Surface property detection apparatus and method

DOEpatents

Martens, J.S.; Ginley, D.S.; Hietala, V.M.; Sorensen, N.R.

1995-08-08

Apparatus and method for detecting, determining, and imaging surface resistance corrosion, thin film growth, and oxide formation on the surface of conductors or other electrical surface modification. The invention comprises a modified confocal resonator structure with the sample remote from the radiating mirror. Surface resistance is determined by analyzing and imaging reflected microwaves; imaging reveals anomalies due to surface impurities, non-stoichiometry, and the like, in the surface of the superconductor, conductor, dielectric, or semiconductor. 4 figs.

Structure determination of the ordered (2 × 1) phase of NiSi surface alloy on Ni(111) using low-energy electron diffraction

NASA Astrophysics Data System (ADS)

Sazzadur Rahman, Md.; Amirul Islam, Md.; Saha, Bidyut Baran; Nakagawa, Takeshi; Mizuno, Seigi

2015-12-01

The (2 × 1) structure of the two-dimensional nickel silicide surface alloy on Ni(111) was investigated using quantitative low-energy electron diffraction analysis. The unit cell of the determined silicide structure contains one Si and one Ni atom, corresponding to a chemical formula of NiSi. The Si atoms adopt substitutional face-centered cubic hollow sites on the Ni(111) substrate. The Ni-Si bond lengths were determined to be 2.37 and 2.34 Å. Both the alloy surface and the underlying first layers of Ni atoms exhibit slight corrugation. The Ni-Si interlayer distance is smaller than the Ni-Ni interlayer distance, which indicates that Si atoms and underlying Ni atoms strongly interact.

Observation of Structure of Surfaces and Interfaces by Synchrotron X-ray Diffraction: Atomic-Scale Imaging and Time-Resolved Measurements

NASA Astrophysics Data System (ADS)

Wakabayashi, Yusuke; Shirasawa, Tetsuroh; Voegeli, Wolfgang; Takahashi, Toshio

2018-06-01

The recent developments in synchrotron optics, X-ray detectors, and data analysis algorithms have enhanced the capability of the surface X-ray diffraction technique. This technique has been used to clarify the atomic arrangement around surfaces in a non-contact and nondestructive manner. An overview of surface X-ray diffraction, from the historical development to recent topics, is presented. In the early stage of this technique, surface reconstructions of simple semiconductors or metals were studied. Currently, the surface or interface structures of complicated functional materials are examined with sub-Å resolution. As examples, the surface structure determination of organic semiconductors and of a one-dimensional structure on silicon are presented. A new frontier is time-resolved interfacial structure analysis. A recent observation of the structure and dynamics of the electric double layer of ionic liquids, and an investigation of the structural evolution in the wettability transition on a TiO2 surface that utilizes a newly designed time-resolved surface diffractometer, are presented.

Structure of the screening layer near a plane isolated body in the deep vacuum. Part 2. Monoenergetic isotropic flow

NASA Astrophysics Data System (ADS)

Gunko, Yuri F.; Gunko, Natalia A.

2018-05-01

In this paper we consider the problem of determining the structure of the electric field near the surface of a flat insulated body under conditions of a deep vacuum. It is assumed that the emitted particles are electrons leaving the body surface under the influence of ionizing radiation whose velocities distribution near the surface is isotropic. It is estimated the thickness of the screening layer under conditions of stationary emission from a flat surface. The solutio of the problem of determining a stationary self-consistent electric field near the surface is found in a simple analytical form. The thickness of the screening layer is calculated from this formula.

Surface determination through atomically resolved secondary-electron imaging

PubMed Central

Ciston, J.; Brown, H. G.; D'Alfonso, A. J.; Koirala, P.; Ophus, C.; Lin, Y.; Suzuki, Y.; Inada, H.; Zhu, Y.; Allen, L. J.; Marks, L. D.

2015-01-01

Unique determination of the atomic structure of technologically relevant surfaces is often limited by both a need for homogeneous crystals and ambiguity of registration between the surface and bulk. Atomically resolved secondary-electron imaging is extremely sensitive to this registration and is compatible with faceted nanomaterials, but has not been previously utilized for surface structure determination. Here we report a detailed experimental atomic-resolution secondary-electron microscopy analysis of the c(6 × 2) reconstruction on strontium titanate (001) coupled with careful simulation of secondary-electron images, density functional theory calculations and surface monolayer-sensitive aberration-corrected plan-view high-resolution transmission electron microscopy. Our work reveals several unexpected findings, including an amended registry of the surface on the bulk and strontium atoms with unusual seven-fold coordination within a typically high surface coverage of square pyramidal TiO5 units. Dielectric screening is found to play a critical role in attenuating secondary-electron generation processes from valence orbitals. PMID:26082275

Surface determination through atomically resolved secondary-electron imaging

DOE PAGES

Ciston, J.; Brown, H. G.; D’Alfonso, A. J.; ...

2015-06-17

We report that unique determination of the atomic structure of technologically relevant surfaces is often limited by both a need for homogeneous crystals and ambiguity of registration between the surface and bulk. Atomically resolved secondary-electron imaging is extremely sensitive to this registration and is compatible with faceted nanomaterials, but has not been previously utilized for surface structure determination. Here we show a detailed experimental atomic-resolution secondary-electron microscopy analysis of the c(6 x 2) reconstruction on strontium titanate (001) coupled with careful simulation of secondary-electron images, density functional theory calculations and surface monolayer-sensitive aberration-corrected plan-view high-resolution transmission electron microscopy. Our workmore » reveals several unexpected findings, including an amended registry of the surface on the bulk and strontium atoms with unusual seven-fold coordination within a typically high surface coverage of square pyramidal TiO 5 units. Lastly, dielectric screening is found to play a critical role in attenuating secondary-electron generation processes from valence orbitals.« less

Optimization of fluorimetric lipid membrane biosensor sensitivity through manipulation of membrane structure and nitrobenzoxadiazole dipalmitoylphosphatidylethanolamine concentration

NASA Astrophysics Data System (ADS)

Shrive, Jason D. A.; Krull, Ulrich J.

1995-01-01

In the work reported here, surface concentrations of 0.027 and 0.073 molecules nm-2 of the fluorescent membrane probe molecule nitrobenzoxadiazole dipalmitoylphosphatidylethanolamine (NBD-PE) were shown to yield optimum sensitivity for fluorimetric transduction of membrane structural perturbations for lipid membrane-based biosensor development. These optima were obtained through correlation of experimental data with theoretical predictions of optimum surface concentrations based on a model for NBD-PE self quenching previously published by our group. It was also determined that membrane structural heterogeneity improves the sensitivity of NBD-PE labeled membrane transducers. Together with fluorescence microscopy, observations of surface potential change upon compression or expansion of phosphatidylcholine (PC)/phosphatidic acid (PA) monolayers were used to qualitatively indicate the degree of structural heterogeneity in these membranes. It was determined that sub-microscopic domains must exist in microscopically homogeneous egg PC/egg PA membranes in order to facilitate the observed NBD-PE self-quenching responses upon alteration of bulk pH and therefore, membrane surface electrostatics and structure.

Pattern recognition of concrete surface cracks and defects using integrated image processing algorithms

NASA Astrophysics Data System (ADS)

Balbin, Jessie R.; Hortinela, Carlos C.; Garcia, Ramon G.; Baylon, Sunnycille; Ignacio, Alexander Joshua; Rivera, Marco Antonio; Sebastian, Jaimie

2017-06-01

Pattern recognition of concrete surface crack defects is very important in determining stability of structure like building, roads or bridges. Surface crack is one of the subjects in inspection, diagnosis, and maintenance as well as life prediction for the safety of the structures. Traditionally determining defects and cracks on concrete surfaces are done manually by inspection. Moreover, any internal defects on the concrete would require destructive testing for detection. The researchers created an automated surface crack detection for concrete using image processing techniques including Hough transform, LoG weighted, Dilation, Grayscale, Canny Edge Detection and Haar Wavelet Transform. An automatic surface crack detection robot is designed to capture the concrete surface by sectoring method. Surface crack classification was done with the use of Haar trained cascade object detector that uses both positive samples and negative samples which proved that it is possible to effectively identify the surface crack defects.

Simulating the Structural Response of a Preloaded Bolted Joint

NASA Technical Reports Server (NTRS)

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

2008-01-01

The present paper describes the structural analyses performed on a preloaded bolted-joint configuration. The joint modeled was comprised of two L-shaped structures connected together using a single bolt. Each L-shaped structure involved a vertical flat segment (or shell wall) welded to a horizontal segment (or flange). Parametric studies were performed using elasto-plastic, large-deformation nonlinear finite element analyses to determine the influence of several factors on the bolted-joint response. The factors considered included bolt preload, washer-surface-bearing size, edge boundary conditions, joint segment length, and loading history. Joint response is reported in terms of displacements, gap opening, and surface strains. Most of the factors studied were determined to have minimal effect on the bolted-joint response; however, the washer-bearing-surface size affected the response significantly.

Determining Tooth Occlusal Surface Relief Indicator by Means of Automated 3d Shape Analysis

NASA Astrophysics Data System (ADS)

Gaboutchian, A. V.; Knyaz, V. A.

2017-05-01

Determining occlusal surface relief indicator plays an important role in odontometric tooth shape analysis. An analysis of the parameters of surface relief indicators provides valuable information about closure of dental arches (occlusion) and changes in structure of teeth in lifetime. Such data is relevant for dentistry or anthropology applications. Descriptive techniques commonly used for surface relief evaluation have limited precision which, as a result, does not provide for reliability of conclusions about structure and functioning of teeth. Parametric techniques developed for such applications need special facilities and are time-consuming which limits their spread and ease to access. Nevertheless the use of 3D models, obtained by photogrammetric techniques, allows attaining required measurements accuracy and has a potential for process automation. We introduce new approaches for determining tooth occlusal surface relief indicator and provide data on efficiency in use of different indicators in natural attrition evaluation.

Cheap and fast measuring roughness on big surfaces with an imprint method

NASA Astrophysics Data System (ADS)

Schopf, C.; Liebl, J.; Rascher, R.

2017-10-01

Roughness, shape and structure of a surface offer information on the state, shape and surface characteristics of a component. Particularly the roughness of the surface dictates the subsequent polishing of the optical surface. The roughness is usually measured by a white light interferometer, which is limited by the size of the components. Using a moulding method of surfaces that are difficult to reach, an imprint is taken and analysed regarding to roughness and structure. This moulding compound method is successfully used in dental technology. In optical production, the moulding compound method is advantageous in roughness determination in inaccessible spots or on large components (astrological optics). The "replica method" has been around in metal analysis and processing. Film is used in order to take an impression of a surface. Then, it is analysed for structures. In optical production, compound moulding seems advantageous in roughness determination in inaccessible spots or on large components (astrological optics). In preliminary trials, different glass samples with different roughness levels were manufactured. Imprints were taken from these samples (based on DIN 54150 "Abdruckverfahren für die Oberflächenprüfung"). The objective of these feasibility tests was to determine the limits of this method (smallest roughness determinable / highest roughness). The roughness of the imprint was compared with the roughness of the glass samples. By comparing the results, the uncertainty of the measuring method was determined. The spectrum for the trials ranged from rough grind (0.8 μm rms), over finishing grind (0.6 μm rms) to polishing (0.1 μm rms).

Control of the surface quality parameters of machine components during static pulsed treatment

NASA Astrophysics Data System (ADS)

Komkov, V. A.; Rabinskii, L. N.; Kokoreva, O. G.; Kuprikov, N. M.

2016-12-01

A technique is developed to determine the homogeneity of the structure in a surface layer subjected to strain hardening. Static pulsed treatment is found to be one of the most effective surface plastic deformation methods that can be used to control the uniformity of hardening a surface layer. This treatment makes it possible to create a hardened surface layer to a depth of 10 mm with a homogeneous or heterogeneous structure.

Influence of Structural Features and Fracture Processes on Surface Roughness: A Case Study from the Krosno Sandstones of the Górka-Mucharz Quarry (Little Beskids, Southern Poland)

NASA Astrophysics Data System (ADS)

Pieczara, Łukasz

2015-09-01

The paper presents the results of analysis of surface roughness parameters in the Krosno Sandstones of Mucharz, southern Poland. It was aimed at determining whether these parameters are influenced by structural features (mainly the laminar distribution of mineral components and directional distribution of non-isometric grains) and fracture processes. The tests applied in the analysis enabled us to determine and describe the primary statistical parameters used in the quantitative description of surface roughness, as well as specify the usefulness of contact profilometry as a method of visualizing spatial differentiation of fracture processes in rocks. These aims were achieved by selecting a model material (Krosno Sandstones from the Górka-Mucharz Quarry) and an appropriate research methodology. The schedule of laboratory analyses included: identification analyses connected with non-destructive ultrasonic tests, aimed at the preliminary determination of rock anisotropy, strength point load tests (cleaved surfaces were obtained due to destruction of rock samples), microscopic analysis (observation of thin sections in order to determine the mechanism of inducing fracture processes) and a test method of measuring surface roughness (two- and three-dimensional diagrams, topographic and contour maps, and statistical parameters of surface roughness). The highest values of roughness indicators were achieved for surfaces formed under the influence of intragranular fracture processes (cracks propagating directly through grains). This is related to the structural features of the Krosno Sandstones (distribution of lamination and bedding).

GaN-based LEDs with a high light extraction composite surface structure fabricated by a modified YAG laser lift-off technology and the patterned sapphire substrates

NASA Astrophysics Data System (ADS)

Sun, Yongjian; Trieu, Simeon; Yu, Tongjun; Chen, Zhizhong; Qi, Shengli; Tian, Pengfei; Deng, Junjing; Jin, Xiaoming; Zhang, Guoyi

2011-08-01

Vertical structure LEDs have been fabricated with a novel light extraction composite surface structure composed of a micron grating and nano-structure. The composite surface structure was generated by using a modified YAG laser lift-off technique, separating the wafers from cone-shaped patterned sapphire substrates. LEDs thus fabricated showed the light output power increase about 1.7-2.5 times when compared with conventional vertical structure LEDs grown on plane sapphire substrates. A three-dimensional finite difference time domain method was used to simulate this new kind of LED device. It was determined that nano-structures in composite surface patterns play a key role in the improvement of light extraction efficiency of LEDs.

Kinetics of Structural Changes on GaSb(001) Singular and Vicinal Surfaces During the UHV Annealing

NASA Astrophysics Data System (ADS)

Vasev, A. V.; Putyato, M. A.; Preobrazhenskii, V. V.; Bakarov, A. K.; Toropov, A. I.

2018-05-01

The dynamics of processes of antimony desorption was investigated on the singular and vicinal GaSb(001) surface by RHEED method. The role of the terraces edges was determined during antimony evaporation in Langmuir desorption mode. It is shown that the structural transition (2x5) -> (1x3) is a complex of two transitions - order -> disorder and disorder -> order. The influence of the degree of surface miscut from the singular face on the dimension of the transition (2x5) -> DO was studied. The activation energies of structural transitions ex(2x5) -> (2x5), (2x5) -> DO and DO -> (1x3) on singular and vicinal faces GaSb(001) were determined.

Effects of mass variation on structures of differentially rotating polytropic stars

NASA Astrophysics Data System (ADS)

Kumar, Sunil; Saini, Seema; Singh, Kamal Krishan

2018-07-01

A method is proposed for determining equilibrium structures and various physical parameters of differentially rotating polytropic models of stars, taking into account the effect of mass variation inside the star and on its equipotential surfaces. The law of differential rotation has been assumed to be the form of ω2(s) =b1 +b2s2 +b3s4 . The proposed method utilizes the averaging approach of Kippenhahn and Thomas and concepts of Roche-equipotential to incorporate the effects of differential rotation on the equilibrium structures of polytropic stellar models. Mathematical expressions of determining the equipotential surfaces, volume, surface area and other physical parameters are also obtained under the effects of mass variation inside the stars. Some significant conclusions are also drawn.

A novel theoretical probe of the SrTiO3 surface under water-splitting conditions

NASA Astrophysics Data System (ADS)

Letchworth-Weaver, Kendra; Gunceler, Deniz; Arias, Tomás; Plaza, Manuel; Huang, Xin; Brock, Joel; Rodriguez-López, Joaquin; Abruña, Hector

2014-03-01

Understanding the reaction mechanisms required to generate hydrogen fuel by photoelectrolysis of water is essential to energy conversion research. These reaction pathways are strongly influenced by the geometry and electronic structure of the electrode surface under water-splitting conditions. Electrochemical microscopy has demonstrated that biasing a SrTiO3 (001) surface can lead to an increase in water-splitting activity. In operando X-ray reflectivity measurements at the Cornell High Energy Synchrotron Source (CHESS) correlate this increase in activity to a significant reorganization in the surface structure but are unable to determine the exact nature of this change. Joint Density-Functional Theory (JDFT), a rigorous yet computationally efficient alternative to molecular dynamics, provides a quantum-mechanical description of an electrode surface in contact with an aqueous environment, and a microscopically detailed description of the interfacial liquid structure. Our JDFT calculations determine the structure of the activated SrTiO3 surface and explore why it is correlated with higher activity for water splitting. With no empirical parameters whatsoever, we predict the X-ray crystal truncation rods for SrTiO3, finding excellent agreement with experiment. Funded by the Energy Materials Center at Cornell (EMC2).

Ultraviolet Light Surface Treatment as an Environmentally Benign Process for Production, Maintenance and Repair of Military Composite Structures

NASA Astrophysics Data System (ADS)

Drzal, Lawrence T.

2002-02-01

The principal objective of this work is to develop a low-cost, high-speed, environmentally benign, dry surface treatment method for production, and repair of military composite structures using ultraviolet (UV) light in ambient air. The potential advantage of this method is that it would eliminate volatile organic wastes (VOCs), reduce or eliminate the use of solutions and detergents, and provide a robust surface that would enhance or eliminate the use of solutions and detergents, and provide a robust surface that would enhance the wetting and spreading of paints, coatings and adhesives on polymeric and inorganic surfaces treated by this method. A manufacturing base for UV production equipment is in place although not for this application. There is a need for development of an environmentally friendly, cost effective as well as a robust surface treatment method that can clean a surface as well as create a beneficial chemistry for painting and produce optimum adhesive bonding of polymers, polymer composites and metal surfaces. With this in mind, three main technical objectives were sought in the work. The first objective was to determine the usefulness of UV and UV/O(3) to surface treatments to clean and chemically modify the surface of typical PMCs used in DOD systems. The second objective was to determine the effectiveness of this surface preparation for production and/or repair of adhesively bonded, painted and/or coated polymer matrix composite structures. Finally, a determination of the environmental and performance benefits of this method as a new environmentally benign processing method for the production and/or re air of adhesively SERDP, SERDP collection, robust surface, polymeric surface, inorganic surface, volatile organic compounds (VOC) emissions.

Growth and structural evolution of Sn on Ag(001): Epitaxial monolayer to thick alloy film

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

Chakraborty, Suvankar; Menon, Krishnakumar S. R., E-mail: krishna.menon@saha.ac.in

The growth and structure of Sn on Ag(001), from submonolayer to thick film coverages at room temperature, are studied using low energy electron diffraction, x-ray photoemission spectroscopy and angle-resolved photoemission spectroscopy (ARPES) techniques. The authors observe different growth modes for submonolayer Sn coverages and for higher Sn coverages. Systematic surface structural evolution, consistent with the substitution of surface Ag atoms by Sn atoms, is observed for submonolayer Sn coverages while an ordered Ag-Sn bulk alloy film is formed for higher Sn coverages with an Ag overlayer. For monolayer coverage of Sn, a pseudomorphic growth of a Sn layer without alloyingmore » is determined. ARPES results also confirm the presence of an ordered Ag overlayer on the bulk Ag-Sn alloy film, suggesting the formation of an Ag/Ag{sub 3}Sn/Ag(001) sandwich structure at the surface for higher Sn coverages. The present results illustrate the complex interplay of atomic mobilities, surface free-energies, and alloy formation energies in determining the growth and structural properties of the system.« less

Surface buckling of black phosphorus: Determination, origin, and influence on electronic structure

NASA Astrophysics Data System (ADS)

Dai, Zhongwei; Jin, Wencan; Yu, Jie-Xiang; Grady, Maxwell; Sadowski, Jerzy T.; Kim, Young Duck; Hone, James; Dadap, Jerry I.; Zang, Jiadong; Osgood, Richard M.; Pohl, Karsten

2017-12-01

The surface structure of black phosphorus materials is determined using surface-sensitive dynamical microspot low energy electron diffraction (μ LEED ) analysis using a high spatial resolution low energy electron microscopy (LEEM) system. Samples of (i) crystalline cleaved black phosphorus (BP) at 300 K and (ii) exfoliated few-layer phosphorene (FLP) of about 10 nm thickness which were annealed at 573 K in vacuum were studied. In both samples, a significant surface buckling of 0.22 Å and 0.30 Å, respectively, is measured, which is one order of magnitude larger than previously reported. As direct evidence for large buckling, we observe a set of (for the flat surface forbidden) diffraction spots. Using first-principles calculations, we find that the presence of surface vacancies is responsible for the surface buckling in both BP and FLP, and is related to the intrinsic hole doping of phosphoresce materials previously reported.

