wing model. The formulation is quite general and accepts any aerodynamics and structural analysis capability. An interface code is written to convert one analysis's output to the other's input, and visa versa. Local sensitivity derivatives are calculated by either analytic methods or finite difference techniques. A program to combine the local sensitivities, such as the sensitivity of the stiffness matrix or the aerodynamic kernel matrix, into global sensitivity derivatives is developed. The aerodynamic analysis package FAST, using a lifting surface theory, and a structural package, ELAPS, implementing Giles' equivalent plate model are used.

Shells, orbit bifurcations, and symmetry restorations in Fermi systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Magner, A. G., E-mail: magner@kinr.kiev.ua; Koliesnik, M. V.; Arita, K.

The periodic-orbit theory based on the improved stationary-phase method within the phase-space path integral approach is presented for the semiclassical description of the nuclear shell structure, concerning themain topics of the fruitful activity ofV.G. Soloviev. We apply this theory to study bifurcations and symmetry breaking phenomena in a radial power-law potential which is close to the realistic Woods–Saxon one up to about the Fermi energy. Using the realistic parametrization of nuclear shapes we explain the origin of the double-humped fission barrier and the asymmetry in the fission isomer shapes by the bifurcations of periodic orbits. The semiclassical origin of themore » oblate–prolate shape asymmetry and tetrahedral shapes is also suggested within the improved periodic-orbit approach. The enhancement of shell structures at some surface diffuseness and deformation parameters of such shapes are explained by existence of the simple local bifurcations and new non-local bridge-orbit bifurcations in integrable and partially integrable Fermi-systems. We obtained good agreement between the semiclassical and quantum shell-structure components of the level density and energy for several surface diffuseness and deformation parameters of the potentials, including their symmetry breaking and bifurcation values.« less

Nanoscale electrical and structural modification induced by rapid thermal oxidation of AlGaN/GaN heterostructures.

PubMed

Greco, Giuseppe; Fiorenza, Patrick; Giannazzo, Filippo; Alberti, Alessandra; Roccaforte, Fabrizio

2014-01-17

In this paper, the structural and electrical modifications induced, in the nanoscale, by a rapid thermal oxidation process on AlGaN/GaN heterostructures, are investigated. A local rapid oxidation (900 ° C in O2, 10 min) localized under the anode region of an AlGaN/GaN diode enabled a reduction of the leakage current with respect to a standard Schottky contact. The insulating properties of the near-surface oxidized layer were probed by a nanoscale electrical characterization using scanning probe microscopy techniques. The structural characterization indicated the formation of a thin uniform oxide layer on the surface, with preferential oxidation paths along V-shaped defects penetrating through the AlGaN/GaN interface. The oxidation process resulted in an expansion of the lattice parameters due to the incorporation of oxygen atoms, accompanied by an increase of the crystal mosaicity. As a consequence, a decrease of the sheet carrier density of the two-dimensional electron gas and a positive shift of the threshold voltage are observed. The results provide useful insights for a possible future integration of rapid oxidation processes during GaN device fabrication.

Cortical thickness and surface area correlates with cognitive dysfunction among first-episode psychosis patients.

PubMed

Haring, L; Müürsepp, A; Mõttus, R; Ilves, P; Koch, K; Uppin, K; Tarnovskaja, J; Maron, E; Zharkovsky, A; Vasar, E; Vasar, V

2016-07-01

In studies using magnetic resonance imaging (MRI), some have reported specific brain structure-function relationships among first-episode psychosis (FEP) patients, but findings are inconsistent. We aimed to localize the brain regions where cortical thickness (CTh) and surface area (cortical area; CA) relate to neurocognition, by performing an MRI on participants and measuring their neurocognitive performance using the Cambridge Neuropsychological Test Automated Battery (CANTAB), in order to investigate any significant differences between FEP patients and control subjects (CS). Exploration of potential correlations between specific cognitive functions and brain structure was performed using CANTAB computer-based neurocognitive testing and a vertex-by-vertex whole-brain MRI analysis of 63 FEP patients and 30 CS. Significant correlations were found between cortical parameters in the frontal, temporal, cingular and occipital brain regions and performance in set-shifting, working memory manipulation, strategy usage and sustained attention tests. These correlations were significantly dissimilar between FEP patients and CS. Significant correlations between CTh and CA with neurocognitive performance were localized in brain areas known to be involved in cognition. The results also suggested a disrupted structure-function relationship in FEP patients compared with CS.

Spatial variations of the local density of states modified by CDWs in 1 T- TaS2- xSex

NASA Astrophysics Data System (ADS)

Hasegawa, T.; Yamaguchi, W.; Kim, J.-J.; Wei, W.; Nantoh, M.; Ikuta, H.; Kitazawa, K.; Manivannan, A.; Fujishima, A.; Uchinokura, K.

1994-07-01

Spatial variations of the local density of states (LDOS) near the Fermi level have been observed on the layered dichalcogenides 1 T- TaS2- xSex ( x = 0, 0.2, 2) for the first time. The tunneling spectra on the cleaved surfaces were measured by atomic-site tunneling (AST) spectroscopy technique at room temperature. In 1T-TaS 2, the LDOS was substantially different among the three inequivalent Ta atomic sites induced by the CDW formation. However, the surface electronic structure became homogeneous, as the Se content was increased. By substituting Se for S, the minimum position of the LDOS was systematically shifted to a higher energy side above the Fermi level.