Surface buckling of black phosphorus: Determination, origin, and influence on electronic structure

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

Dai, Zhongwei; Jin, Wencan; Yu, Jie-Xiang

The surface structure of black phosphorus materials is determined using surface-sensitive dynamical microspot low energy electron diffraction ( μ LEED ) analysis using a high spatial resolution low energy electron microscopy (LEEM) system. Samples of (i) crystalline cleaved black phosphorus (BP) at 300 K and (ii) exfoliated few-layer phosphorene (FLP) of about 10 nm thickness which were annealed at 573 K in vacuum were studied. In both samples, a significant surface buckling of 0.22 Å and 0.30 Å, respectively, is measured, which is one order of magnitude larger than previously reported. As direct evidence for large buckling, we observe amore » set of (for the flat surface forbidden) diffraction spots. Using first-principles calculations, we find that the presence of surface vacancies is responsible for the surface buckling in both BP and FLP, and is related to the intrinsic hole doping of phosphoresce materials previously reported.« less

Surface buckling of black phosphorus: Determination, origin, and influence on electronic structure

DOE PAGES

Dai, Zhongwei; Jin, Wencan; Yu, Jie-Xiang; ...

2017-12-29

The surface structure of black phosphorus materials is determined using surface-sensitive dynamical microspot low energy electron diffraction ( μ LEED ) analysis using a high spatial resolution low energy electron microscopy (LEEM) system. Samples of (i) crystalline cleaved black phosphorus (BP) at 300 K and (ii) exfoliated few-layer phosphorene (FLP) of about 10 nm thickness which were annealed at 573 K in vacuum were studied. In both samples, a significant surface buckling of 0.22 Å and 0.30 Å, respectively, is measured, which is one order of magnitude larger than previously reported. As direct evidence for large buckling, we observe amore » set of (for the flat surface forbidden) diffraction spots. Using first-principles calculations, we find that the presence of surface vacancies is responsible for the surface buckling in both BP and FLP, and is related to the intrinsic hole doping of phosphoresce materials previously reported.« less

Structure of high-index GaAs surfaces - the discovery of the stable GaAs(2511) surface

NASA Astrophysics Data System (ADS)

Jacobi, K.; Geelhaar, L.; Márquez, J.

We present a brief overview of surface structures of high-index GaAs surfaces, putting emphasis on recent progress in our own laboratory. By adapting a commercial scanning tunneling microscope (STM) to our molecular beam epitaxy and ultra high vacuum analysis chamber system, we have been able to atomically resolve the GaAs( {1} {1} {3})B(8 ×1), (114)Aα2(2×1), (137), (3715), and (2511) surface structures. In cooperation with P. Kratzer and M. Scheffler from the Theory Department of the Fritz-Haber Institute we determined the structure of some of these surfaces by comparing total-energy calculations and STM image simulations with the atomically resolved STM images. We present the results for the {112}, {113}, and {114} surfaces. Then we describe what led us to proceed into the inner parts of the stereographic triangle and to discover the hitherto unknown stable GaAs(2511) surface.

Determination of the object surface function by structured light: application to the study of spinal deformities

NASA Astrophysics Data System (ADS)

Buendía, M.; Salvador, R.; Cibrián, R.; Laguia, M.; Sotoca, J. M.

1999-01-01

The projection of structured light is a technique frequently used to determine the surface shape of an object. In this paper, a new procedure is described that efficiently resolves the correspondence between the knots of the projected grid and those obtained on the object when the projection is made. The method is based on the use of three images of the projected grid. In two of them the grid is projected over a flat surface placed, respectively, before and behind the object; both images are used for calibration. In the third image the grid is projected over the object. It is not reliant on accurate determination of the camera and projector pair relative to the grid and object. Once the method is calibrated, we can obtain the surface function by just analysing the projected grid on the object. The procedure is especially suitable for the study of objects without discontinuities or large depth gradients. It can be employed for determining, in a non-invasive way, the patient's back surface function. Symmetry differences permit a quantitative diagnosis of spinal deformities such as scoliosis.

Structure determination of a multilayer with an island-like overlayer using hard x-ray photoelectron spectroscopy

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

Isomura, N., E-mail: isomura@mosk.tytlabs.co.jp; Kataoka, K.; Horibuchi, K.

We use hard X-ray photoelectron spectroscopy (HAXPES) to obtain the surface structure of a multilayer Au/SiO{sub 2}/Si substrate sample with an island-like overlayer. Photoelectron intensities are measured as a function of incident photon energy (PE) and take-off angle (TOA, measured from the sample surface). The Au layer coverage and Au and SiO{sub 2} layer thicknesses are obtained by the PE dependence, and are used for the following TOA analysis. The Au island lateral width in the cross section is obtained by the TOA dependence, including information about surface roughness, in consideration of the island shadowing at small TOAs. In bothmore » cases, curve-fitting analysis is conducted. The surface structure, which consists of layer thicknesses, overlayer coverage and island width, is determined nondestructively by a combination of PE and TOA dependent HAXPES measurements.« less

Effect of abrasive water jet on the structure of the surface layer of Al-Mg alloy

NASA Astrophysics Data System (ADS)

Tabatchikova, T. I.; Tereshchenko, N. A.; Yakovleva, I. L.; Gudnev, N. Z.

2017-09-01

Optical, scanning, and transmission electron microscopy methods, and X-ray diffraction analysis have been used to study the changes in the structure and the microhardness in the surface layer of the Al-Mg (5.8-6.8 wt %) alloy after water jet cutting. The dislocation density, the sizes of coherent scattering regions, and microdistortions have been determined. The transformation of the fine structure has been revealed in the displacement from the alloy volume to the abrasive-waterjet cutting surface.

Study to determine peening stress profile of rod peened aluminum structural alloys versus shot peened material

NASA Technical Reports Server (NTRS)

Rosas, R. E.; Calfin, B. G.

1976-01-01

The objective of this program was to determine the peening stress profiles of rod peened aluminum structural alloys versus shot peened material to define the effective depth of the compressed surface layer.

Periodic surface structure creation by UV femtosecond pulses on silicon

NASA Astrophysics Data System (ADS)

Gilicze, Barnabás; Moczok, Márió; Madarász, Dániel; Juhász, Nóra; Racskó, Bence; Nánai, László

2017-01-01

Laser-induced periodic surface structures are created on Si (100) and Si (111) wafers by 500 fs laser pulses at 248 nm. The periodic structure is concentric and highly regular. The spatial period is consistently varying between 1.1 µm and 3.3 µm in the radial direction. It is shown that the fluence of the irradiation at the same pulse number determines the size of the area where the periodic structure is created and for the same fluence the pulse number determines the regularity of the created grooves by melting processes. The origin of this structure is identified as the inhomogeneity of the laser beam profile caused by Fresnel diffraction close to the focal plane. Further improvement of the formation of periodic structure with femtosecond laser pulses is suggested.

Method for determining optimal supercell representation of interfaces

NASA Astrophysics Data System (ADS)

Stradi, Daniele; Jelver, Line; Smidstrup, Søren; Stokbro, Kurt

2017-05-01

The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of the corresponding matched interface. We apply this method to explore two relevant classes of interfaces for which accurate structural measurements of the interface are available: (i) the interface between pentacene crystals and the (1 1 1) surface of gold, and (ii) the interface between the semiconductor indium-arsenide and aluminum. For both systems, we demonstrate that the presented method predicts interface geometries in good agreement with those measured experimentally, which present nontrivial matching characteristics and would be difficult to guess without relying on automated structure-searching methods.

Surface modes and reconstruction of diamond structure crystals

NASA Astrophysics Data System (ADS)

Goldammer, W.; Ludwig, W.; Zierau, W.

1986-08-01

Applying our recently proposed Green function method we calculate the surface phonon spectra for the (111) surfaces of the diamond structure crystals C, Si, Ge and α-Sn on the basis of a phenomenological force constant model. Allowing for changes in the surface force constants we investigate the possibility of a surface phonon softening. Relating these soft modes to surface reconstructions we find evidence for a Si (7 × 7), Ge (8 × 8) and α-Sn (3 × 3) reconstruction, while diamond does not exhibit a soft mode behavior at all. We can thus explain the occurrence of different surface structures in these geometrically identical crystals as being determined to a great extent already by bulk properties. Finally, we derive models of the reconstructed surfaces and discuss our model for the Si (7 × 7) surface with respect to experimental TED patterns.

Influence of controlled surface oxidation on the magnetic anisotropy of Co ultrathin films

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

Di, N.; Maroun, F., E-mail: fouad.maroun@polytechnique.fr; Allongue, P.

2015-03-23

We studied the influence of controlled surface-limited oxidation of electrodeposited epitaxial Co(0001)/Au(111) films on their magnetic anisotropy energy using real time in situ magneto optical Kerr effect and density functional theory (DFT) calculations. We investigated the Co first electrochemical oxidation step which we demonstrate to be completely reversible and determined the structure of this oxide layer. We show that the interface magnetic anisotropy of the Co film increases by 0.36 erg/cm{sup 2} upon Co surface oxidation. We performed DFT calculations to determine the different surface structures in a wide potential range as well as the charge transfer at the Co surface.more » Our results suggest that the magnetic anisotropy change is correlated with a positive charge increase of 0.54 e{sup −} for the Co surface atom upon oxidation.« less

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.

Simultaneous Determination of Structure and Event Location Using Body and Surface Wave Measurements at a Single Station: Preparation for Mars Data from the InSight Mission

NASA Astrophysics Data System (ADS)

Panning, M. P.; Banerdt, W. B.; Beucler, E.; Blanchette-Guertin, J. F.; Boese, M.; Clinton, J. F.; Drilleau, M.; James, S. R.; Kawamura, T.; Khan, A.; Lognonne, P. H.; Mocquet, A.; van Driel, M.

2015-12-01

An important challenge for the upcoming InSight mission to Mars, which will deliver a broadband seismic station to Mars along with other geophysical instruments in 2016, is to accurately determine event locations with the use of a single station. Locations are critical for the primary objective of the mission, determining the internal structure of Mars, as well as a secondary objective of measuring the activity of distribution of seismic events. As part of the mission planning process, a variety of techniques have been explored for location of marsquakes and inversion of structure, and preliminary procedures and software are already under development as part of the InSight Mars Quake and Mars Structure Services. One proposed method, involving the use of recordings of multiple-orbit surface waves, has already been tested with synthetic data and Earth recordings. This method has the strength of not requiring an a priori velocity model of Mars for quake location, but will only be practical for larger events. For smaller events where only first orbit surface waves and body waves are observable, other methods are required. In this study, we implement a transdimensional Bayesian inversion approach to simultaneously invert for basic velocity structure and location parameters (epicentral distance and origin time) using only measurements of body wave arrival times and dispersion of first orbit surface waves. The method is tested with synthetic data with expected Mars noise and Earth data for single events and groups of events and evaluated for errors in both location and structural determination, as well as tradeoffs between resolvable parameters and the effect of 3D crustal variations.

Thermodynamic Stability of Molybdenum Oxycarbides Formed from Orthorhombic Mo 2 C in Oxygen-Rich Environments

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

Likith, S. R. J.; Farberow, C. A.; Manna, S.

Molybdenum carbide (Mo 2C) nanoparticles and thin films are particularly suitable catalysts for catalytic fast pyrolysis (CFP) as they are effective for deoxygenation and can catalyze certain reactions that typically occur on noble metals. Oxygen deposited during deoxygenation reactions may alter the carbide structure, leading to the formation of oxycarbides, which can determine changes in catalytic activity or selectivity. Despite emerging spectroscopic evidence of bulk oxycarbides, so far there have been no reports of their precise atomic structure or their relative stability with respect to orthorhombic Mo 2C. This knowledge is essential for assessing the catalytic properties of molybdenum (oxy)carbidesmore » for CFP. In this article, we use density functional theory (DFT) calculations to (a) describe the thermodynamic stability of surface and subsurface configurations of oxygen and carbon atoms for a commonly studied Mo-terminated surface of orthorhombic Mo 2C and (b) determine atomic structures for oxycarbides with a Mo:C ratio of 2:1. The surface calculations suggest that oxygen atoms are not stable under the top Mo layer of the Mo 2C(100) surface. Coupling DFT calculations with a polymorph sampling method, we determine (Mo 2C) xO y oxycarbide structures for a wide range of oxygen compositions. Oxycarbides with lower oxygen content (y/x = 2) adopt layered structures reminiscent of the parent carbide phase, with flat Mo layers separated by layers of oxygen and carbon; for higher oxygen content, our results suggest the formation of amorphous phases, as the atomic layers lose their planarity with increasing oxygen content. We characterize the oxidation states of Mo in the oxycarbide structures determined computationally, and simulate their X-ray diffraction (XRD) patterns in order to facilitate comparisons with experiments. Our study may provide a platform for large-scale investigations of the catalytic properties of oxycarbides and their surfaces and for tailoring the catalytic properties for different desired reactions.« less

Thermodynamic Stability of Molybdenum Oxycarbides Formed from Orthorhombic Mo 2 C in Oxygen-Rich Environments

DOE PAGES

Likith, S. R. J.; Farberow, C. A.; Manna, S.; ...

2017-12-20

Molybdenum carbide (Mo 2C) nanoparticles and thin films are particularly suitable catalysts for catalytic fast pyrolysis (CFP) as they are effective for deoxygenation and can catalyze certain reactions that typically occur on noble metals. Oxygen deposited during deoxygenation reactions may alter the carbide structure, leading to the formation of oxycarbides, which can determine changes in catalytic activity or selectivity. Despite emerging spectroscopic evidence of bulk oxycarbides, so far there have been no reports of their precise atomic structure or their relative stability with respect to orthorhombic Mo 2C. This knowledge is essential for assessing the catalytic properties of molybdenum (oxy)carbidesmore » for CFP. In this article, we use density functional theory (DFT) calculations to (a) describe the thermodynamic stability of surface and subsurface configurations of oxygen and carbon atoms for a commonly studied Mo-terminated surface of orthorhombic Mo 2C and (b) determine atomic structures for oxycarbides with a Mo:C ratio of 2:1. The surface calculations suggest that oxygen atoms are not stable under the top Mo layer of the Mo 2C(100) surface. Coupling DFT calculations with a polymorph sampling method, we determine (Mo 2C) xO y oxycarbide structures for a wide range of oxygen compositions. Oxycarbides with lower oxygen content (y/x = 2) adopt layered structures reminiscent of the parent carbide phase, with flat Mo layers separated by layers of oxygen and carbon; for higher oxygen content, our results suggest the formation of amorphous phases, as the atomic layers lose their planarity with increasing oxygen content. We characterize the oxidation states of Mo in the oxycarbide structures determined computationally, and simulate their X-ray diffraction (XRD) patterns in order to facilitate comparisons with experiments. Our study may provide a platform for large-scale investigations of the catalytic properties of oxycarbides and their surfaces and for tailoring the catalytic properties for different desired reactions.« less

Oxide surfaces and metal/oxide interfaces studied by grazing incidence X-ray scattering

NASA Astrophysics Data System (ADS)

Renaud, Gilles

Experimental determinations of the atomic structure of insulating oxide surfaces and metal/oxide interfaces are scarce, because surface science techniques are often limited by the insulating character of the substrate. Grazing incidence X-ray scattering (GIXS), which is not subject to charge effects, can provide very precise information on the atomic structure of oxide surfaces: roughness, relaxation and reconstruction. It is also well adapted to analyze the atomic structure, the registry, the misfit relaxation, elastic or plastic, the growth mode and the morphology of metal/oxide interfaces during their growth, performed in situ. GIXS also allows the analysis of thin films and buried interfaces, in a non-destructive way, yielding the epitaxial relationships, and, by variation of the grazing incidence angle, the lattice parameter relaxation along the growth direction. On semi-coherent interfaces, the existence of an ordered network of interfacial misfit dislocations can be demonstrated, its Burger's vector determined, its ordering during in situ annealing cycles followed, and sometimes even its atomic structure can be addressed. Careful analysis during growth allows the modeling of the dislocation nucleation process. This review emphasizes the new information that GIXS can bring to oxide surfaces and metal/oxide interfaces by comparison with other surface science techniques. The principles of X-ray diffraction by surfaces and interfaces are recalled, together with the advantages and properties of grazing angles. The specific experimental requirements are discussed. Recent results are presented on the determination of the atomic structure of relaxed or reconstructed oxide surfaces. A description of results obtained during the in situ growth of metal on oxide surfaces is also given, as well as investigations of thick metal films on oxide surfaces, with lattice parameter misfit relaxed by an array of dislocations. Recent work performed on oxide thin films having important physical properties such as superconductivity or magnetism is also briefly reviewed. The strengths and limitations of the technique, such as the need for single crystals and surfaces of high crystalline quality are discussed. Finally, an outlook of future prospects in the field is given, such as the study of more complex oxide surfaces, vicinal surfaces, reactive metal/oxide interfaces, metal oxidation processes, the use of surfactants to promote wetting of a metal deposited on an oxide surface or the study of oxide/liquid interfaces in a non-UHV environment.

Rotational Parameters from Vibronic Eigenfunctions of Jahn-Teller Active Molecules

NASA Astrophysics Data System (ADS)

Garner, Scott M.; Miller, Terry A.

2017-06-01

The structure in rotational spectra of many free radical molecules is complicated by Jahn-Teller distortions. Understanding the magnitudes of these distortions is vital to determining the equilibrium geometric structure and details of potential energy surfaces predicted from electronic structure calculations. For example, in the recently studied {\\widetilde{A}^2E^{''} } state of the NO_3 radical, the magnitudes of distortions are yet to be well understood as results from experimental spectroscopic studies of its vibrational and rotational structure disagree with results from electronic structure calculations of the potential energy surface. By fitting either vibrationally resolved spectra or vibronic levels determined by a calculated potential energy surface, we obtain vibronic eigenfunctions for the system as linear combinations of basis functions from products of harmonic oscillators and the degenerate components of the electronic state. Using these vibronic eigenfunctions we are able to predict parameters in the rotational Hamiltonian such as the Watson Jahn-Teller distortion term, h_1, and compare with the results from the analysis of rotational experiments.

Method for Estimating Operational Loads on Aerospace Structures Using Span-Wisely Distributed Surface Strains

NASA Technical Reports Server (NTRS)

Ko, William L.; Fleischer, Van Tran

2013-01-01

This report presents a new method for estimating operational loads (bending moments, shear loads, and torques) acting on slender aerospace structures using distributed surface strains (unidirectional strains). The surface strain-sensing stations are to be evenly distributed along each span-wise strain-sensing line. A depth-wise cross section of the structure along each strain-sensing line can then be considered as an imaginary embedded beam. The embedded beam was first evenly divided into multiple small domains with domain junctures matching the strain-sensing stations. The new method is comprised of two steps. The first step is to determine the structure stiffness (bending or torsion) using surface strains obtained from a simple bending (or torsion) loading case, for which the applied bending moment (or torque) is known. The second step is to use the strain-determined structural stiffness (bending or torsion), and a new set of surface strains induced by any other loading case to calculate the associated operational loads (bending moments, shear loads, or torques). Performance of the new method for estimating operational loads was studied in light of finite-element analyses of several example structures subjected to different loading conditions. The new method for estimating operational loads was found to be fairly accurate, and is very promising for applications to the flight load monitoring of flying vehicles with slender wings.

Photoemission analysis of chemically modified TlBr surfaces for improved radiation detectors

NASA Astrophysics Data System (ADS)

Nelson, A. J.; Lee, J.-S.; Stanford, J. A.; Grant, W. K.; Voss, L. F.; Beck, P. R.; Graff, R. T.; Swanberg, E. L.; Conway, A. M.; Nikolic, R. J.; Payne, S. A.; Kim, H.; Cirignano, L. J.; Shah, K.

2013-09-01

Device-grade TlBr was subjected to various chemical treatments used in room temperature radiation detector fabrication to determine the resulting surface composition and electronic structure. Samples of as polished TlBr were treated separately with 2%Br:MeOH, 10%HF, 10%HCl and 96%SOCl2 solutions. High-resolution photoemission measurements on the valence band electronic structure and Tl 4f, Br 3d, Cl 2p and S 2p core lines were used to evaluate surface chemistry. Results suggest anion substitution at the surface with subsequent shallow heterojunction formation. Surface chemistry and valence band electronic structure were further correlated with the goal of optimizing the long-term stability and radiation response.

Influence of the Compositional Grading on Concentration of Majority Charge Carriers in Near-Surface Layers of n(p)-HgCdTe Grown by Molecular Beam Epitaxy

NASA Astrophysics Data System (ADS)

Voitsekhovskii, A. V.; Nesmelov, S. N.; Dzyadukh, S. M.

2018-02-01

The capacitive characteristics of metal-insulator-semiconductor (MIS) structures based on the compositionally graded Hg1-xCdxTe created by molecular beam epitaxy have been experimentally investigated in a wide temperature range (8-77 K). A program has been developed for numerical simulation of ideal capacitance-voltage (C-V) characteristics in the low-frequency and high-frequency approximations. The concentrations of the majority carriers in the near-surface semiconductor layer are determined from the values of the capacitances in the minima of low-frequency C-V curves. For MIS structures based on p-Hg1-xCdxTe, the effect of the presence of the compositionally graded layer on the hole concentration in the near-surface semiconductor layer, determined from capacitive measurements, has not been established. Perhaps this is due to the fact that the concentration of holes in the near-surface layer largely depends on the type of dielectric coating and the regimes of its application. For MIS structures based on n-Hg1-x Cd x Te (x = 0.22-0.23) without a graded-gap layer, the electron concentration determined by the proposed method is close to the average concentration determined by the Hall measurements. The electron concentration in the near-surface semiconductor layer of the compositionally graded n-Hg1-x Cd x Te (x = 0.22-0.23) found from the minimum capacitance value is much higher than the average electron concentration determined by the Hall measurements. The results are qualitatively explained by the creation of additional intrinsic donor-type defects in the near-surface compositionally graded layer of n-Hg1-x Cd x Te.

Controllability of Surface Water Networks

NASA Astrophysics Data System (ADS)

Riasi, M. Sadegh; Yeghiazarian, Lilit

2017-12-01

To sustainably manage water resources, we must understand how to control complex networked systems. In this paper, we study surface water networks from the perspective of structural controllability, a concept that integrates classical control theory with graph-theoretic formalism. We present structural controllability theory and compute four metrics: full and target controllability, control centrality and control profile (FTCP) that collectively determine the structural boundaries of the system's control space. We use these metrics to answer the following questions: How does the structure of a surface water network affect its controllability? How to efficiently control a preselected subset of the network? Which nodes have the highest control power? What types of topological structures dominate controllability? Finally, we demonstrate the structural controllability theory in the analysis of a wide range of surface water networks, such as tributary, deltaic, and braided river systems.

Composition and structure of surfaces by time-of-flight scattering and recoiling spectrometry (TOF-SARS)

NASA Astrophysics Data System (ADS)

Ahn, Jeongheon

1997-10-01

Time-of-flight scattering and recoiling spectrometry (TOF-SARS) was applied to characterize surface structures in order to understand the chemical and physical phenomena on various surfaces. The combination of TOF-SARS, LEED, and classical ion trajectory simulations has allowed characterization of the elemental composition in the outermost atomic layers, surface symmetry, and possible reconstruction or relaxation. The composition and structure of the CdS\\{0001\\}-(1 x 1) and CdS\\{000bar1\\}-(1 x 1) surfaces were investigated. The termination layer of each surface was determined by grazing incidence TOF-SARS. Both (1 x 1) surfaces are bulk-terminated without any reconstruction or relaxation detected by TOF-SARS. Each surface has two domains which are rotated by 60sp° from each other and there exist steps on both surfaces. The CdS\\{0001\\}-(1 x 1) surface is stabilized by O and H covering half a monolayer which are structurally ordered on the surface, while the O and H on the CdS\\{000bar1\\}-(1 x 1) stabilize the surface without ordering. The study of GaN\\{000bar1\\}-(1 x 1) shows the bulk-termination of the surface with no detectable reconstruction or relaxation. The surface is terminated in a N layer with Ga in the 2sp{nd}-layer. H atoms are bound to the outermost N atoms with a coverage of ˜3/4 monolayer and protrude outward from the surface. The surface termination, composition and structure of the Alsb2Osb3 (sapphire) were examined. The surface relaxation was studied quantitatively using classical ion trajectory simulations along with TOF-SARS. The surface undergoes 1sp{st}{-}2sp{nd}-layer relaxation as large as 0.5 A from the bulk value resulting in near coplanarity of Al and O atoms. The reconstruction of the Ni\\{100\\}-(2 x 2)-C surface was studied by TOF-SARS. The surface contained 80% of the (2 x 2)p4g phase and 20% of the unreconstructed (2 x 2) phase. The displacement of Ni atoms was determined by comparing the experimental and simulated results.

Water infiltration and surface soil structural properties as influenced by animal traffic in the Southern Piedmont USA

USDA-ARS?s Scientific Manuscript database

Surface-soil structural condition in long-term perennial pastures is expected to be modified by how forage is (a) harvested through haying or grazing and (b) stimulated through source of nutrient application. We determined the effects of harvest management and nutrient source on macropore filling, ...

Significance of wall structure, macromolecular composition, and surface polymers to the survival and transport of Cryptosporidium parvum Oocysts

USDA-ARS?s Scientific Manuscript database

The structure and composition of the oocyst wall are primary factors determining the survival of Cryptosporidium parvum oocysts outside the host. An external polymer matrix (glycocalyx) may mediate interactions with environmental surfaces and, thus, affect the transport of oocysts in water, soil, an...

Mechanically durable carbon nanotube-composite hierarchical structures with superhydrophobicity, self-cleaning, and low-drag.

PubMed

Jung, Yong Chae; Bhushan, Bharat

2009-12-22

Superhydrophobic surfaces with high contact angle and low contact angle hysteresis exhibit a self-cleaning effect and low drag for fluid flow. The lotus (Nelumbo nucifera) leaf is one of the examples found in nature for superhydrophobic surfaces. For the development of superhydrophobic surfaces, which is important for various applications such as glass windows, solar panels, and microchannels, materials and fabrication methods need to be explored to provide mechanically durable surfaces. It is necessary to perform durability studies on these surfaces. Carbon nanotube (CNT), composite structures which would lead to superhydrophobicity, self-cleaning, and low-drag, were prepared using a spray method. As a benchmark, structured surfaces with lotus wax were also prepared to compare with the durability of CNT composite structures. To compare the durability of the various fabricated surfaces, waterfall/jet tests were conducted to determine the loss of superhydrophobicity by changing the flow time and pressure conditions. Wear and friction studies were also performed using an atomic force microscope (AFM) and a ball-on-flat tribometer. The changes in the morphology of the structured surfaces were examined by AFM and optical imaging. We find that superhydrophobic CNT composite structures showed good mechanical durability, superior to the structured surfaces with lotus wax, and may be suitable for real world applications.

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

Nelson, A. J.; Voss, L. F.; Beck, P. R.

We subjected device-grade TlBr to various chemical treatments used in room temperature radiation detector fabrication to determine the resulting surface composition and electronic structure. As-polished TlBr was treated separately with HCl, SOCl 2, Br:MeOH and HF solutions. High-resolution photoemission measurements on the valence band electronic structure and Tl 4f, Br 3d, Cl 2p and S 2p core lines were used to evaluate surface chemistry and shallow heterojunction formation. Surface chemistry and valence band electronic structure were correlated with the goal of optimizing the long-term stability and radiation response.

X-ray photoemission analysis of chemically modified TlBr surfaces for improved radiation detectors

DOE PAGES

Nelson, A. J.; Voss, L. F.; Beck, P. R.; ...

2013-01-12

We subjected device-grade TlBr to various chemical treatments used in room temperature radiation detector fabrication to determine the resulting surface composition and electronic structure. As-polished TlBr was treated separately with HCl, SOCl 2, Br:MeOH and HF solutions. High-resolution photoemission measurements on the valence band electronic structure and Tl 4f, Br 3d, Cl 2p and S 2p core lines were used to evaluate surface chemistry and shallow heterojunction formation. Surface chemistry and valence band electronic structure were correlated with the goal of optimizing the long-term stability and radiation response.

X-ray photoemission analysis of chemically modified TlBr surfaces for improved radiation detectors

NASA Astrophysics Data System (ADS)

Nelson, A. J.; Voss, L. F.; Beck, P. R.; Graff, R. T.; Conway, A. M.; Nikolic, R. J.; Payne, S. A.; Lee, J.-S.; Kim, H.; Cirignano, L.; Shah, K.

2013-04-01

Device-grade TlBr was subjected to various chemical treatments used in room temperature radiation detector fabrication to determine the resulting surface composition and electronic structure. As-polished TlBr was treated separately with HCl, SOCl2, Br:MeOH, and HF solutions. High-resolution photoemission measurements on the valence band electronic structure and Tl 4f, Br 3d, Cl 2p, and S 2p core lines were used to evaluate surface chemistry and shallow heterojunction formation. Surface chemistry and valence band electronic structure were correlated with the goal of optimizing the long-term stability and radiation response.

Roughness of biopores and cracks in Bt-horizons by confocal laser scanning microscopy

NASA Astrophysics Data System (ADS)

Leue, Martin; Gerke, Horst H.

2016-04-01

During preferential flow events in structured soils, the movement of water and reactive solutes is mostly restricted to larger inter-aggregate pores, cracks, and biopores. The micro-topography of such macropores in terms of pore shapes, geometry, and roughness is crucial for describing the exchange of water and solutes between macropores and the soil matrix. The objective of this study was to determine the surface roughness of intact structural surfaces from the Bt-horizon of Luvisols by confocal laser scanning microscopy. For this purpose, samples with the structural surface types including cracks with and without clay-organic coatings from Bt-horizons developed on loess and glacial till were compared. The surface roughness of these structures was calculated in terms of three parameters from selected surface regions of 0.36 mm² determined with a confocal laser scanning microscope of the type Keyence VK-X100K. These data were evaluated in terms of the root-mean-squared roughness, Rq, the curvature, Rku, and the ratio between surface area and base area, RA. Values of Rq and RA were smaller for coated as compared to uncoated cracks and earthworm burrows of the Bt-horizons from both parent materials. The results indicated that the illuviation of clayey material led to a "smoothing" of the crack surfaces, which was similar for the coarser textured till-Bt and the finer-textured loess-Bt surfaces. The roughness indicated by Rq and RA values was only slightly smaller and that indicated by Rku slightly higher for the structural surfaces from the loess as compared to those from the glacial till. These results suggest a minor importance of the parent material on the roughness of structural surfaces in the Bt-horizon. The similarity of Rq, RA, and Rku values between surfaces of earthworm burrows and uncoated cracks did not confirm an expected smoothing effect of the burrow walls by the earthworm. In contrast to burrow walls, root channels from the loess-Bt were smoother than the surfaces of the other structure types, suggesting that the two types of biopores have to be distinguished when describing preferential flow and macropore-matrix exchange. Nevertheless, the confocal laser microscopy technique proved useful for characterizing the roughness of intact structural surfaces.

Temperature effects on the atomic structure and kinetics in single crystal electrochemistry

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

Gründer, Yvonne; Markovic, Nenad M.; Thompson, Paul

2015-01-01

The influence of temperature on the atomic structure at the electrochemical interface has been studied using in-situ surface x-ray scattering (SXS) during the formation of metal monolayers on a Au(111) electrode. For the surface reconstruction of Au(111), higher temperatures increase the mobility of surface atoms in the unreconstructed phase which then determines the surface ordering during the formation of the reconstruction. For the underpotential deposition (UPD) systems, the surface diffusion of the depositing metal adatoms is significantly reduced at low temperatures which results in the frustration of ordered structures in the case of Cu UPD, occurring on a Br-modified surface,more » and in the formation of a disordered Ag monolayer during Ag UPD. The results indicate that temperature changes affect the mass transport and diffusion of metal adatoms on the electrode surface. This demonstrates the importance of including temperature as a variable in studying surface structure and reactions at the electrochemical interface.« less

Slip-additive migration, surface morphology, and performance on injection moulded high-density polyethylene closures.

PubMed

Dulal, Nabeen; Shanks, Robert; Gengenbach, Thomas; Gill, Harsharn; Chalmers, David; Adhikari, Benu; Pardo Martinez, Isaac

2017-11-01

The amount and distribution of slip agents, erucamide, and behenamide, on the surface of high-density polyethene, is determined by integral characteristics of slip agent structure and polymer morphology. A suite of surface analysis techniques was applied to correlate physicochemical properties with slip-additive migration behaviour and their surface morphology. The migration, surface morphology and physicochemical properties of the slip additives, crystallinity and orientation of polyethene spherulites and interaction between slip additives and high-density polyethene influence the surface characteristics. The high-density polyethene closures were produced with erucamide and behenamide separately and stored until they produced required torque. Surface composition was determined employing spectroscopy and gas chromatography. The distribution of additives was observed under optical, scanning electron and atomic force microscopes. The surface energy, crystallinity and application torque were measured using contact angle, differential scanning calorimeter and a torque force tester respectively. Each slip additive produced a characteristic amide peak at 1645cm -1 in infrared spectroscopy and peaks of oxygen and nitrogen in X-ray photoelectron spectroscopy, suggesting their presence on the surface. The erucamide produced placoid scale-like structures and behenamide formed denticulate structures. The surface erucamide and behenamide responsible for reducing the torque was found to be 15.7µg/cm 2 and 1.7µg/cm 2 . Copyright © 2017 Elsevier Inc. All rights reserved.

Surface structures of L10-MnGa (001) by scanning tunneling microscopy and first-principles theory

NASA Astrophysics Data System (ADS)

Corbett, J. P.; Guerrero-Sanchez, J.; Richard, A. L.; Ingram, D. C.; Takeuchi, N.; Smith, A. R.

2017-11-01

We report on the surface reconstructions of L10-ordered MnGa (001) thin films grown by molecular beam epitaxy on a 50 nm Mn3N2 (001) layer freshly grown on a magnesium oxide (001) substrate. Scanning tunneling microscopy, Auger electron spectroscopy, and reflection high energy electron diffraction are combined with first-principles density functional theory calculations to determine the reconstructions of the L10-ordered MnGa (001) surface. We find two lowest energy reconstructions of the MnGa (001) face: a 1 × 1 Ga-terminated structure and a 1 × 2 structure with a Mn replacing a Ga in the 1 × 1 Ga-terminated surface. The 1 × 2 reconstruction forms a row structure along [100]. The manganese:gallium stoichiometry within the surface based on theoretical modeling is in good agreement with experiment. Magnetic moment calculations for the two lowest energy structures reveal important surface and bulk effects leading to oscillatory total magnetization for ultra-thin MnGa (001) films.

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

Poletika, T. M., E-mail: poletm@ispms.tsc.ru; Girsova, S. L., E-mail: llm@ispms.tsc.ru; Meisner, L. L., E-mail: girs@ispms.tsc.ru

The structure of the surface and near-surface layers of single crystals of NiTi, differently oriented relative to the direction of ion beam treatment was investigated. The role of the crystallographic orientation in formation of structure of surface layers after ion-plasma alloying was revealed. It was found that the orientation effects of selective sputtering and channeling determine the thickness of the oxide and amorphous layers, the depth of penetration of ions and impurities, the distribution of Ni with depth.

Determination of the three-dimensional structure of oligosaccharides in the solid state from experimental 13C NMR data and ab initio chemical shift surfaces.

PubMed

Sergeyev, Ivan; Moyna, Guillermo

2005-05-02

A novel method for the determination of the three-dimensional (3D) structure of oligosaccharides in the solid state using experimental 13C NMR data is presented. The approach employs this information, combined with 13C chemical shift surfaces (CSSs) for the glycosidic bond carbons in the generation of NMR pseudopotential energy functions suitable for use as constraints in molecular modeling simulations. Application of the method to trehalose, cellobiose, and cellotetraose produces 3D models that agree remarkably well with the reported X-ray structures, with phi and psi dihedral angles that are within 10 degrees from the ones observed in the crystals. The usefulness of the approach is further demonstrated in the determination of the 3D structure of the cellohexaose, an hexasaccharide for which no X-ray data has been reported, as well as in the generation of accurate structural models for cellulose II and amylose V6.

Determination of the density of surface states at the semiconductor-insulator interface in a metal-insulator-semiconductor structure

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

Gulyamov, G., E-mail: Gulyamov1949@rambler.ru; Sharibaev, N. U.

2011-02-15

The temporal dependence of thermal generation of electrons from occupied surface states at the semiconductor-insulator interface in a metal-insulator-semiconductor structure is studied. It is established that, at low temperatures, the derivative of the probability of depopulation of occupied surface states with respect to energy is represented by the Dirac {delta} function. It is shown that the density of states of a finite number of discrete energy levels under high-temperature measurements manifests itself as a continuous spectrum, whereas this spectrum appears discrete at low temperatures. A method for processing the continuous spectrum of the density of surface states is suggested thatmore » method makes it possible to determine the discrete energy spectrum. The obtained results may be conducive to an increase in resolution of the method of non-stationary spectroscopy of surface states.« less

Structural Comparison of Different Antibodies Interacting with Parvovirus Capsids

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

Hafenstein, Susan; Bowman, Valorie D.; Sun, Tao

2009-05-13

The structures of canine parvovirus (CPV) and feline parvovirus (FPV) complexed with antibody fragments from eight different neutralizing monoclonal antibodies were determined by cryo-electron microscopy (cryoEM) reconstruction to resolutions varying from 8.5 to 18 {angstrom}. The crystal structure of one of the Fab molecules and the sequence of the variable domain for each of the Fab molecules have been determined. The structures of Fab fragments not determined crystallographically were predicted by homology modeling according to the amino acid sequence. Fitting of the Fab and virus structures into the cryoEM densities identified the footprints of each antibody on the viral surface.more » As anticipated from earlier analyses, the Fab binding sites are directed to two epitopes, A and B. The A site is on an exposed part of the surface near an icosahedral threefold axis, whereas the B site is about equidistant from the surrounding five-, three-, and twofold axes. One antibody directed to the A site binds CPV but not FPV. Two of the antibodies directed to the B site neutralize the virus as Fab fragments. The differences in antibody properties have been linked to the amino acids within the antibody footprints, the position of the binding site relative to the icosahedral symmetry elements, and the orientation of the Fab structure relative to the surface of the virus. Most of the exposed surface area was antigenic, although each of the antibodies had a common area of overlap that coincided with the positions of the previously mapped escape mutations.« less

Permeation Properties and Pore Structure of Surface Layer of Fly Ash Concrete

PubMed Central

Liu, Jun; Qiu, Qiwen; Xing, Feng; Pan, Dong

2014-01-01

This paper presents an experimental study on the nature of permeation properties and pore structure of concrete surface layers containing fly ash. Concretes containing different dosages of fly ash as a replacement for cement (15% and 30% by weight of total cement materials, respectively) were investigated. Concrete without any fly ash added was also employed as the reference specimen. Laboratory tests were conducted to determine the surface layer properties of concrete including chloride transport, apparent water permeability and pore structure. The results demonstrate that incorporation of fly ash, for the early test period, promotes the chloride ingress at the surface layer of concrete but substituting proportions of fly ash may have little impact on it. With the process of chloride immersion, the chloride concentration at the surface layer of concrete with or without fly ash was found to be nearly the same. In addition, it is suggested that the water permeability at the concrete surface area is closely related to the fly ash contents as well as the chloride exposure time. Pore structure was characterized by means of mercury intrusion porosimetry (MIP) test and the scanning electron microscopy (SEM) images. The modification of pore structure of concrete submersed in distilled water is determined by the pozzolanic reaction of fly ash and the calcium leaching effect. The pozzolanic reaction was more dominant at the immersion time of 180 days while the calcium leaching effect became more evident after 270 days. PMID:28788677

Protein–Mineral Interactions: Molecular Dynamics Simulations Capture Importance of Variations in Mineral Surface Composition and Structure

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

Andersen, Amity; Reardon, Patrick N.; Chacon, Stephany S.

Molecular dynamics simulations, conventional and metadynamics, were performed to determine the interaction of model protein Gb1 over kaolinite (001), Na+-montmorillonite (001), Ca2+-montmorillonite (001), goethite (100), and Na+-birnessite (001) mineral surfaces. Gb1, a small (56 residue) protein with a well-characterized solution-state nuclear magnetic resonance (NMR) structure and having α-helix, four-fold β-sheet, and hydrophobic core features, is used as a model protein to study protein soil mineral interactions and gain insights on structural changes and potential degradation of protein. From our simulations, we observe little change to the hydrated Gb1 structure over the kaolinite, montmorillonite, and goethite surfaces relative to its solvatedmore » structure without these mineral surfaces present. Over the Na+-birnessite basal surface, however, the Gb1 structure is highly disturbed as a result of interaction with this birnessite surface. Unraveling of the Gb1 β-sheet at specific turns and a partial unraveling of the α-helix is observed over birnessite, which suggests specific vulnerable residue sites for oxidation or hydrolysis possibly leading to fragmentation.« less

The Structure of a Hypersonic Air Flow near a Plane Surface at Various Intensities of Magnetogasdynamic Interaction

NASA Astrophysics Data System (ADS)

Fomichev, V. P.; Yadrenkin, M. A.

2017-12-01

This Letter presents a systematization of the effects observed in experiments on the magnetogasdynamic interaction near the surface of a plate in a high-speed gas flow. Ranges of the hydromagnetic-interaction parameter determining various levels of influence on the shock-wave structure of the flow are established.

Ab initio theory of point defects in oxide materials: structure, properties, chemical reactivity

NASA Astrophysics Data System (ADS)

Pacchioni, Gianfranco

2000-05-01

Point defects play a fundamental role in determining the physical and chemical properties of inorganic materials. This holds not only for the bulk properties but also for the surface of oxides where several kinds of point defects exist and exhibit a rich and complex chemistry. A particularly important defect in oxides is the oxygen vacancy. Depending on the electronic structure of the material the nature of oxygen vacancies changes dramatically. In this article we provide a rationalization of the very different electronic structure of neutral and charged oxygen vacancies in SiO 2 and MgO, two oxide materials with completely different electronic structure (from very ionic, MgO, to largely covalent, SiO 2). We used methods of ab initio quantum chemistry, from density functional theory (DFT) to configuration interaction (CI), to determine the ground and excited state properties of these defects. The theoretical results are combined with recent spectroscopic measurements. A series of observable properties has been determined in this way: defect formation energies, hyperfine interactions in electron paramagnetic resonance (EPR) spectra of paramagnetic centers, optical spectra, surface chemical reactivity. The interplay between experimental and theoretical information allows one to unambiguously identify the structure of oxygen vacancies in these binary oxides and on their surfaces.

Contactless electroreflectance studies of surface potential barrier for N- and Ga-face epilayers grown by molecular beam epitaxy

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

Kudrawiec, R.; Janicki, L.; Gladysiewicz, M.

2013-07-29

Two series of N- and Ga-face GaN Van Hoof structures were grown by plasma-assisted molecular beam epitaxy to study the surface potential barrier by contactless electroreflectance (CER). A clear CER resonance followed by strong Franz-Keldysh oscillation of period varying with the thickness of undoped GaN layer was observed for these structures. This period was much shorter for N-polar structures that means smaller surface potential barrier in these structures than in Ga-polar structures. From the analysis of built-in electric field it was determined that the Fermi-level is located 0.27 ± 0.05 and 0.60 ± 0.05 eV below the conduction band formore » N- and Ga-face GaN surface, respectively.« less

Real time study of amalgam formation and mercury adsorption on thin gold film by total internal reflection ellipsometry

NASA Astrophysics Data System (ADS)

Paulauskas, A.; Selskis, A.; Bukauskas, V.; Vaicikauskas, V.; Ramanavicius, A.; Balevicius, Z.

2018-01-01

Total internal reflection ellipsometry (TIRE) was utilized in its dynamic data acquisition mode to reveal the percentage of mercury present in an amalgam surface layer. In determining the optical constants of the amalgam film, the non-homogeneities of the formed surface layer were taken into account. The composition of the amalgam layer by percentage was determined using the EMA Bruggemann model for the analysis of the TIRE data. Regression results showed that amalgam layer consisted of mercury 16.00 ± 0.43% and gold 84.00 ± 0.43%. This real time TIRE analysis has shown that for these studies method can detect 0.6 ± 0.4% of mercury on a gold surface, proving that this is a suitable optical technique for obtaining real time readouts. The structural analysis of SEM and AFM have shown that the amalgam layer had a dendritic structure, which formation was determined by the weak adhesion of the gold atoms onto its surface.

Changes in the quaternary structure of amelogenin when adsorbed onto surfaces

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

Tarasevich, Barbara J.; Lea, Alan S.; Bernt, William

The amelogenin protein is involved in the formation of highly controlled and anisotropic hydroxyapatite crystals in tooth enamel. Amelogenin is unique in that it self assembles to form supramolecular quaternary structures called “nanospheres,” spherical aggregates of amelogenin monomers typically 20-60 nm in diameter. Although nanospheres have been observed in solution, the quaternary structure of amelogenin adsorbed onto surfaces is not well known. A better understanding of the surface structure is of great importance, however, because the function of amelogenin depends on it. We report studies of the adsorption of amelogenin onto self-assembled monolayers (SAMs) containing COOH and CH3 end groupmore » functionality as well as single crystal fluoroapatite (FAP), a biologically relevant surface. The supramolecular structures of the protein in solution as determined by dynamic light scattering (DLS) were compared with the supramolecular structures of the protein physisorbed onto surfaces as studied by atomic force microscopy (AFM). We found that although our solutions contained only nanospheres of narrow size distribution, smaller structures such as monomers and dimers were observed onto both hydrophilic and hydrophobic surfaces. This suggests that amelogenin can adsorb onto surfaces as small structures that peel away or “shed” from the nanospheres that are present in solution.« less

Features of Wear-Resistant Cast Iron Coating Formation During Plasma-Powder Surfacing

NASA Astrophysics Data System (ADS)

Vdovin, K. N.; Emelyushin, A. N.; Nefed'ev, S. P.

2017-09-01

The structure of coatings deposited on steel 45 by plasma-powder surfacing of white wear-resistant cast iron is studied. The effects of surfacing regime and additional production effects on the welding bath during surfacing produced by current modulation, accelerated cooling of the deposited beads by blowing with air, and accelerated cooling of the substrate with running water on the structure, are determined. A new composition is suggested for powder material for depositing wear-resistant and corrosion-resistant coatings on a carbon steel by the plasma-powder process.

Characteristics of hierarchical micro/nano surface structure formation generated by picosecond laser processing in water and air

NASA Astrophysics Data System (ADS)

Rajab, Fatema H.; Whitehead, David; Liu, Zhu; Li, Lin

2017-12-01

Laser surface texturing or micro/nano surface structuring in the air has been extensively studied. However, until now, there are very few studies on the characteristics of laser-textured surfaces in water, and there was no reported work on picosecond laser surface micro/nano-structuring in water. In this work, the surface properties of picosecond laser surface texturing in water and air were analysed and compared. 316L stainless steel substrates were textured using a picosecond laser. The surface morphology and the chemical composition were characterised using Philips XL30 FEG-SEM, EDX and confocal laser microscopy. The wettability of the textured surfaces was determined using a contact angle analyser FTA 188. Results showed that a variety of hierarchical micro/nano surface patterns could be controlled by a suitable adjustment of laser parameters. Not only surface morphology but also remarkable differences in wettability, optical reflectivity and surface oxygen content were observed for different types of surface textures produced by laser surface texture in water and air. The possible mechanisms of the changes in the behaviour of laser-textured surfaces are discussed.

Influence of crystal orientation on the formation of femtosecond laser-induced periodic surface structures and lattice defects accumulation

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

Sedao, Xxx; Garrelie, Florence, E-mail: florence.garrelie@univ-st-etienne.fr; Colombier, Jean-Philippe

2014-04-28

The influence of crystal orientation on the formation of femtosecond laser-induced periodic surface structures (LIPSS) has been investigated on a polycrystalline nickel sample. Electron Backscatter Diffraction characterization has been exploited to provide structural information within the laser spot on irradiated samples to determine the dependence of LIPSS formation and lattice defects (stacking faults, twins, dislocations) upon the crystal orientation. Significant differences are observed at low-to-medium number of laser pulses, outstandingly for (111)-oriented surface which favors lattice defects formation rather than LIPSS formation.

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.

Superhydrophobic surfaces: From nature to biomimetic through VOF simulation.

PubMed

Liu, Chunbao; Zhu, Ling; Bu, Weiyang; Liang, Yunhong

2018-04-01

The contact angle, surface structure and chemical compositions of Canna leaves were investigated. According to the surface structure of Canna leaves which observed by Scanning Electron Microscopy(SEM), the CFD (Computational Fluid Dynamics)model was established and the method of volume of fluid (VOF) was used to simulate the process of droplet impacting on the surface and established a smooth surface for comparison to verify that the surface structure was an important factor of the superhydrophobic properties. Based on the study of Canna leaf and VOF simulation of its surface structure, the superhydrophobic samples were processed successfully and showed a good superhydrophobic property with a contact angle of 156 ± 1 degrees. A high-speed camera (5000 frames per second) was used to assess droplet movement and determine the contact time of the samples. The contact time for the sample was 13.1 ms. The results displayed that the artificial superhydrophobic surface is perfect for the performance of superhydrophobic properties. The VOF simulation method was efficient, accurate and low cost before machining artificial superhydrophobic samples. Copyright © 2018 Elsevier Ltd. All rights reserved.

Structure and stability of pyrophyllite edge surfaces: Effect of temperature and water chemical potential

NASA Astrophysics Data System (ADS)

Kwon, Kideok D.; Newton, Aric G.

2016-10-01

The surfaces of clay minerals, which are abundant in atmospheric mineral dust, serve as an important medium to catalyze ice nucleation. The lateral edge surface of 2:1 clay minerals is postulated to be a potential site for ice nucleation. However, experimental investigations of the edge surface structure itself have been limited compared to the basal planes of clay minerals. Density functional theory (DFT) computational studies have provided insights into the pyrophyllite edge surface. Pyrophyllite is an ideal surrogate mineral for the edge surfaces of 2:1 clay minerals as it possesses no or little structural charge. Of the two most-common hydrated edge surfaces, the AC edge, (1 1 0) surface in the monoclinic polytype notation, is predicted to be more stable than the B edge, (0 1 0) surface. These stabilities, however, were determined based on the total energies calculated at 0 K and did not consider environmental effects such as temperature and humidity. In this study, atomistic thermodynamics based on periodic DFT electronic calculations was applied to examine the effects of environmental variables on the structure and thermodynamic stability of the common edge surfaces in equilibrium with bulk pyrophyllite and water vapor. We demonstrate that the temperature-dependent vibrational energy of sorbed water molecules at the edge surface is a significant component of the surface free energy and cannot be neglected when determining the surface stability of pyrophyllite. The surface free energies were calculated as a function of temperature from 240 to 600 K and water chemical potential corresponding to conditions from ultrahigh vacuum to the saturation vapor pressure of water. We show that at lower water chemical potentials (dry conditions), the AC and B edge surfaces possessed similar stabilities; at higher chemical potentials (humid conditions) the AC edge surface was more stable than the B edge surface. At high temperatures, both surfaces showed similar stabilities regardless of the water chemical potential. The equilibrium morphology of pyrophyllite crystals is also expected to be dependent on these two environmental variables. Surface defects may impact the surface reactivity. We discuss the thermodynamic stability of a possible Si cation vacancy defect which provides additional hydroxyl group on the surface.

Surface Passivation for 3-5 Semiconductor Processing: Stable Gallium Sulphide Films by MOCVD

NASA Technical Reports Server (NTRS)

Macinnes, Andrew N.; Jenkins, Phillip P.; Power, Michael B.; Kang, Soon; Barron, Andrew R.; Hepp, Aloysius F.; Tabib-Azar, Massood

1994-01-01

Gallium sulphide (GaS) has been deposited on GaAs to form stable, insulating, passivating layers. Spectrally resolved photoluminescence and surface recombination velocity measurements indicate that the GaS itself can contribute a significant fraction of the photoluminescence in GaS/GaAs structures. Determination of surface recombination velocity by photoluminescence is therefore difficult. By using C-V analysis of metal-insulator-semiconductor structures, passivation of the GaAs with GaS films is quantified.

Surface Structure as a Foundation of Nanotechnology

NASA Astrophysics Data System (ADS)

Robinson, Ian

2007-03-01

The three generations of synchrotron sources achieved to date, parasitic, dedicated and undulator-based, have each time revolutionized the field of X-ray diffraction. Surface structure determination, demonstrated (but very difficult) already with Coolidge tube sources, benefited from the enormous flux gain in the first generation, such as SSRL. Dedicated 2nd-generation sources, such as NSLS, allowed in-situ surface preparation and reliable steady beams to be available when a surface was ready to measure. Third generation sources, such as APS, enormously improved the brightness, hence coherence, and thus allowed access to the surfaces of nanoparticles. This talk will illustrate how these technological advances led to two significant scientific breakthroughs. The concept of crystal truncation rods (CTR) led to new views of how the surface is a modification of, but still an extension of the bulk crystal structure. The development of lensless coherent x-ray diffraction (CXD) imaging has allowed access to the structure of nanocrystalline materials by three-dimensional phase mapping of the particle interiors. The structural principles of these new nano materials are being investigated at present using these new methods.

Structure of Profiled Crystals Based on Solid Solutions of Bi2Te3 and Their X-Ray Diagnostics

NASA Astrophysics Data System (ADS)

Voronin, A. I.; Bublik, V. T.; Tabachkova, N. Yu.; Belov, Yu. M.

2011-05-01

In this work, we used x-ray structural diagnostic data to reveal the formation of structural regularities in profiled polycrystalline ingots based on Bi and Sb chalcogenide solid solutions. In Bi2Te3 lattice crystals, the solid phase grows such that the cleavage surfaces are perpendicular to the crystallization front. The crystallization singularity determines the nature of the growth texture. Because texture is an important factor determining the anisotropy of properties, which in turn determines the suitability of an ingot for production of modules and the possibility of figure of merit improvement, its diagnostics is an important issue for technology testing. Examples of texture analysis using the method of straight pole figure (SPF) construction for profiled crystals are provided. The structure of the surface layers in the profiled ingots was studied after electroerosion cutting. In addition, the method of estimation of the disturbed layer depth based on the nature of texture changes was used.

Comparison of the surface structure, metal binding, and fecal coliform recoveries of nine membrane filters.

PubMed Central

Tobin, R S; Dutka, B J

1977-01-01

A comparative study was made of nine commonly used membrane filters from five manufacturers, all recommended for enumeration of coliform bacteria. Bacterial recoveries and flow rates were examined from three types of water and were found to correlate with the surface pore structure determined by scanning electron microscopy. The sorption of metals was also determined. The results of these studies indicate that the five best membranes for fecal coliform recovery could be placed in two groups: Millipore HC and Gelman, followed by Johns-Manville SG and AG and Sartorius 13806. Images PMID:329763

The influence of the focus position on laser machining and laser micro-structuring monocrystalline diamond surface

NASA Astrophysics Data System (ADS)

Wu, Mingtao; Guo, Bing; Zhao, Qingliang; Fan, Rongwei; Dong, Zhiwei; Yu, Xin

2018-06-01

Micro-structured surface on diamond is widely used in microelectronics, optical elements, MEMS and NEMS components, ultra-precision machining tools, etc. The efficient micro-structuring of diamond material is still a challenging task. In this article, the influence of the focus position on laser machining and laser micro-structuring monocrystalline diamond surface were researched. At the beginning, the ablation threshold and its incubation effect of monocrystalline diamond were determined and discussed. As the accumulated laser pulses ranged from 40 to 5000, the laser ablation threshold decreased from 1.48 J/cm2 to 0.97 J/cm2. Subsequently, the variation of the ablation width and ablation depth in laser machining were studied. With enough pulse energy, the ablation width mainly depended on the laser propagation attributes while the ablation depth was a complex function of the focus position. Raman analysis was used to detect the variation of the laser machined diamond surface after the laser machining experiments. Graphite formation was discovered on the machined diamond surface and graphitization was enhanced after the defocusing quantity exceeded 45 μm. At last, several micro-structured surfaces were successfully fabricated on diamond surface with the defined micro-structure patterns and structuring ratios just by adjusting the defocusing quantity. The experimental structuring ratio was consistent with the theoretical analysis.

Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water

DOE PAGES

Pham, Tuan Anh; Lee, Donghwa; Schwegler, Eric; ...

2014-11-17

By combining ab initio molecular dynamics simulations and many-body perturbation theory calculations of electronic energy levels, we determined the band edge positions of functionalized Si(111) surfaces in the presence of liquid water, with respect to vacuum and to water redox potentials. We considered surface terminations commonly used for Si photoelectrodes in water splitting experiments. We found that, when exposed to water, the semiconductor band edges were shifted by approximately 0.5 eV in the case of hydrophobic surfaces, irrespective of the termination. The effect of the liquid on band edge positions of hydrophilic surfaces was much more significant and determined bymore » a complex combination of structural and electronic effects. These include structural rearrangements of the semiconductor surfaces in the presence of water, changes in the orientation of interfacial water molecules with respect to the bulk liquid, and charge transfer at the interfaces, between the solid and the liquid. Our results showed that the use of many-body perturbation theory is key to obtain results in agreement with experiments; they also showed that the use of simple computational schemes that neglect the detailed microscopic structure of the solid–liquid interface may lead to substantial errors in predicting the alignment between the solid band edges and water redox potentials.« less

Determination of Surface Potential and Electrical Double-Layer Structure at the Aqueous Electrolyte-Nanoparticle Interface

NASA Astrophysics Data System (ADS)

Brown, Matthew A.; Abbas, Zareen; Kleibert, Armin; Green, Richard G.; Goel, Alok; May, Sylvio; Squires, Todd M.

2016-01-01

The structure of the electrical double layer has been debated for well over a century, since it mediates colloidal interactions, regulates surface structure, controls reactivity, sets capacitance, and represents the central element of electrochemical supercapacitors. The surface potential of such surfaces generally exceeds the electrokinetic potential, often substantially. Traditionally, a Stern layer of nonspecifically adsorbed ions has been invoked to rationalize the difference between these two potentials; however, the inability to directly measure the surface potential of dispersed systems has rendered quantitative measurements of the Stern layer potential, and other quantities associated with the outer Helmholtz plane, impossible. Here, we use x-ray photoelectron spectroscopy from a liquid microjet to measure the absolute surface potentials of silica nanoparticles dispersed in aqueous electrolytes. We quantitatively determine the impact of specific cations (Li+ , Na+ , K+ , and Cs+ ) in chloride electrolytes on the surface potential, the location of the shear plane, and the capacitance of the Stern layer. We find that the magnitude of the surface potential increases linearly with the hydrated-cation radius. Interpreting our data using the simplest assumptions and most straightforward understanding of Gouy-Chapman-Stern theory reveals a Stern layer whose thickness corresponds to a single layer of water molecules hydrating the silica surface, plus the radius of the hydrated cation. These results subject electrical double-layer theories to direct and falsifiable tests to reveal a physically intuitive and quantitatively verified picture of the Stern layer that is consistent across multiple electrolytes and solution conditions.

Thermodynamic Stability of Low- and High-Index Spinel LiMn 2 O 4 Surface Terminations

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

Warburton, Robert E.; Iddir, Hakim; Curtiss, Larry A.

2016-05-04

Density functional theory calculations are performed within the generalized gradient approximation (GGA+U) to determine stable terminations of both low- and high-index spinel LiMn2O4 (LMO) surfaces. A grand canonical thermodynamic approach is employed, permitting a direct comparison of offstoichiometric surfaces with previously reported stoichiometric surface terminations at various environmental conditions. Within this formalism, we have identified trends in the structure of the low-index surfaces as a function of the Li and O chemical potentials. The results suggest that, under a range of chemical potentials for which bulk LMO is stable, Li/O and Li-rich (111) surface terminations are favored, neither of whichmore » adopts an inverse spinel structure in the subsurface region. This thermodynamic analysis is extended to identify stable structures for certain high-index surfaces, including (311), (331), (511), and (531), which constitute simple models for steps or defects that may be present on real LMO particles. The low- and high-index results are combined to determine the relative stability of each surface facet under a range of environmental conditions. The relative surface energies are further employed to predict LMO particle shapes through a Wulff construction approach, which suggests that LMO particles will adopt either an octahedron or a truncated octahedron shape at conditions in which LMO is thermodynamically stable. These results are in agreement with the experimental observations of LMO particle shapes.« less

Structure-Phase Condition and Tribological Properties of Coatings Based on Self-Fluxing Nickel Alloy PG-12N-01 After Laser Surfacing

NASA Astrophysics Data System (ADS)

Devoino, O. G.; Feldshtein, E. É.; Kardapolova, M. A.; Lutsko, N. I.

2017-03-01

Some parameters of laser surfacing of self-fluxing nickel alloy PG-12N-01 are considered. Different structures containing a low-melting γ-Ni - Ni3B eutectic and a γ-Ni - Cr3C2 eutectic that crystallizes at a higher temperature and forms the strength skeleton of the coating may form depending on the rate of the surfacing. The effect of the rate of the surfacing on the wear resistance of the coating and on the coefficients of dry friction are determined.

Charging of Basic Structural Shapes in a Simulated Lunar Environment

NASA Technical Reports Server (NTRS)

Craven, P.; Schneider, T.; Vaughn, J.; Wang, J.; Polansky, J.

2012-01-01

In order to understand the effect of the charging environment on and around structures on the lunar surface, we have exposed basic structural shapes to electrons and Vacuum Ultra-Violet (VUV) radiation. The objects were, in separate runs, isolated, grounded, and placed on dielectric surfaces. In this presentation, the effects of electron energy, VUV flux, and sample orientation, on the charging of the objects will be examined. The potential of each of the object surfaces was monitored in order to determine the magnitude of the ram and wake effects under different orientations relative to the incoming beams (solar wind). This is a part of, and complementary to, the study of the group at USC under Dr. J. Wang, the purpose of which is to model the effects of the charging environment on structures on the lunar surface.

Computational approaches for identification of conserved/unique binding pockets in the A chain of ricin

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

Ecale Zhou, C L; Zemla, A T; Roe, D

2005-01-29

Specific and sensitive ligand-based protein detection assays that employ antibodies or small molecules such as peptides, aptamers, or other small molecules require that the corresponding surface region of the protein be accessible and that there be minimal cross-reactivity with non-target proteins. To reduce the time and cost of laboratory screening efforts for diagnostic reagents, we developed new methods for evaluating and selecting protein surface regions for ligand targeting. We devised combined structure- and sequence-based methods for identifying 3D epitopes and binding pockets on the surface of the A chain of ricin that are conserved with respect to a set ofmore » ricin A chains and unique with respect to other proteins. We (1) used structure alignment software to detect structural deviations and extracted from this analysis the residue-residue correspondence, (2) devised a method to compare corresponding residues across sets of ricin structures and structures of closely related proteins, (3) devised a sequence-based approach to determine residue infrequency in local sequence context, and (4) modified a pocket-finding algorithm to identify surface crevices in close proximity to residues determined to be conserved/unique based on our structure- and sequence-based methods. In applying this combined informatics approach to ricin A we identified a conserved/unique pocket in close proximity (but not overlapping) the active site that is suitable for bi-dentate ligand development. These methods are generally applicable to identification of surface epitopes and binding pockets for development of diagnostic reagents, therapeutics, and vaccines.« less

Sub-nanometer surface chemistry and orbital hybridization in lanthanum-doped ceria nano-catalysts revealed by 3D electron microscopy.

PubMed

Collins, Sean M; Fernandez-Garcia, Susana; Calvino, José J; Midgley, Paul A

2017-07-14

Surface chemical composition, electronic structure, and bonding characteristics determine catalytic activity but are not resolved for individual catalyst particles by conventional spectroscopy. In particular, the nano-scale three-dimensional distribution of aliovalent lanthanide dopants in ceria catalysts and their effect on the surface electronic structure remains unclear. Here, we reveal the surface segregation of dopant cations and oxygen vacancies and observe bonding changes in lanthanum-doped ceria catalyst particle aggregates with sub-nanometer precision using a new model-based spectroscopic tomography approach. These findings refine our understanding of the spatially varying electronic structure and bonding in ceria-based nanoparticle aggregates with aliovalent cation concentrations and identify new strategies for advancing high efficiency doped ceria nano-catalysts.

The use of microtomography in structural geology: A new methodology to analyse fault faces

NASA Astrophysics Data System (ADS)

Jacques, Patricia D.; Nummer, Alexis Rosa; Heck, Richard J.; Machado, Rômulo

2014-09-01

This paper describes a new methodology to kinematically analyze faults in microscale dimensions (voxel size = 40 μm), using images obtained by X-ray computed microtomography (μCT). The equipment used is a GE MS8x-130 scanner. It was developed using rocks samples from Santa Catarina State, Brazil, and constructing micro Digital Elevation Models (μDEMs) for the fault surface, for analysing microscale brittle structures including striations, roughness and steps. Shaded relief images were created for the μDEMs, which enabled the generation of profiles to classify the secondary structures associated with the main fault surface. In the case of a sample with mineral growth that covers the fault surface, it is possible to detect the kinematic geometry even with the mineral cover. This technique proved to be useful for determining the sense of movement of faults, especially when it is not possible to determine striations in macro or microscopic analysis. When the sample has mineral deposit on the surface (mineral cover) this technique allows a relative chronology and geometric characterization between the faults with and without covering.

Ab initio surface properties of Ag-Sn alloys: implications for lead-free soldering.

PubMed

Saleh, Gabriele; Xu, Chen; Sanvito, Stefano

2018-02-07

Ag and Sn are the major components of solder alloys adopted to assemble printed circuit boards. The qualities that make them the alloys of choice for the modern electronic industry are related to their physical and chemical properties. For corrosion resistance and solderability, surface properties are particularly important. Yet, atomic-level information about the surfaces of these alloys is not known. Here we fill this gap by presenting an extensive ab initio investigation of composition, energetics, structure and reactivity of Ag-Sn alloy surfaces. The structure and stability of various surfaces is evaluated, and the main factors determining the energetics of surface formation are uncovered. Oxygen and sulphur chemisorptions are studied and discussed in the framework of corrosion tendency, an important issue for printed circuit boards. Adsorption energy trends are rationalized based on the analysis of structural and electronic features.

Development and photoelectric properties of In/p-Ag{sub 3}AsS{sub 3} surface-barrier structures

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

Rud', V. Yu., E-mail: rudvas@spbstu.ru; Rud', Yu. V.; Terukov, E. I.

2010-08-15

Homogeneous p-Ag{sub 3}AsS{sub 3} bulk single crystals with rhombic structure have been grown by planar crystallization from melts with atomic composition corresponding to this ternary compound. Photosensitive surface-barrier structures based on the interface between the surface of these crystals and thin films of pure indium are fabricated for the first time. The photosensitivity of fabricated structures is studied in natural and linearly polarized light. Photosensitivity spectra of In/p-Ag{sub 3}AsS{sub 3} structures are measured for the first time and used to determine the nature and energy of interband transitions in p-Ag{sub 3}AsS{sub 3} crystals. The phenomenon of natural photopleochroism is studiedmore » for surface-barrier structures grown on oriented p-Ag{sub 3}AsS{sub 3} single crystals. It is concluded that Ag{sub 3}AsS{sub 3} single crystals can be used in photoconverters of natural and linearly polarized light.« less

Locating structures and evolution pathways of reconstructed rutile TiO2(011) using genetic algorithm aided density functional theory calculations.

PubMed

Ding, Pan; Gong, Xue-Qing

2016-05-01

Titanium dioxide (TiO2) is an important metal oxide that has been used in many different applications. TiO2 has also been widely employed as a model system to study basic processes and reactions in surface chemistry and heterogeneous catalysis. In this work, we investigated the (011) surface of rutile TiO2 by focusing on its reconstruction. Density functional theory calculations aided by a genetic algorithm based optimization scheme were performed to extensively sample the potential energy surfaces of reconstructed rutile TiO2 structures that obey (2 × 1) periodicity. A lot of stable surface configurations were located, including the global-minimum configuration that was proposed previously. The wide variety of surface structures determined through the calculations performed in this work provide insight into the relationship between the atomic configuration of a surface and its stability. More importantly, several analytical schemes were proposed and tested to gauge the differences and similarities among various surface structures, aiding the construction of the complete pathway for the reconstruction process.

Topological Nodal Cooper Pairing in Doped Weyl Metals

NASA Astrophysics Data System (ADS)

Li, Yi; Haldane, F. D. M.

2018-02-01

We generalize the concept of Berry connection of the single-electron band structure to that of a two-particle Cooper pairing state between two Fermi surfaces with opposite Chern numbers. Because of underlying Fermi surface topology, the pairing Berry phase acquires nontrivial monopole structure. Consequently, pairing gap functions have topologically protected nodal structure as vortices in the momentum space with the total vorticity solely determined by the pair monopole charge qp. The nodes of gap function behave as the Weyl-Majorana points of the Bogoliubov-de Gennes pairing Hamiltonian. Their relation with the connection patterns of the surface modes from the Weyl band structure and the Majorana surface modes inside the pairing gap is also discussed. Under the approximation of spherical Fermi surfaces, the pairing symmetry are represented by monopole harmonic functions. The lowest possible pairing channel carries angular momentum number j =|qp|, and the corresponding gap functions are holomorphic or antiholomorphic functions on Fermi surfaces. After projected on the Fermi surfaces with nontrivial topology, all the partial-wave channels of pairing interactions acquire the monopole charge qp independent of concrete pairing mechanism.

Quantitative characterization of the atomic-scale structure of oxyhydroxides in rusts formed on steel surfaces

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

Saito, M.; Suzuki, S.; Kimura, M.

Quantitative X-ray structural analysis coupled with anomalous X-ray scattering has been used for characterizing the atomic-scale structure of rust formed on steel surfaces. Samples were prepared from rust layers formed on the surfaces of two commercial steels. X-ray scattered intensity profiles of the two samples showed that the rusts consisted mainly of two types of ferric oxyhydroxide, {alpha}-FeOOH and {gamma}-FeOOH. The amounts of these rust components and the realistic atomic arrangements in the components were estimated by fitting both the ordinary and the environmental interference functions with a model structure calculated using the reverse Monte Carlo simulation technique. The twomore » rust components were found to be the network structure formed by FeO{sub 6} octahedral units, the network structure itself deviating from the ideal case. The present results also suggest that the structural analysis method using anomalous X-ray scattering and the reverse Monte Carlo technique is very successful in determining the atomic-scale structure of rusts formed on the steel surfaces.« less

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.

Single-layer TiO x reconstructions on SrTiO 3 (111): (√7 × √7)R19.1°, (√13 × √13)R13.9°, and related structures

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

Andersen, Tassie K.; Wang, Shuqiu; Castell, Martin R.

The atomic structures of two reconstructions, (√7 × √7)R19.1° and (√13 × √13)R13.9°, on the SrTiO 3 (111) surface were determined using a combination of density functional theory and scanning tunneling microscopy data and simulations. The combination of these methods allows for potential surface structures to be generated and verified in the absence of diffraction data, providing another tool for solving surface reconstructions. These reconstructions belong to the same stoichiometric, nSrTiO 3 • mTiO 2, structural family made up of an interconnected, single layer of edge-sharing TiO 6 and TiO 5[] octahedra. This family is found to include the previously-solvedmore » (2 × 2)a reconstruction as its smallest unit-cell sized member and serves as a tool for better understanding and predicting the structure of other reconstructions of arbitrary surface unit-cell size on SrTiO 3 (111). This reconstruction family and the calculations of surface energies for different hypothesis structures also shed light on the structure of Schottky defects observed on these reconstructed SrTO 3 (111) surfaces.« less

Study of RF breakdown and multipacting in accelerator components

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

Pande, Manjiri; Singh, P., E-mail: manjiri@barc.gov.in, E-mail: psingh@barc.gov.in

2014-07-01

Radio frequency (RF) structures that are part of accelerators and energy sources, operate with sinusoidally varying electromagnetic fields under high RF energy. Here, RF breakdown and multipacting take place in RF structures and limit their performance. Electron field emission processes in a RF structure are precursors for breakdown processes. RF breakdown is a major phenomena affecting and causing the irreversible damage to RF structures. Breakdown rate and the damage induced by the breakdowns are its important properties. The damage is related to power absorbed during breakdown, while the breakdown rate is determined by the amplitudes of surface electric and magneticmore » fields, geometry, metal surface preparation and conditioning history. It limits working power and produces irreversible surface damage. The breakdown limit depends on the RF circuit, structure geometry, RF frequency, input RF power, pulse width, materials used, surface processing technique and surface electric and magnetic fields. Multipactor (MP) is a low power, electron multiplication based resonance breakdown phenomenon in vacuum and is often observed in RF structures. A multipactor discharge is undesirable, as it can create a reactive component that detunes the resonant cavities and components, generates noise in communication system and induces gas desorption from the conductor surfaces. In RF structures, certain conditions are required to generate multipacting. (author)« less

Improved protein surface comparison and application to low-resolution protein structure data.

PubMed

Sael, Lee; Kihara, Daisuke

2010-12-14

Recent advancements of experimental techniques for determining protein tertiary structures raise significant challenges for protein bioinformatics. With the number of known structures of unknown function expanding at a rapid pace, an urgent task is to provide reliable clues to their biological function on a large scale. Conventional approaches for structure comparison are not suitable for a real-time database search due to their slow speed. Moreover, a new challenge has arisen from recent techniques such as electron microscopy (EM), which provide low-resolution structure data. Previously, we have introduced a method for protein surface shape representation using the 3D Zernike descriptors (3DZDs). The 3DZD enables fast structure database searches, taking advantage of its rotation invariance and compact representation. The search results of protein surface represented with the 3DZD has showngood agreement with the existing structure classifications, but some discrepancies were also observed. The three new surface representations of backbone atoms, originally devised all-atom-surface representation, and the combination of all-atom surface with the backbone representation are examined. All representations are encoded with the 3DZD. Also, we have investigated the applicability of the 3DZD for searching protein EM density maps of varying resolutions. The surface representations are evaluated on structure retrieval using two existing classifications, SCOP and the CE-based classification. Overall, the 3DZDs representing backbone atoms show better retrieval performance than the original all-atom surface representation. The performance further improved when the two representations are combined. Moreover, we observed that the 3DZD is also powerful in comparing low-resolution structures obtained by electron microscopy.

I Situ Structural Study of Underpotential Deposition and Electrocatalysis on GOLD(111) Electrodes

NASA Astrophysics Data System (ADS)

Chen, Chun-Hsien

This thesis work has studied systems of Bi, Pb, Ag, and Hg underpotential deposition (UPD) on Au(111) electrodes. The application of the atomic force microscope (AFM), the scanning tunneling microscope (STM), and the surface x-ray scattering (SXS) to these UPD studies has provided in situ measurements from which we investigate factors that determine UPD surface structures and correlate these structures with surface reactivity. For all the UPD systems in this thesis work, atomic level features of the electrode surface have been revealed. In the case of Pb UPD, Pb starts to deposit by forming islands which exhibit a hexagonal close packed structure of Pb adatoms, while, in the other systems, the UPD adatoms form open lattices. In the Bi and Pb studies, we correlate the activities of the modified surface toward electroreduction of H_2O_2 with the adlattice structures. A heterobimetallic bridge model for H_2O_2 on the surface could explain the enhanced reactivity. The full monolayers of Bi and Hg, rhombohedral metals, form rectangular lattice structures on the hexagonal Au(111) surfaces. The partial charge retention on the Bi and Hg adatom opens the adlayer structure when the coverage is less than a full monolayer. The structure of the first submonolayers of Ag UPD is electrolyte-dependent. The electrode surface exhibits 3 x 3 and 4 x 4 overlayer structures in solutions containing sulfate and nitrate, respectively. In perchloric acid another open structure is observed and a close-packed monolayer is formed in acetic acid. The different monolayer structures give rise to packing densities which correlate with electrolyte size. This implies that the anions participate in reducing metal ions.

Structure-property and composition-property relationships for poly(ethylene terephthalate) surfaces modified by helium plasma-based ion implantation

NASA Astrophysics Data System (ADS)

Tóth, A.; Veres, M.; Kereszturi, K.; Mohai, M.; Bertóti, I.; Szépvölgyi, J.

2011-10-01

The surfaces of untreated and helium plasma-based ion implantation (He PBII) treated poly(ethylene terephthalate) (PET) samples were characterised by reflectance colorimetry, contact angle studies and measurements of surface electrical resistance. The results were related to the structural and compositional data obtained by the authors earlier on parallel samples by XPS and Raman spectroscopy. Inverse correlations between lightness and ID/ IG ratio and between chroma and ID/ IG ratio were obtained, suggesting that the PBII-treated PET samples darken and their colourfulness decreases with the increase of the portion of aromatic sp 2 carbon rings in the chemical structure of the modified layer. Direct correlation between water contact angle and the ID/ IG ratio and inverse correlations between surface energy and ID/ IG ratio and between dispersive component of surface energy and ID/ IG ratio were found, reflecting that surface wettability, surface energy and its dispersive component decrease with the formation of surface structure, characterised again by enhanced portion of aromatic sp 2 carbon rings. The surface electrical resistance decreased with the increase of the surface C-content determined by XPS and also with the increase of the surface concentration of conjugated double bonds, reflected by the increase of the π → π* shake-up satellite of the C 1s peak.

Role of the H-containing groups on the structural dynamics of Ti3C2Tx MXene

NASA Astrophysics Data System (ADS)

Wen, Jing; Zhang, Xitian; Gao, Hong

2018-05-01

It is a confused problem in the literature that the c-axis value of Ti3C2 MXene changes with the synthesis procedure, but the part of the surface structures that plays the role of pillar to support the Ti3C2 layers and their variation rules remain controversial. In this work, we develop the structure models and formation mechanisms of Ti3C2Tx based on the density functional theory calculations and experimental results. While the c-axis values of the samples vary from about 1.9 to 2.9 nm, the corresponding pillars are determined by different distributions and proportions of the H-containing groups. The proportions of the H-containing groups that determine the c-axis value are formulated as the functions of the interlayer space, which can be used to quantitatively clarify the changes of the surface functional groups after the samples experiencing different treatments. The results can facilitate the in situ detections of the surface structures of MXenes during different treatments or electrochemical processes.

Structural Analysis of the Synaptic Protein Neuroligin and Its β-Neurexin Complex: Determinants for Folding and Cell Adhesion

PubMed Central

Fabrichny, Igor P.; Leone, Philippe; Sulzenbacher, Gerlind; Comoletti, Davide; Miller, Meghan T.; Taylor, Palmer; Bourne, Yves; Marchot, Pascale

2009-01-01

SUMMARY The neuroligins are postsynaptic cell adhesion proteins whose associations with presynaptic neurexins participate in synaptogenesis. Mutations in the neuroligin and neurexin genes appear to be associated with autism and mental retardation. The crystal structure of a neuroligin reveals features not found in its catalytically active relatives, such as the fully hydrophobic interface forming the functional neuroligin dimer; the conformations of surface loops surrounding the vestigial active center; the location of determinants that are critical for folding and processing; and the absence of a macromolecular dipole and presence of an electronegative, hydrophilic surface for neurexin binding. The structure of a β-neurexin-neuroligin complex reveals the precise orientation of the bound neurexin and, despite a limited resolution, provides substantial information on the Ca2+-dependent interactions network involved in trans-synaptic neurexin-neuroligin association. These structures exemplify how an α/β-hydrolase fold varies in surface topography to confer adhesion properties and provide templates for analyzing abnormal processing or recognition events associated with autism. PMID:18093521

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

Crystal structure of the Escherichia coli regulator of sigma70, Rsd, in complex with sigma70 domain 4.

PubMed

Patikoglou, Georgia A; Westblade, Lars F; Campbell, Elizabeth A; Lamour, Valérie; Lane, William J; Darst, Seth A

2007-09-21

The Escherichia coli Rsd protein binds tightly and specifically to the RNA polymerase (RNAP) sigma(70) factor. Rsd plays a role in alternative sigma factor-dependent transcription by biasing the competition between sigma(70) and alternative sigma factors for the available core RNAP. Here, we determined the 2.6 A-resolution X-ray crystal structure of Rsd bound to sigma(70) domain 4 (sigma(70)(4)), the primary determinant for Rsd binding within sigma(70). The structure reveals that Rsd binding interferes with the two primary functions of sigma(70)(4), core RNAP binding and promoter -35 element binding. Interestingly, the most highly conserved Rsd residues form a network of interactions through the middle of the Rsd structure that connect the sigma(70)(4)-binding surface with three cavities exposed on distant surfaces of Rsd, suggesting functional coupling between sigma(70)(4) binding and other binding surfaces of Rsd, either for other proteins or for as yet unknown small molecule effectors. These results provide a structural basis for understanding the role of Rsd, as well as its ortholog, AlgQ, a positive regulator of Pseudomonas aeruginosa virulence, in transcription regulation.

Crystal structure of the Escherichia coli regulator of σ70, Rsd, in complex with σ70 domain 4

PubMed Central

Patikoglou, Georgia A.; Westblade, Lars F.; Campbell, Elizabeth A.; Lamour, Valérie; Lane, William J.; Darst, Seth A.

2007-01-01

Summary The Escherichia coli Rsd protein binds tightly and specifically to the RNA polymerase (RNAP) σ70 factor. Rsd plays a role in alternative σ factor-dependent transcription by biasing the competition between σ70 and alternative σ factors for the available core RNAP. Here, we determined the 2.6 Å-resolution X-ray crystal structure of Rsd bound to σ70 domain 4 (σ704), the primary determinant for Rsd binding within σ70. The structure reveals that Rsd binding interferes with the two primary functions of σ704, core RNAP binding and promoter –35 element binding. Interestingly, the most highly conserved Rsd residues form a network of interactions through the middle of the Rsd structure that connect the σ704-binding surface with three cavities exposed on distant surfaces of Rsd, suggesting functional coupling between σ704 binding and other binding surfaces of Rsd, either for other proteins or for as yet unknown small molecule effectors. These results provide a structural basis for understanding the role of Rsd, as well as its ortholog, AlgQ, a positive regulator of Pseudomonas aeruginosa virulence, in transcription regulation. PMID:17681541

Experimental Verification of Integrity of Low-Pressure Injection Piles Structure - Pile Internal Capacity

NASA Astrophysics Data System (ADS)

Pachla, Henryk

2017-12-01

The idea of strengthening the foundation using injection piles lies in transferring loads from the foundation to the piles anchorage in existing structure and formed in the soil. Such a system has to be able to transfer loads from the foundation to the pile and from the pile onto the soil. Pile structure often reinforced with steel element has to also be able to transfer such a loading. According to the rules of continuum mechanics, the bearing capacity of such a system and a deformation of its individual elements can be determined by way of an analysis of the contact problem of three interfaces. Each of these surfaces is determined by different couples of materials. Those surfaces create: pile-foundation anchorage, bonding between reinforcement and material from which the pile is formed and pilesoil interface. What is essential is that on the contact surfaces the deformation of materials which adhere to each other can vary and depends on the mechanical properties and geometry of these surfaces. Engineering practice and experimental research point out that the failure in such structures occurs at interfaces. The paper is concentrating on presenting the experiments on interaction between cement grout and various types of steel reinforcement. The tests were conducted on the special low pressure injection piles widely used to strengthen foundations of already existing structures of historical buildings due to the technology of formation and injection pressure.

Outer-sphere Pb(II) adsorbed at specific surface sites on single crystal α-alumina

USGS Publications Warehouse

Bargar, John R.; Towle, Steven N.; Brown, Gordon E.; Parks, George A.

1996-01-01

Solvated Pb(II) ions were found to adsorb as structurally well-defined outer-sphere complexes at specific sites on the α-Al2O3 (0001) single crystal surface, as determined by grazing-incidence X-ray absorption fine structure (GI-XAFS) measurements. The XAFS results suggest that the distance between Pb(II) adions and the alumina surface is approximately 4.2 Å. In contrast, Pb(II) adsorbs as more strongly bound inner-sphere complexes on α-Al2O3 (102). The difference in reactivities of the two alumina surfaces has implications for modeling surface complexation reactions of contaminants in natural environments, catalysis, and compositional sector zoning of oxide crystals.

Femtosecond laser-induced ripple patterns for homogenous nanostructuring of pyrolytic carbon heart valve implant

NASA Astrophysics Data System (ADS)

Stępak, Bogusz; Dzienny, Paulina; Franke, Volker; Kunicki, Piotr; Gotszalk, Teodor; Antończak, Arkadiusz

2018-04-01

Laser-induced periodic surface structures (LIPSS) are highly periodic wavy surface features which are frequently smaller than incident light wavelength that bring possibility of nanostructuring of many materials. In this paper the possibility of using them to homogeneously structure the surface of artificial heart valve made of PyC was examined. By changing laser irradiation parameters such like energy density and pulse separation the most suitable conditions were established for 1030 nm wavelength. A wide spectrum of periodicities and geometries was obtained. Interesting side effects like creating a thin shell-like layer were observed. Modified surfaces were examined using EDX and Raman spectroscopy to determine change in elemental composition of surface.

Quantitative Restoration of the Evolution of Mantle Structures Using Data Assimilation

NASA Astrophysics Data System (ADS)

Ismail-Zadeh, A.; Schubert, G.; Tsepelev, I.

2008-12-01

Rapid progress in imaging deep Earth structures and in studies of physical and chemical properties of mantle rocks facilitates research in assimilation of data related to mantle dynamics. We present a quantitative approach to assimilation of geophysical and geodetic data, which allows for incorporating observations and unknown initial conditions for mantle temperature and flow into a three-dimensional dynamic model in order to determine the initial conditions in the geological past. Once the conditions are determined the evolution of mantle structures can be restore backward in time. We apply data assimilation techniques to model the evolution of mantle plumes and lithospheric slabs. We show that the geometry of the mantle structures changes with time diminishing the degree of surface curvature of the structures, because the heat conduction smoothes the complex thermal surfaces of mantle bodies with time. Present seismic tomography images of mantle structures do not allow definition of the sharp shapes of these structures. Assimilation of mantle temperature and flow to the geological past instead provides a quantitative tool to restore thermal shapes of prominent structures in the past from their diffusive shapes at present.

The use of radar and visual observations to characterize the surface structure of the planet Mercury

NASA Technical Reports Server (NTRS)

Clark, P. E.; Kobrick, M.; Jurgens, R. F.

1985-01-01

An analysis is conducted of available topographic profiles and scattering parameters derived from earth-based S- and X-band radar observations of Mercury, in order to determine the nature and origin of regional surface variations and structures that are typical of the planet. Attention is given to the proposal that intercrater plains on Mercury formed from extensive volcanic flooding during bombardment, so that most craters were formed on a partially molten surface and were thus obliterated, together with previously formed tectonic features.

Structure and wettability property of the growth and nucleation surfaces of thermally treated freestanding CVD diamond films

NASA Astrophysics Data System (ADS)

Pei, Xiaoqiang; Cheng, Shaoheng; Ma, Yibo; Wu, Danfeng; Liu, Junsong; Wang, Qiliang; Yang, Yizhou; Li, Hongdong

2015-08-01

This paper reports the surface features and wettability properties of the (1 0 0)-textured freestanding chemical vapor deposited (CVD) diamond films after thermal exposure in air at high temperature. Thermal oxidation at proper conditions eliminates selectively nanodiamonds and non-diamond carbons in the films. The growth side of the films contains (1 0 0)-oriented micrometer-sized columns, while its nucleation side is formed of nano-sized tips. The examined wettability properties of the as-treated diamond films reveal a hydrophilicity and superhydrophilicity on the growth surface and nucleation surface, respectively, which is determined by oxygen termination and geometry structure of the surface. When the surface termination is hydrogenated, the wettability of nucleation side converted from superhydrophilicity to high hydrophobicity, while the hydrophilicity of the growth side does not change significantly. The findings open a possibility for realizing freestanding diamond films having not only novel surface structures but also multifunction applications, especially proposed on the selected growth side or nucleation side in one product.

A Framework for Optimal Control Allocation with Structural Load Constraints

NASA Technical Reports Server (NTRS)

Frost, Susan A.; Taylor, Brian R.; Jutte, Christine V.; Burken, John J.; Trinh, Khanh V.; Bodson, Marc

2010-01-01

Conventional aircraft generally employ mixing algorithms or lookup tables to determine control surface deflections needed to achieve moments commanded by the flight control system. Control allocation is the problem of converting desired moments into control effector commands. Next generation aircraft may have many multipurpose, redundant control surfaces, adding considerable complexity to the control allocation problem. These issues can be addressed with optimal control allocation. Most optimal control allocation algorithms have control surface position and rate constraints. However, these constraints are insufficient to ensure that the aircraft's structural load limits will not be exceeded by commanded surface deflections. In this paper, a framework is proposed to enable a flight control system with optimal control allocation to incorporate real-time structural load feedback and structural load constraints. A proof of concept simulation that demonstrates the framework in a simulation of a generic transport aircraft is presented.

Wet formation and structural characterization of quasi-hexagonal monolayers.

PubMed

Batys, Piotr; Weroński, Paweł; Nosek, Magdalena

2016-01-01

We have presented a simple and efficient method for producing dense particle monolayers with controlled surface coverage. The method is based on particle sedimentation, manipulation of the particle-substrate electrostatic interaction, and gentle mechanical vibration of the system. It allows for obtaining quasi-hexagonal structures under wet conditions. Using this method, we have produced a monolayer of 3 μm silica particles on a glassy carbon substrate. By optical microscopy, we have determined the coordinates of the particles and surface coverage of the obtained structure to be 0.82. We have characterized the monolayer structure by means of the pair-correlation function and power spectrum. We have also compared the results with those for a 2D hexagonal monolayer and monolayer generated by random sequential adsorption at the coverage 0.50. We have found the surface fractal dimension to be 2.5, independently of the monolayer surface coverage. Copyright © 2015 Elsevier Inc. All rights reserved.

Optimal packing size of non-ligated CdSe nanoclusters for microstructure synthesis

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

Tefera, Anteneh G.; Mochena, Mogus D.; Johnson, Elijah

2014-09-14

Structural and electrostatic properties of nanoclusters of CdSe of diameter 1–2 nm are studied with first principle calculations to determine the optimal size for synthesizing microstructures. Based on robustness of the core structure, i.e., the retention of tetrahedral geometry, hexagonal ring structure, and overall wu{sup ¨}rtzite structure to surface relaxations, we conclude that nanoclusters of ~2 nm diameter are the best candidates to form a dense microstructure with minimal interstitial space. Se-terminated surfaces retain a zigzag structure as Se atoms are pulled out and Cd atoms are pulled in due to relaxation, therefore, are best suited for inter-nanocluster formations.

Arc Jet Screening Tests Of Phase 1 Orbiter Tile Repair Materials and Uncoated RSI High Temperature Emittance Measurements

NASA Technical Reports Server (NTRS)

DelPapa, Steven V.

2005-01-01

Arc jet tests of candidate tile repair materials and baseline Orbiter uncoated reusable surface insulation (RSI) were performed in the Johnson Space Center's (JSC) Atmospheric Reentry Materials and Structures Evaluation Facility (ARMSEF) from June 23, 2003, through August 19, 2003. These tests were performed to screen candidate tile repair materials by verifying the high temperature performance and determining the thermal stability. In addition, tests to determine the surface emissivity at high temperatures and the geometric shrinkage of bare RSI were performed. In addition, tests were performed to determine the surface emissivity at high temperatures and the geometric shrinkage of uncoated RSI.

Ion-implanted epitaxially grown ZnSe

NASA Technical Reports Server (NTRS)

Chernow, F.

1975-01-01

The use of ZnSe to obtain efficient, short wavelength injection luminescence was investigated. It was proposed that shorter wavelength emission and higher efficiency be achieved by employing a p-i-n diode structure rather than the normal p-n diode structure. The intervening i layer minimizes concentration quenching effects and the donor-acceptor pair states leading to long wavelength emission. The surface p layer was formed by ion implantation; implantation of the i layer rather than the n substrate permits higher, uncompensated p-type doping. An ion implanted p-n junction in ZnSe is efficiency-limited by high electron injection terminating in nonradiative recombination at the front surface, and by low hole injection resulting from the inability to obtain high conductivity p-type surface layers. While the injection ratio in p-n junctions was determined by the radio of majority carrier concentrations, the injection ratio in p-i-n structures was determined by the mobility ratios and/or space charge neutrality requirements in the i layer.

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

Sun, Ying-Sui; Yang, Wei-En; Zhang, Lan

In nasal reconstruction, the response of cells to titanium (Ti) implants is mainly determined by surface features of the implant. In a pilot study, the authors applied electrochemical anodization to Ti surfaces in an alkaline solution to create a network of nanoscale surface structures. This nanonetwork was intended to enhance the responses of primary human nasal epithelial cell (HNEpC) to the Ti surface. In this study, the authors then treated the anodized, nanonetwork-structured Ti surface using nitrogen plasma immersion ion implantation (NPIII) in order to further improve the HNEpC response to the Ti surface. Subsequently, surface characterization was performed tomore » elucidate morphology, roughness, wettability, and chemistry of specimens. Cytotoxicity, blood, and HNEpC responses were also evaluated. Our results demonstrate that NPIII treatment led to the formation of a noncytotoxic TiN-containing thin film (thickness <100 nm) on the electrochemically anodized Ti surface with a nanonetwork-structure. NPIII treatment was shown to improve blood clotting and the adhesion of platelets to the anodized Ti surface as well as the adhesion and proliferation of hNEpC. This research spreads our understanding of the fact that a TiN-containing thin film, produced using NPIII treatment, could be used to improve blood and HNEpC responses to anodized, nanonetwork-structured Ti surfaces in nasal implant applications.« less

P-polarized reflectance spectroscopy: A high sensitive real-time monitoring technique to study surface kinetics under steady state epitaxial deposition conditions

NASA Technical Reports Server (NTRS)

Dietz, Nikolaus; Bachmann, Klaus J.

1995-01-01

This paper describes the results of real-time optical monitoring of epitaxial growth processes by p-polarized reflectance spectroscopy (PRS) using a single wavelength application under pulsed chemical beam epitaxy (PCBE) condition. The high surface sensitivity of PRS allows the monitoring of submonolayer precursors coverage on the surface as shown for GaP homoepitaxy and GaP on Si heteroepitaxy as examples. In the case of heteroepitaxy, the growth rate and optical properties are revealed by PRS using interference oscillations as they occur during growth. Super-imposed on these interference oscillations, the PRS signal exhibits a fine structure caused by the periodic alteration of the surface chemistry by the pulsed supply of chemical precursors. This fine structure is modeled under conditions where the surface chemistry cycles between phosphorus supersaturated and phosphorus depleted surfaces. The mathematical model describes the fine structure using a surface layer that increases during the tertiarybutyl phosphine (TBP) supply and decreases during and after the triethylgallium (TEG) pulse, which increases the growing GaP film thickness. The imaginary part of the dielectric function of the surface layer is revealed from the turning points in the fine structure, where the optical response to the first precursor pulse in the cycle sequence changes sign. The amplitude of the fine structure is determined by the surface layer thickness and the complex dielectric functions for the surface layer with the underlying bulk film. Surface kinetic data can be obtained by analyzing the rise and decay transients of the fine structure.

Ordered water structure at hydrophobic graphite interfaces observed by 4D, ultrafast electron crystallography

PubMed Central

Yang, Ding-Shyue; Zewail, Ahmed H.

2009-01-01

Interfacial water has unique properties in various functions. Here, using 4-dimensional (4D), ultrafast electron crystallography with atomic-scale spatial and temporal resolution, we report study of structure and dynamics of interfacial water assembly on a hydrophobic surface. Structurally, vertically stacked bilayers on highly oriented pyrolytic graphite surface were determined to be ordered, contrary to the expectation that the strong hydrogen bonding of water on hydrophobic surfaces would dominate with suppressed interfacial order. Because of its terrace morphology, graphite plays the role of a template. The dynamics is also surprising. After the excitation of graphite by an ultrafast infrared pulse, the interfacial ice structure undergoes nonequilibrium “phase transformation” identified in the hydrogen-bond network through the observation of structural isosbestic point. We provide the time scales involved, the nature of ice-graphite structural dynamics, and relevance to properties related to confined water. PMID:19246378

Three-Dimensional Molecular Modeling of a Diverse Range of SC Clan Serine Proteases

PubMed Central

Laskar, Aparna; Chatterjee, Aniruddha; Chatterjee, Somnath; Rodger, Euan J.

2012-01-01

Serine proteases are involved in a variety of biological processes and are classified into clans sharing structural homology. Although various three-dimensional structures of SC clan proteases have been experimentally determined, they are mostly bacterial and animal proteases, with some from archaea, plants, and fungi, and as yet no structures have been determined for protozoa. To bridge this gap, we have used molecular modeling techniques to investigate the structural properties of different SC clan serine proteases from a diverse range of taxa. Either SWISS-MODEL was used for homology-based structure prediction or the LOOPP server was used for threading-based structure prediction. The predicted models were refined using Insight II and SCRWL and validated against experimental structures. Investigation of secondary structures and electrostatic surface potential was performed using MOLMOL. The structural geometry of the catalytic core shows clear deviations between taxa, but the relative positions of the catalytic triad residues were conserved. Evolutionary divergence was also exhibited by large variation in secondary structure features outside the core, differences in overall amino acid distribution, and unique surface electrostatic potential patterns between species. Encompassing a wide range of taxa, our structural analysis provides an evolutionary perspective on SC clan serine proteases. PMID:23213528

Stabilization of MgAl 2O 4 spinel surfaces via doping

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

Hasan, Md. M.; Dholabhai, Pratik P.; Castro, Ricardo H. R.

Here, the surface structure of complex oxides plays a vital role in processes such as sintering, thin film growth, and catalysis, as well as being a critical factor determining the stability of nanoparticles. We report atomistic calculations of the low-index stoichiometric magnesium aluminate spinel (MgAl 2O 4) surfaces, each with two different chemical terminations. High temperature annealing was used to explore the potential energy landscape and provide more stable surface structures. We find that the lowest energy surface is {100} while the highest energy surface is {111}. The surfaces were subsequently doped with three trivalent dopants (Y 3+, Gd 3+,more » La 3+) and one tetravalent dopant (Zr 4+) and both the surface segregation energies of the dopants and surface energies of the doped surface were determined. All of the dopants reduce the surface energy of spinel, though this reduction in energy depends on both the size and valence of the dopant. Dopants with larger ionic radius tend to segregate to the surface more strongly and reduce the surface energy to a greater extent. Furthermore, the ionic valence of the dopants seems to have a stronger influence on the segregation than does ionic size. For both undoped and doped spinel, the predicted crystal shape is dominated by {100} surfaces, but the relative fraction of the various surfaces changes with doping due to the unequal changes in energy, which has implications on equilibrium nanoparticle shapes and therefore on applications sensitive to surface properties.« less

Stabilization of MgAl2O4 spinel surfaces via doping

NASA Astrophysics Data System (ADS)

Hasan, Md. M.; Dholabhai, Pratik P.; Castro, Ricardo H. R.; Uberuaga, Blas P.

2016-07-01

Surface structure of complex oxides plays a vital role in processes such as sintering, thin film growth, and catalysis, as well as being a critical factor determining the stability of nanoparticles. Here, we report atomistic calculations of the low-index stoichiometric magnesium aluminate spinel (MgAl2O4) surfaces, each with two different chemical terminations. High temperature annealing was used to explore the potential energy landscape and provide more stable surface structures. We find that the lowest energy surface is {100} while the highest energy surface is {111}. The surfaces were subsequently doped with three trivalent dopants (Y3+, Gd3+, La3+) and one tetravalent dopant (Zr4+) and both the surface segregation energies of the dopants and surface energies of the doped surface were determined. All of the dopants reduce the surface energy of spinel, though this reduction in energy depends on both the size and valence of the dopant. Dopants with larger ionic radius tend to segregate to the surface more strongly and reduce the surface energy to a greater extent. Furthermore, the ionic valence of the dopants seems to have a stronger influence on the segregation than does ionic size. For both undoped and doped spinel, the predicted crystal shape is dominated by {100} surfaces, but the relative fraction of the various surfaces changes with doping due to the unequal changes in energy, which has implications on equilibrium nanoparticle shapes and therefore on applications sensitive to surface properties.

Stabilization of MgAl 2O 4 spinel surfaces via doping

DOE PAGES

Hasan, Md. M.; Dholabhai, Pratik P.; Castro, Ricardo H. R.; ...

2016-02-06

Here, the surface structure of complex oxides plays a vital role in processes such as sintering, thin film growth, and catalysis, as well as being a critical factor determining the stability of nanoparticles. We report atomistic calculations of the low-index stoichiometric magnesium aluminate spinel (MgAl 2O 4) surfaces, each with two different chemical terminations. High temperature annealing was used to explore the potential energy landscape and provide more stable surface structures. We find that the lowest energy surface is {100} while the highest energy surface is {111}. The surfaces were subsequently doped with three trivalent dopants (Y 3+, Gd 3+,more » La 3+) and one tetravalent dopant (Zr 4+) and both the surface segregation energies of the dopants and surface energies of the doped surface were determined. All of the dopants reduce the surface energy of spinel, though this reduction in energy depends on both the size and valence of the dopant. Dopants with larger ionic radius tend to segregate to the surface more strongly and reduce the surface energy to a greater extent. Furthermore, the ionic valence of the dopants seems to have a stronger influence on the segregation than does ionic size. For both undoped and doped spinel, the predicted crystal shape is dominated by {100} surfaces, but the relative fraction of the various surfaces changes with doping due to the unequal changes in energy, which has implications on equilibrium nanoparticle shapes and therefore on applications sensitive to surface properties.« less

Effects of self-assembled monolayer structural order, surface homogeneity and surface energy on pentacene morphology and thin film transistor device performance.

PubMed

Hutchins, Daniel Orrin; Weidner, Tobias; Baio, Joe; Polishak, Brent; Acton, Orb; Cernetic, Nathan; Ma, Hong; Jen, Alex K-Y

2013-01-04

A systematic study of six phosphonic acid (PA) self-assembled monolayers (SAMs) with tailored molecular structures is performed to evaluate their effectiveness as dielectric modifying layers in organic field-effect transistors (OFETs) and determine the relationship between SAM structural order, surface homogeneity, and surface energy in dictating device performance. SAM structures and surface properties are examined by near edge X-ray absorption fine structure (NEXAFS) spectroscopy, contact angle goniometry, and atomic force microscopy (AFM). Top-contact pentacene OFET devices are fabricated on SAM modified Si with a thermally grown oxide layer as a dielectric. For less ordered methyl- and phenyl-terminated alkyl ~(CH 2 ) 12 PA SAMs of varying surface energies, pentacene OFETs show high charge carrier mobilities up to 4.1 cm 2 V -1 s -1 . It is hypothesized that for these SAMs, mitigation of molecular scale roughness and subsequent control of surface homogeneity allow for large pentacene grain growth leading to high performance pentacene OFET devices. PA SAMs that contain bulky terminal groups or are highly crystalline in nature do not allow for a homogenous surface at a molecular level and result in charge carrier mobilities of 1.3 cm 2 V -1 s -1 or less. For all molecules used in this study, no causal relationship between SAM surface energy and charge carrier mobility in pentacene FET devices is observed.

Effects of self-assembled monolayer structural order, surface homogeneity and surface energy on pentacene morphology and thin film transistor device performance

PubMed Central

Hutchins, Daniel Orrin; Weidner, Tobias; Baio, Joe; Polishak, Brent; Acton, Orb; Cernetic, Nathan; Ma, Hong; Jen, Alex K.-Y.

2013-01-01

A systematic study of six phosphonic acid (PA) self-assembled monolayers (SAMs) with tailored molecular structures is performed to evaluate their effectiveness as dielectric modifying layers in organic field-effect transistors (OFETs) and determine the relationship between SAM structural order, surface homogeneity, and surface energy in dictating device performance. SAM structures and surface properties are examined by near edge X-ray absorption fine structure (NEXAFS) spectroscopy, contact angle goniometry, and atomic force microscopy (AFM). Top-contact pentacene OFET devices are fabricated on SAM modified Si with a thermally grown oxide layer as a dielectric. For less ordered methyl- and phenyl-terminated alkyl ~(CH2)12 PA SAMs of varying surface energies, pentacene OFETs show high charge carrier mobilities up to 4.1 cm2 V−1 s−1. It is hypothesized that for these SAMs, mitigation of molecular scale roughness and subsequent control of surface homogeneity allow for large pentacene grain growth leading to high performance pentacene OFET devices. PA SAMs that contain bulky terminal groups or are highly crystalline in nature do not allow for a homogenous surface at a molecular level and result in charge carrier mobilities of 1.3 cm2 V−1 s−1 or less. For all molecules used in this study, no causal relationship between SAM surface energy and charge carrier mobility in pentacene FET devices is observed. PMID:24086795

Measurement of the alignment of the surfaces and the edges of aspheric lenses

NASA Astrophysics Data System (ADS)

Beutler, Andreas

2016-09-01

A single aspheric or freeform lens contains the elements front and backside surface, edges and maybe other reference surfaces or structures. In this paper is demonstrated how a high precision form tester is capable of measuring these elements utilizing an optical and a tactile probe system. The measurements can be used to determine the orientation or alignment of the different surfaces and structures. Different measuring examples are presented and the influence of the measuring uncertainty from the instrument and the measuring strategy are shown. This information may be useful for tolerancing of lenses and an optimization of the production process.

Dual-Doppler lidar observation of horizontal convective rolls and near-surface streaks

NASA Astrophysics Data System (ADS)

Iwai, Hironori; Ishii, Shoken; Tsunematsu, Nobumitsu; Mizutani, Kohei; Murayama, Yasuhiro; Itabe, Toshikazu; Yamada, Izumi; Matayoshi, Naoki; Matsushima, Dai; Weiming, Sha; Yamazaki, Takeshi; Iwasaki, Toshiki

2008-07-01

Dual-Doppler lidar and heliborne sensors were used to investigate the three-dimensional (3D) structure of the wind field over Sendai Airport in June 2007. The 3D structures of several-hundred-meter-scale horizontal convective rolls (HCRs) in the sea-breeze layer were observed by the dual-Doppler lidar. The scale of the HCRs determined by the heliborne sensors roughly agreed with that determined by the dual-Doppler lidar. Analysis of the dual-Doppler lidar data showed that the region of upward flow in the HCRs originated in near-surface low-speed streaks. This structure is consistent with the results of large-eddy simulations of the atmospheric boundary layer. The aspect ratios of the HCRs were close to those predicted by linear theories.

Piezoceramic Actuator Placement for Acoustic Control of Panels

NASA Technical Reports Server (NTRS)

Bevan, Jeffrey S.; Turner, Travis L. (Technical Monitor)

2001-01-01

Optimum placement of multiple traditional piezoceramic actuators is determined for active structural acoustic control of flat panels. The structural acoustic response is determined using acoustic radiation filters and structural surface vibration characteristics. Linear Quadratic Regulator (LQR) control is utilized to determine the optimum state feedback gain for active structural acoustic control. The optimum actuator location is determined by minimizing the structural acoustic radiated noise using a modified genetic algorithm. Experimental tests are conducted and compared to analytical results. Anisotropic piezoceramic actuators exhibits enhanced performance when compared to traditional isotropic piezoceramic actuators. As a result of the inherent isotropy, these advanced actuators develop strain along the principal material axis. The orientation of anisotropic actuators is investigated on the effect of structural vibration and acoustic control of curved and flat panels. A fully coupled shallow shell finite element formulation is developed to include anisotropic piezoceramic actuators for shell structures.

Piezoceramic Actuator Placement for Acoustic Control of Panels

NASA Technical Reports Server (NTRS)

Bevan, Jeffrey S.

2000-01-01

Optimum placement of multiple traditional piezoceramic actuators is determined for active structural acoustic control of flat panels. The structural acoustic response is determined using acoustic radiation filters and structural surface vibration characteristics. Linear Quadratic Regulator (LQR) control is utilized to determine the optimum state feedback gain for active structural acoustic control. The optimum actuator location is determined by minimizing the structural acoustic radiated noise using a modified genetic algorithm. Experimental tests are conducted and compared to analytical results. Anisotropic piezoceramic actuators exhibit enhanced performance when compared to traditional isotropic piezoceramic actuators. As a result of the inherent isotropy, these advanced actuators develop strain along the principal material axis. The orientation of anisotropic actuators is investigated on the effect of structural vibration and acoustic control of curved and flat panels. A fully coupled shallow shell finite element formulation is developed to include anisotropic piezoceramic actuators for shell structures.

Effect of the Chemical State of the Surface on the Relaxation of the Surface Shell Atoms in SiC and GaN Nanocrystals

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H. P.; Janik, J. F.; Palosz, W.; Curreri, Peter A. (Technical Monitor)

2002-01-01

The effect of the chemical state of the surface of nanoparticles on the relaxation in the near-surface layer was examined using the concept of the apparent lattice parameter (alp) determined for different diffraction vectors Q. The apparent lattice parameter is a lattice parameter determined either from an individual Bragg reflection, or from a selected region of the diffraction pattern. At low diffraction vectors the Bragg peak positions are affected mainly by the structure of the near-surface layer, while at high Q-values only the interior of the nano-grain contributes to the diffraction pattern. Following the measurements on raw (as prepared) powders we investigated powders cleaned by annealing at 400C under vacuum, and the same powders wetted with water. Theoretical alp-Q plots showed that the structure of the surface layer depends on the sample treatment. Semi-quantitative analysis based on the comparison of the experimental and theoretical alp-Q plots was performed. Theoretical alp-Q relations were obtained from the diffraction patterns calculated for models of nanocrystals with a strained surface layer using the Debye functions.

Dispersed metal cluster catalysts by design. Synthesis, characterization, structure, and performance

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

Arslan, Ilke; Dixon, David A.; Gates, Bruce C.

2015-09-30

To understand the class of metal cluster catalysts better and to lay a foundation for the prediction of properties leading to improved catalysts, we have synthesized metal catalysts with well-defined structures and varied the cluster structures and compositions systematically—including the ligands bonded to the metals. These ligands include supports and bulky organics that are being tuned to control both the electron transfer to or from the metal and the accessibility of reactants to influence catalytic properties. We have developed novel syntheses to prepare these well-defined catalysts with atomic-scale control the environment by choice and placement of ligands and applied state-of-themore » art spectroscopic, microscopic, and computational methods to determine their structures, reactivities, and catalytic properties. The ligands range from nearly flat MgO surfaces to enveloping zeolites to bulky calixarenes to provide controlled coverages of the metal clusters, while also enforcing unprecedented degrees of coordinative unsaturation at the metal site—thereby facilitating bonding and catalysis events at exposed metal atoms. With this wide range of ligand properties and our arsenal of characterization tools, we worked to achieve a deep, fundamental understanding of how to synthesize robust supported and ligand-modified metal clusters with controlled catalytic properties, thereby bridging the gap between active site structure and function in unsupported and supported metal catalysts. We used methods of organometallic and inorganic chemistry combined with surface chemistry for the precise synthesis of metal clusters and nanoparticles, characterizing them at various stages of preparation and under various conditions (including catalytic reaction conditions) and determining their structures and reactivities and how their catalytic properties depend on their compositions and structures. Key characterization methods included IR, NMR, and EXAFS spectroscopies to identify ligands on the metals and their reactions; EXAFS spectroscopy and high-resolution STEM to determine cluster framework structures and changes resulting from reactant treatment and locations of metal atoms on support surfaces; X-ray diffraction crystallography to determine full structures of cluster-ligand combinations in the absence of a support, and TEM with tomographic methods to observe individual metal atoms and determine three-dimensional structures of catalysts. Electronic structure calculations were used to verify and interpret spectra and extend the understanding of reactivity beyond what is measurable experimentally.« less

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

Computational characterization of ordered nanostructured surfaces

NASA Astrophysics Data System (ADS)

Mohieddin Abukhdeir, Nasser

2016-08-01

A vital and challenging task for materials researchers is to determine relationships between material characteristics and desired properties. While the measurement and assessment of material properties can be complex, quantitatively characterizing their structure is frequently a more challenging task. This issue is magnified for materials researchers in the areas of nanoscience and nanotechnology, where material structure is further complicated by phenomena such as self-assembly, collective behavior, and measurement uncertainty. Recent progress has been made in this area for both self-assembled and nanostructured surfaces due to increasing accessibility of imaging techniques at the nanoscale. In this context, recent advances in nanomaterial surface structure characterization are reviewed including the development of new theory and image processing methods.

Importance of electronegativity differences and surface structure in molecular dissociation reactions at transition metal surfaces.

PubMed

Crawford, Paul; Hu, P

2006-12-14

The dissociative adsorption of N2 has been studied at both monatomic steps and flat regions on the surfaces of the 4d transition metals from Zr to Pd. Using density functional theory (DFT) calculations, we have determined and analyzed the trends in both straight reactivity and structure sensitivity across the periodic table. With regards to reactivity, we find that the trend in activation energy (Ea) is determined mainly by a charge transfer from the surface metal atoms to the N atoms during transition state formation, namely, the degree of ionicity of the N-surface bond at the transition state. Indeed, we find that the strength of the metal-N bond at the transition state (and therefore the trend in Ea) can be predicted by the difference in Mulliken electronegativity between the metal and N. Structure sensitivity is analyzed in terms of geometric and electronic effects. We find that the lowering of Ea due to steps is more pronounced on the right-hand side of the periodic table. It is found that for the early transition metals the geometric and electronic effects work in opposition when going from terrace to step active site. In the case of the late 4d metals, however, these effects work in combination, producing a more marked reduction in Ea.

Surface Properties of Al-Functionalized Mesoporous MCM-41 and the Melting Behavior of Water in Al-MCM-41 Nanopores.

PubMed

Sterczyńska, Angelina; Deryło-Marczewska, Anna; Zienkiewicz-Strzałka, Małgorzata; Śliwińska-Bartkowiak, Małgorzata; Domin, Kamila

2017-10-24

We report an experimental investigation of structural and adhesive properties for Al-containing mesoporous MCM-41 and MCM-41 surfaces. In this work, highly ordered hexagonal mesoporous structures of aluminosilica with two different Si/Al molar ratios equal to 50 and 80 and silica samples were studied; Al was incorporated into the MCM-41 structures using the direct synthesis method, with CTAB as a surfactant. The incorporation of aluminum was evidenced simultaneously without any change in the hexagonal arrangement of cylindrical mesopores. The porous materials were examined by techniques such as low-temperature nitrogen sorption, energy-dispersive spectroscopy, and scanning and transmission electron microscopy. Surface properties were determined through X-ray photoelectron spectroscopy, potentiometric titration, and static contact angle measurements. It was shown that an increase in surface acidity leads to an increase in the wetting energy of the surface. To investigate the influence of acidity on the confinement effects, the melting behavior of water in Al-MCM-41 and MCM-41 with the same pore size was determined by using dielectric relaxation spectroscopy and differential scanning calorimetry methods. We found that the melting-point depression of water in pores is larger in the functionalized pores than in pure silica pores of the same pore diameter.

Dissolution of Biogenic and Synthetic UO2 under Varied Reducing Conditions

PubMed Central

ULRICH, KAI – UWE; SINGH, ABHAS; SCHOFIELD, ELEANOR J.; BARGAR, JOHN R.; VEERAMANI, HARISH; SHARP, JONATHAN O.; LATMANI, RIZLAN BERNIER -; GIAMMAR, DANIEL E.

2008-01-01

The chemical stability of biogenic UO2, a nanoparticulate product of environmental bioremediation, may be impacted by the particles’ surface free energy, structural defects, and compositional variability in analogy to abiotic UO2+x (0 ≤ x ≤ 0.25). This study quantifies and compares intrinsic solubility and dissolution rate constants of biogenic nano-UO2 and synthetic bulk UO2.00, taking molecular-scale structure into account. Rates were determined under anoxic conditions as a function of pH and dissolved inorganic carbon in continuous-flow experiments. The dissolution rates of biogenic and synthetic UO2 solids were lowest at near neutral pH and increased with decreasing pH. Similar surface area-normalized rates of biogenic and synthetic UO2 suggest comparable reactive surface site densities. This finding is consistent with the identified structural homology of biogenic UO2 and stoichiometric UO2.00. Compared to carbonate-free anoxic conditions, dissolved inorganic carbon accelerated the dissolution rate of biogenic UO2 by 3 orders of magnitude. This phenomenon suggests continuous surface oxidation of U(IV) to U(VI), with detachment of U(VI) as the rate-determining step in dissolution. Although reducing conditions were maintained throughout the experiments, the UO2 surface can be oxidized by water and radiogenic oxidants. Even in anoxic aquifers, UO2 dissolution may be controlled by surface U(VI) rather than U(IV) phases. PMID:18754482

Computer-aided study of key factors determining high mechanical properties of nanostructured surface layers in metal-ceramic composites

NASA Astrophysics Data System (ADS)

Konovalenko, Igor S.; Shilko, Evgeny V.; Ovcharenko, Vladimir E.; Psakhie, Sergey G.

2017-12-01

The paper presents the movable cellular automaton method. It is based on numerical models of surface layers of the metal-ceramic composite NiCr-TiC modified under electron beam irradiation in inert gas plasmas. The models take into account different geometric, concentration and mechanical parameters of ceramic and metallic components. The authors study the contributions of key structural factors in mechanical properties of surface layers and determine the ranges of their variations by providing the optimum balance of strength, strain hardening and fracture toughness.

A Chemical Approach to Understanding Oxide Surface Structure and Reactivity

NASA Astrophysics Data System (ADS)

Enterkin, James Andrew

Transmission electron microscopy and diffraction are powerful tools for solving complex structural problems. They complement other analytical techniques, such as x-ray diffraction, elucidating problems which cannot be solved by other techniques. One area where they are of particularly great value is in the determination of surface structures. The research presented herein uses electron microscopy and diffraction as the primary experimental techniques in the development of a chemistry of surface structures. High-resolution electron microscopy revealed that the La4Cu 3MoO12 structure has turbostratic disorder and a lower symmetry space group (Pm) than was previously found. The refinement of the x-ray data was significantly improved by using a disordered model and the Pm space group. A bond valence analysis confirmed that the disordered structure is the superior model. Strontium titanate, SrTiO3, single crystal surfaces were examined principally via transmission electron diffraction. A homologous series with intergrowths was discovered on the (110) surface of strontium titanate, marking the first time that these important concepts of solid state chemistry have been found at the surface. Atmospheric adsorbates, such as H2O and CO2, were found to help to stabilize undercoordinated surface structures on the (100) surface. It was shown that chemical bonding, bond valence, atomic coordination, and stoichiometry greatly influence the development of surface structures. Additionally, such chemistry based analysis was demonstrated to be able to predict surface structure stability and reactivity. Application of a modified Wulff construction to the observed shape of strontium titanate nanocuboids revealed that the surface structure and particle stoichiometry are interlinked, with control over one allowing equally precise control over the other. Platinum nanoparticles on the strontium titanate nanocuboids were shown via high resolution electron microscopy to have cube-on-cube epitaxy, with the shape of the platinum nanoparticles governed by the Winterbottom construction. Precise modification of the support surface will therefore allow engineering of supported metal particles with precise control over which facets are exposed. These results suggest that control over the support surface chemistry can be used to engineer thermodynamically stable, face selective catalysts.

Effect of pulsed light on activity and structural changes of horseradish peroxidase

USDA-ARS?s Scientific Manuscript database

The objective of this research was to investigate the effects of pulsed light (PL) on the activity and structure of horseradish peroxidase (HRP) in buffer solution. Enzyme residual activities were measured after PL. Surface topography, secondary, and tertiary structures of HRP were determined using ...

Frequency response of electrochemical cells

NASA Technical Reports Server (NTRS)

Thomas, Daniel L.

1989-01-01

Impedance concepts can be applied to the analysis of battery electrodes, yielding information about the structure of the electrode and the processes occurring in the electrode. Structural parameters such as the specific area (surface area per gram of electrode) can be estimated. Electrode variables such as surface overpotential, ohmic losses, and diffusion limitations may be studied. Nickel and cadmium electrodes were studied by measuring the ac impedance as a function of frequency, and the specific areas that were determined were well within the range of specific areas determined from BET measurements. Impedance spectra were measured for the nickel and cadmium electrodes, and for a 20 A-hr NiCd battery as functions of the state of charge. More work is needed to determine the feasibility of using frequency response as a nondestructive testing technique for batteries.

Apparatus for in-situ nondestructive measurement of Young's modulus of plate structures

NASA Technical Reports Server (NTRS)

Huang, Jerry Qixin (Inventor); Perez, Robert J. (Inventor); DeLangis, Leo M. (Inventor)

2005-01-01

A method and apparatus for determining stiffness of a plate-like structure including a monolithic or composite laminate plate entails disposing a device for generating an acoustical pulse against a surface of the plate and disposing a detecting device against the same surface spaced a known distance from the pulse-generating device, and using the pulse-generating device to emit a pulse so as to create an extensional wave in the plate. The detecting device is used to determine a time of flight of the wave over the known distance, and the wave velocity is calculated. A Young's modulus of the plate is determined by a processor based on the wave velocity. Methods and apparatus for evaluating both isotropic plates and anisotropic laminates are disclosed.

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.

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

Layered surface structure of gas-atomized high Nb-containing TiAl powder and its impact on laser energy absorption for selective laser melting

NASA Astrophysics Data System (ADS)

Zhou, Y. H.; Lin, S. F.; Hou, Y. H.; Wang, D. W.; Zhou, P.; Han, P. L.; Li, Y. L.; Yan, M.

2018-05-01

Ti45Al8Nb alloy (in at.%) is designed to be an important high-temperature material. However, its fabrication through laser-based additive manufacturing is difficult to achieve. We present here that a good understanding of the surface structure of raw material (i.e. Ti45Al8Nb powder) is important for optimizing its process by selective laser melting (SLM). Detailed X-ray photoelectron spectroscopy (XPS) depth profiling and transmission electron microscopy (TEM) analyses were conducted to determine the surface structure of Ti45Al8Nb powder. An envelope structure (∼54.0 nm in thickness) was revealed for the powder, consisting of TiO2 + Nb2O5 (as the outer surface layer)/Al2O3 + Nb2O5 (as the intermediate layer)/Al2O3 (as the inner surface layer)/Ti45Al8Nb (as the matrix). During SLM, this layered surface structure interacted with the incident laser beam and improved the laser absorptivity of Ti45Al8Nb powder by ∼32.21%. SLM experiments demonstrate that the relative density of the as-printed parts can be realized to a high degree (∼98.70%), which confirms good laser energy absorption. Such layered surface structure with appropriate phase constitution is essential for promoting SLM of the Ti45Al8Nb alloy.

Improved protein surface comparison and application to low-resolution protein structure data

PubMed Central

2010-01-01

Background Recent advancements of experimental techniques for determining protein tertiary structures raise significant challenges for protein bioinformatics. With the number of known structures of unknown function expanding at a rapid pace, an urgent task is to provide reliable clues to their biological function on a large scale. Conventional approaches for structure comparison are not suitable for a real-time database search due to their slow speed. Moreover, a new challenge has arisen from recent techniques such as electron microscopy (EM), which provide low-resolution structure data. Previously, we have introduced a method for protein surface shape representation using the 3D Zernike descriptors (3DZDs). The 3DZD enables fast structure database searches, taking advantage of its rotation invariance and compact representation. The search results of protein surface represented with the 3DZD has showngood agreement with the existing structure classifications, but some discrepancies were also observed. Results The three new surface representations of backbone atoms, originally devised all-atom-surface representation, and the combination of all-atom surface with the backbone representation are examined. All representations are encoded with the 3DZD. Also, we have investigated the applicability of the 3DZD for searching protein EM density maps of varying resolutions. The surface representations are evaluated on structure retrieval using two existing classifications, SCOP and the CE-based classification. Conclusions Overall, the 3DZDs representing backbone atoms show better retrieval performance than the original all-atom surface representation. The performance further improved when the two representations are combined. Moreover, we observed that the 3DZD is also powerful in comparing low-resolution structures obtained by electron microscopy. PMID:21172052

Stabilization of polar Mn3O4(001) film on Ag(001): Interplay between kinetic and structural stability

NASA Astrophysics Data System (ADS)

Kundu, Asish K.; Barman, Sukanta; Menon, Krishnakumar S. R.

2017-10-01

Stabilization processes of polar surfaces are often very complex and interesting. Understanding of these processes is crucial as it ultimately determines the properties of the film. Here, by the combined study of Low Energy Electron Diffraction (LEED), X-ray Photoelectron Spectroscopy (XPS) and Ultraviolet Photoemission Spectroscopy (UPS) techniques we show that, although there can be many processes involved in the stabilization of the polar surfaces, in case of Mn3O4(001)/Ag(001), it goes through different reconstructions of the Mn2O4 terminated surface which is in good agreements with the theoretical predictions. The complex surface phase diagram has been probed by LEED as a function of film thickness, oxygen partial pressure and substrate temperature during growth, while their chemical compositions have been probed by XPS. Below a critical film thickness of ∼ 1 unit cell height (8 sublayers or 3 ML) of Mn3O4 and oxygen partial pressure range of 2 × 10-8 mbar < P(O2) ≤ 5 × 10-7 mbar, different surface structures are detected and beyond this thickness a constant evolution of apparent p(2 × 2) structure have been observed due to the coexistence of p(2 × 1) and c(2 × 2) structures. Similar apparent p(2 × 2) structure has also observed by the oxidation of Ag(001)-supported MnO(001) surface. Our study also shows that the substrate temperature during growth plays a crucial role in determining the final structure of the polar Mn3O4 film and as a consequence of that a strong interplay between structural and kinetic stability in the Mn3O4 film has been observed. Further, stripe-like LEED pattern has been observed from the Mn3O4(001) surface, for the film grown at higher oxygen partial pressure (> 5 × 10-7 mbar) and higher temperature UHV annealing. The origin of these stripes has been explained with the help of UPS results.

Structural Evaluation of Radially Expandable Cardiovascular Stents Encased in a Polyurethane Film

NASA Technical Reports Server (NTRS)

Trigwell, Steve; De, Samiran; Sharma, Rajesh; Mazumder, Malay K.; Mehta, Jawahar L.

2004-01-01

A method of encasing cardiovascular stents with an expandable polyurethane coating has been developed to provide a smooth homogeneous inner wall allowing for a confluent growth of endothelial cells. In this design, the metal wire stent structure is completely covered by the polyurethane film minimizing biocorrosion of the metal (stainless steel or nitinol), and providing a homogeneous surface for surface treatment and incorporation of various eluting drugs to prevent platelet aggregation while supporting endothelialization. The polyurethane surface was treated with a helium plasma for sterilization and promotes growth of cells. The paper details the performance of the coated film to expand with the metal stent up to 225 % during deployment. We present stress/strain behavior of polyurethane films, and subsequent plasma treatment of the surface and the adhesion of the coating to the stent structure upon expansion. A film of less than 25 tm was found to be sufficient for corrosion resistance and flexibility without producing any excess stress on the stent structure. Straining the film to 225 % and plasma modification did not affect the mechanical and surface properties while allowing for improved biocompatibility as determined by the critical surface tension, surface chemistry, and roughness.

Stochastic dislocation kinetics and fractal structures in deforming metals probed by acoustic emission and surface topography measurements

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

Vinogradov, A.; Laboratory of Hybrid Nanostructured Materials, NITU MISiS, Moscow 119490; Yasnikov, I. S.

2014-06-21

We demonstrate that the fractal dimension (FD) of the dislocation population in a deforming material is an important quantitative characteristic of the evolution of the dislocation structure. Thus, we show that peaking of FD signifies a nearing loss of uniformity of plastic flow and the onset of strain localization. Two techniques were employed to determine FD: (i) inspection of surface morphology of the deforming crystal by white light interferometry and (ii) monitoring of acoustic emission (AE) during uniaxial tensile deformation. A connection between the AE characteristics and the fractal dimension determined from surface topography measurements was established. As a commonmore » platform for the two methods, the dislocation density evolution in the bulk was used. The relations found made it possible to identify the occurrence of a peak in the median frequency of AE as a harbinger of plastic instability leading to necking. It is suggested that access to the fractal dimension provided by AE measurements and by surface topography analysis makes these techniques important tools for monitoring the evolution of the dislocation structure during plastic deformation—both as stand-alone methods and especially when used in tandem.« less

Temporal Structure of Support Surface Translations Drive the Temporal Structure of Postural Control During Standing

PubMed Central

Rand, Troy J.; Myers, Sara A.; Kyvelidou, Anastasia; Mukherjee, Mukul

2015-01-01

A healthy biological system is characterized by a temporal structure that exhibits fractal properties and is highly complex. Unhealthy systems demonstrate lowered complexity and either greater or less predictability in the temporal structure of a time series. The purpose of this research was to determine if support surface translations with different temporal structures would affect the temporal structure of the center of pressure (COP) signal. Eight healthy young participants stood on a force platform that was translated in the anteroposterior direction for input conditions of varying complexity: white noise, pink noise, brown noise, and sine wave. Detrended fluctuation analysis was used to characterize the long-range correlations of the COP time series in the AP direction. Repeated measures ANOVA revealed differences among conditions (P < .001). The less complex support surface translations resulted in a less complex COP compared to normal standing. A quadratic trend analysis demonstrated an inverted-u shape across an increasing order of predictability of the conditions (P < .001). The ability to influence the complexity of postural control through support surface translations can have important implications for rehabilitation. PMID:25994281

Comprehensive 3D-modeling of allergenic proteins and amino acid composition of potential conformational IgE epitopes

PubMed Central

Oezguen, Numan; Zhou, Bin; Negi, Surendra S.; Ivanciuc, Ovidiu; Schein, Catherine H.; Labesse, Gilles; Braun, Werner

2008-01-01

Similarities in sequences and 3D structures of allergenic proteins provide vital clues to identify clinically relevant IgE cross-reactivities. However, experimental 3D structures are available in the Protein Data Bank for only 5% (45/829) of all allergens catalogued in the Structural Database of Allergenic Proteins (SDAP, http://fermi.utmb.edu/SDAP). Here, an automated procedure was used to prepare 3D-models of all allergens where there was no experimentally determined 3D structure or high identity (95%) to another protein of known 3D structure. After a final selection by quality criteria, 433 reliable 3D models were retained and are available from our SDAP Website. The new 3D models extensively enhance our knowledge of allergen structures. As an example of their use, experimentally derived “continuous IgE epitopes” were mapped on 3 experimentally determined structures and 13 of our 3D-models of allergenic proteins. Large portions of these continuous sequences are not entirely on the surface and therefore cannot interact with IgE or other proteins. Only the surface exposed residues are constituents of “conformational IgE epitopes” which are not in all cases continuous in sequence. The surface exposed parts of the experimental determined continuous IgE epitopes showed a distinct statistical distribution as compared to their presence in typical protein-protein interfaces. The amino acids Ala, Ser, Asn, Gly and particularly Lys have a high propensity to occur in IgE binding sites. The 3D-models will facilitate further analysis of the common properties of IgE binding sites of allergenic proteins. PMID:18621419

Structured illumination assisted microdeflectometry with optical depth scanning capability

PubMed Central

Lu, Sheng-Huei; Hua, Hong

2018-01-01

Microdeflectometry is a powerful noncontact tool for measuring nanometer defects on a freeform surface. However, it requires a time-consuming process to take measurements at different depths for an extended depth of field (EDOF) and lacks surface information for integrating the measured gradient data to height. We propose an optical depth scanning technique to speed up the measurement process and introduce the structured illumination technique to efficiently determine the focused data among 3D observation and provide surface orientations for reconstructing an unknown surface shape. We demonstrated 3D measurements with an equivalent surface height sensitivity of 7.21 nm and an EDOF of at least 250 μm, which is 15 times that of the diffraction limited depth range. PMID:27607986

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

Soares, Alexei S.; Engel, Matthew A.; Stearns, Richard

We demonstrate a general strategy for determining structures from showers of microcrystals. It uses acoustic droplet ejection to transfer 2.5 nL droplets from the surface of microcrystal slurries, through the air, onto mounting micromesh pins. Individual microcrystals are located by raster-scanning a several-micrometer X-ray beam across the cryocooled micromeshes. X-ray diffraction data sets merged from several micrometer-sized crystals are used to determine 1.8 {angstrom} resolution crystal structures.

Toward a structure determination method for biomineral-associated protein using combined solid- state NMR and computational structure prediction.

PubMed

Masica, David L; Ash, Jason T; Ndao, Moise; Drobny, Gary P; Gray, Jeffrey J

2010-12-08

Protein-biomineral interactions are paramount to materials production in biology, including the mineral phase of hard tissue. Unfortunately, the structure of biomineral-associated proteins cannot be determined by X-ray crystallography or solution nuclear magnetic resonance (NMR). Here we report a method for determining the structure of biomineral-associated proteins. The method combines solid-state NMR (ssNMR) and ssNMR-biased computational structure prediction. In addition, the algorithm is able to identify lattice geometries most compatible with ssNMR constraints, representing a quantitative, novel method for investigating crystal-face binding specificity. We use this method to determine most of the structure of human salivary statherin interacting with the mineral phase of tooth enamel. Computation and experiment converge on an ensemble of related structures and identify preferential binding at three crystal surfaces. The work represents a significant advance toward determining structure of biomineral-adsorbed protein using experimentally biased structure prediction. This method is generally applicable to proteins that can be chemically synthesized. Copyright © 2010 Elsevier Ltd. All rights reserved.

Emergent Intelligent Behavior through Integrated Investigation of Embodied Natural Language, Reasoning, Learning, Computer Vision, and Robotic Manipulation

DTIC Science & Technology

2011-10-11

developed a method for determining the structure (component logs and their 3D place- ment) of a LINCOLN LOG assembly from a single image from an uncalibrated...small a class of components. Moreover, we focus on determining the precise pose and structure of an assembly, including the 3D pose of each...medial axes are parallel to the work surface. Thus valid structures Fig. 1. The 3D geometric shape parameters of LINCOLN LOGS. have logs on

Method of determining the extent to which a nickel structure has been attached by a fluorine-containing gas

DOEpatents

Brusie, James P.

2004-07-13

The method of determining the extent to which a nickel structure has been attacked by a halogen containing gas to which it has been exposed which comprises preparing a quantity of water substantially free from dissolved oxygen, passing ammonia gas through a cuprammonium solution to produce ammonia substantially free from oxygen, dissolving said oxygen-free ammonia in said water to produce a saturated aqueous ammonia solution free from uncombined oxygen, treating at least a portion of said nickel structure of predetermined weight with said solution to dissolve nickel compounds from the surface of said structure without dissolving an appreciable amount of said nickel and analyzing the resulting solution to determine the quantity of said nickel compounds that was associated with said said portion of said structure to determine the proportion of combined nickel in said nickel structure.

Imaging and manipulation of adatoms on an alumina surface by noncontact atomic force microscopy

NASA Astrophysics Data System (ADS)

Simon, G. H.; Heyde, M.; Freund, H.-J.

2012-02-01

Noncontact atomic force microscopy (NC-AFM) has been performed on an aluminum oxide film grown on NiAl(110) in ultrahigh vacuum (UHV) at low temperature (5 K). Results reproduce the topography of the structural model, unlike scanning tunnelling microscopy (STM) images. Equipped with this extraordinary contrast the network of extended defects, which stems from domain boundaries intersecting the film surface, can be analysed in atomic detail. The knowledge of occurring surface structures opens up the opportunity to determine adsorption sites of individual adsorbates on the alumina film. The level of difficulty for such imaging depends on the imaging characteristics of the substrate and the interaction which can be maintained above the adsorbate. Positions of single adsorbed gold atoms within the unit cell have been determined despite their easy removal at slightly higher interaction strength. Preliminary manipulation experiments indicate a pick-up process for the vanishing of the gold adatoms from the film surface.

Adsorption of dextrin on hydrophobic minerals.

PubMed

Beaussart, Audrey; Mierczynska-Vasilev, Agnieszka; Beattie, David A

2009-09-01

The adsorption of dextrin on talc, molybdenite, and graphite (three naturally hydrophobic minerals) has been compared. Adsorption isotherms and in situ tapping mode atomic force microscope (TMAFM) imaging have enabled polymer adsorbed amount and morphology of the adsorbed layer (area coverage and polymer domain size) to be determined and also the amount of hydration water in the structure of the adsorbed layer. The effect of the polymer on the mineral contact angles, measured by the captive bubble method on cleaved mineral surfaces, indicates clear correlations between the hydrophobicity reduction of the minerals, the adsorbed amount, and the surface coverage of the adsorbed polymer. Predictions of the flotation recovery of the treated mineral phases have been confirmed by performing batch flotation experiments. The influence of the polymer surface coverage on flotation recovery has highlighted the importance of this key parameter in the predictions of depressant efficiency. The roles of the initial hydrophobicity and the surface structure of the mineral basal plane in determining adsorption parameters and flotation response of the polymer-treated minerals are also discussed.

Floating stacking faults on the (111) surface of FCC metals: a finite-temperature first-principles study

NASA Astrophysics Data System (ADS)

Rechtsman, Mikael; de Gironcoli, Stefano; Ceder, Gerbrand; Marzari, Nicola

2003-03-01

The (111) surfaces of FCC metals can develop anomalous thermal expansion properties at high temperatures (e.g. for the case of Ag(111)), and display floating stacking faults during homoepitaxial growth in the presence of surfactants. Inspired by the results of high-temperature ensemble-DFT molecular dynamics simulations, we investigate here the relative stability of FCC and HCP stacking in simple and transition metals (Al, Ag, Zn), searching for a structural phase transition taking place at the surface layer in the high-temperature regime. We use a combination of total-energy structural relaxations and linear-response perturbation theory to determine the surface phonon dispersions, and then the relative free energies in the quasi-harmonic approximation. Our results in Al show that the vibrational entropy strongly favors HCP stacking, substantially offsetting the energetic cost of the stacking fault that becomes favored close to the melting temperature. Besides its fundamental interest, HCP phonon softening is relevant in determining the relative stability of small islands during homoeptiaxial growth.

InP and GaAs characterization with variable stoichiometry obtained by molecular spray

NASA Technical Reports Server (NTRS)

Massies, J.; Linh, N. T.; Olivier, J.; Faulconnier, P.; Poirier, R.

1979-01-01

Both InP and GaAs surfaces were studied in parallel. A molecular spray technique was used to obtain two semiconductor surfaces with different superficial compositions. The structures of these surfaces were examined by electron diffraction. Electron energy loss was measured spectroscopically in order to determine surface electrical characteristics. The results are used to support conclusions relative to the role of surface composition in establishing a Schottky barrier effect in semiconductor devices.

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

Sequence-Dependent Structure/Function Relationships of Catalytic Peptide-Enabled Gold Nanoparticles Generated under Ambient Synthetic Conditions.

PubMed

Bedford, Nicholas M; Hughes, Zak E; Tang, Zhenghua; Li, Yue; Briggs, Beverly D; Ren, Yang; Swihart, Mark T; Petkov, Valeri G; Naik, Rajesh R; Knecht, Marc R; Walsh, Tiffany R

2016-01-20

Peptide-enabled nanoparticle (NP) synthesis routes can create and/or assemble functional nanomaterials under environmentally friendly conditions, with properties dictated by complex interactions at the biotic/abiotic interface. Manipulation of this interface through sequence modification can provide the capability for material properties to be tailored to create enhanced materials for energy, catalysis, and sensing applications. Fully realizing the potential of these materials requires a comprehensive understanding of sequence-dependent structure/function relationships that is presently lacking. In this work, the atomic-scale structures of a series of peptide-capped Au NPs are determined using a combination of atomic pair distribution function analysis of high-energy X-ray diffraction data and advanced molecular dynamics (MD) simulations. The Au NPs produced with different peptide sequences exhibit varying degrees of catalytic activity for the exemplar reaction 4-nitrophenol reduction. The experimentally derived atomic-scale NP configurations reveal sequence-dependent differences in structural order at the NP surface. Replica exchange with solute-tempering MD simulations are then used to predict the morphology of the peptide overlayer on these Au NPs and identify factors determining the structure/catalytic properties relationship. We show that the amount of exposed Au surface, the underlying surface structural disorder, and the interaction strength of the peptide with the Au surface all influence catalytic performance. A simplified computational prediction of catalytic performance is developed that can potentially serve as a screening tool for future studies. Our approach provides a platform for broadening the analysis of catalytic peptide-enabled metallic NP systems, potentially allowing for the development of rational design rules for property enhancement.

The surface geometry of inherited joint and fracture trace patterns resulting from active and passive deformation

NASA Technical Reports Server (NTRS)

Podwysocki, M. H.; Gold, D. P.

1974-01-01

Hypothetical models are considered for detecting subsurface structure from the fracture or joint pattern, which may be influenced by the structure and propagated to the surface. Various patterns of an initially orthogonal fracture grid are modeled according to active and passive deformation mechanisms. In the active periclinal structure with a vertical axis, fracture frequency increased both over the dome and basin, and remained constant with decreasing depth to the structure. For passive periclinal features such as a reef or sand body, fracture frequency is determined by the arc of curvature and showed a reduction over the reefmound and increased over the basin.

Uniaxial and biaxial tensioning effects on thin membrane materials. [large space structures

NASA Technical Reports Server (NTRS)

Hinson, W. F.; Goslee, J. W.

1980-01-01

Thin laminated membranes are being considered for various surface applications on future large space structural systems. Some of the thin membranes would be stretched across or between structural members with the requirement that the membrane be maintained within specified limits of smoothness which would be dictated by the particular applications such as antenna reflector requirements. The multiaxial tensile force required to maintain the smoothness in the membrane needs to be determined for use in the structure design. Therefore, several types of thicknesses of thin membrane materials have been subjected to varied levels of uniaxial and biaxial tensile loads. During the biaxial tests, deviations of the material surface smoothness were measured by a noncontacting capacitance probe. Basic materials consisted of composites of vacuum deposited aluminum on Mylar and Kapton ranging in thickness from 0.00025 in (0.000635 cm) to 0.002 in (0.00508 cm). Some of the material was reinforced with Kevlar and Nomex scrim. The uniaxial tests determined the material elongation and tensile forces up to ultimate conditions. Biaxial tests indicated that a relatively smooth material surface could be achieved with tensile force of approximately 1 to 15 Newtons per centimeter, depending upon the material thickness and/or reinforcement.

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

Patikoglou,G.; Westblade, L.; Campbell, E.

The Escherichia coli Rsd protein binds tightly and specifically to the RNA polymerase (RNAP) {sigma}{sup 70} factor. Rsd plays a role in alternative {sigma} factor-dependent transcription by biasing the competition between {sigma}{sup 70} and alternative {sigma} factors for the available core RNAP. Here, we determined the 2.6 {angstrom}-resolution X-ray crystal structure of Rsd bound to {sigma}{sup 70} domain 4 ({sigma}{sup 70}{sub 4}), the primary determinant for Rsd binding within {sigma}{sup 70}. The structure reveals that Rsd binding interferes with the two primary functions of {sigma}{sup 70}{sub 4}, core RNAP binding and promoter -35 element binding. Interestingly, the most highly conservedmore » Rsd residues form a network of interactions through the middle of the Rsd structure that connect the {sigma}{sup 70}{sub 4}-binding surface with three cavities exposed on distant surfaces of Rsd, suggesting functional coupling between {sigma}{sup 70}{sub 4} binding and other binding surfaces of Rsd, either for other proteins or for as yet unknown small molecule effectors. These results provide a structural basis for understanding the role of Rsd, as well as its ortholog, AlgQ, a positive regulator of Pseudomonas aeruginosa virulence, in transcription regulation.« less

Adsorption and structure of water on kaolinite surfaces: possible insight into ice nucleation from grand canonical monte carlo calculations.

PubMed

Croteau, T; Bertram, A K; Patey, G N

2008-10-30

Grand canonical Monte Carlo calculations are used to determine water adsorption and structure on defect-free kaolinite surfaces as a function of relative humidity at 235 K. This information is then used to gain insight into ice nucleation on kaolinite surfaces. Results for both the SPC/E and TIP5P-E water models are compared and demonstrate that the Al-surface [(001) plane] and both protonated and unprotonated edges [(100) plane] strongly adsorb at atmospherically relevant relative humidities. Adsorption on the Al-surface exhibits properties of a first-order process with evidence of collective behavior, whereas adsorption on the edges is essentially continuous and appears dominated by strong water lattice interactions. For the protonated and unprotonated edges no structure that matches hexagonal ice is observed. For the Al-surface some of the water molecules formed hexagonal rings. However, the a o lattice parameter for these rings is significantly different from the corresponding constant for hexagonal ice ( Ih). A misfit strain of 14.0% is calculated between the hexagonal pattern of water adsorbed on the Al-surface and the basal plane of ice Ih. Hence, the ring structures that form on the Al-surface are not expected to be good building-blocks for ice nucleation due to the large misfit strain.

49 CFR Appendix D to Part 192 - Criteria for Cathodic Protection and Determination of Measurements

Code of Federal Regulations, 2012 CFR

2012-10-01

... I. Criteria for cathodic protection— A. Steel, cast iron, and ductile iron structures. (1) A... accordance with sections II and IV of this appendix. This criterion of voltage shift applies to structures... into the structure surface as measured by an earth current technique applied at predetermined current...

49 CFR Appendix D to Part 192 - Criteria for Cathodic Protection and Determination of Measurements

Code of Federal Regulations, 2011 CFR

2011-10-01

... I. Criteria for cathodic protection— A. Steel, cast iron, and ductile iron structures. (1) A... accordance with sections II and IV of this appendix. This criterion of voltage shift applies to structures... into the structure surface as measured by an earth current technique applied at predetermined current...

49 CFR Appendix D to Part 192 - Criteria for Cathodic Protection and Determination of Measurements

Code of Federal Regulations, 2014 CFR

2014-10-01

... I. Criteria for cathodic protection— A. Steel, cast iron, and ductile iron structures. (1) A... accordance with sections II and IV of this appendix. This criterion of voltage shift applies to structures... into the structure surface as measured by an earth current technique applied at predetermined current...

49 CFR Appendix D to Part 192 - Criteria for Cathodic Protection and Determination of Measurements

Code of Federal Regulations, 2013 CFR

2013-10-01

... I. Criteria for cathodic protection— A. Steel, cast iron, and ductile iron structures. (1) A... accordance with sections II and IV of this appendix. This criterion of voltage shift applies to structures... into the structure surface as measured by an earth current technique applied at predetermined current...

Wave tilt sounding of multilayered structures. [for probing of stratified planetary surface electrical properties and thickness

NASA Technical Reports Server (NTRS)

Warne, L.; Jaggard, D. L.; Elachi, C.

1979-01-01

The relationship between the wave tilt and the electrical parameters of a multilayered structure is investigated. Particular emphasis is placed on the inverse problem associated with the sounding planetary surfaces. An inversion technique, based on multifrequency wave tilt, is proposed and demonstrated with several computer models. It is determined that there is close agreement between the electrical parameters used in the models and those in the inversion values.

Fabrication of p-n heterostructure ZnO/Si moth-eye structures: Antireflection, enhanced charge separation and photocatalytic properties

NASA Astrophysics Data System (ADS)

Zeng, Yu; Chen, XiFang; Yi, Zao; Yi, Yougen; Xu, Xibin

2018-05-01

The pyramidal silicon substrate is formed by wet etching, then ZnO nanorods are grown on the surface of the pyramidal microstructure by a hydrothermal method to form a moth-eye composite heterostructure. The composite heterostructure of this material determines its excellent anti-reflection properties and ability to absorb light from all angles. In addition, due to the effective heterojunction binding area, the composite micro/nano structure has excellent photoelectric conversion performance. Its surface structure and the large specific surface area gives the material super hydrophilicity, excellent gas sensing characteristic, and photocatalytic properties. Based on the above characteristics, the micro/nano heterostructure can be used in solar cells, sensors, light-emitting devices, and photocatalytic fields.

Acemetacin cocrystal structures by powder X-ray diffraction.

PubMed

Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini

2017-05-01

Cocrystals of acemetacin drug (ACM) with nicotinamide (NAM), p -aminobenzoic acid (PABA), valerolactam (VLM) and 2-pyridone (2HP) were prepared by melt crystallization and their X-ray crystal structures determined by high-resolution powder X-ray diffraction. The powerful technique of structure determination from powder data (SDPD) provided details of molecular packing and hydrogen bonding in pharmaceutical cocrystals of acemetacin. ACM-NAM occurs in anhydrate and hydrate forms, whereas the other structures crystallized in a single crystalline form. The carboxylic acid group of ACM forms theacid-amide dimer three-point synthon R 3 2 (9) R 2 2 (8) R 3 2 (9) with three different syn amides (VLM, 2HP and caprolactam). The conformations of the ACM molecule observed in the crystal structures differ mainly in the mutual orientation of chlorobenzene fragment and the neighboring methyl group, being anti (type I) or syn (type II). ACM hydrate, ACM-NAM, ACM-NAM-hydrate and the piperazine salt of ACM exhibit the type I conformation, whereas ACM polymorphs and other cocrystals adopt the ACM type II conformation. Hydrogen-bond interactions in all the crystal structures were quantified by calculating their molecular electrostatic potential (MEP) surfaces. Hirshfeld surface analysis of the cocrystal surfaces shows that about 50% of the contribution is due to a combination of strong and weak O⋯H, N⋯H, Cl⋯H and C⋯H interactions. The physicochemical properties of these cocrystals are under study.

Acemetacin cocrystal structures by powder X-ray diffraction

PubMed Central

Bolla, Geetha

2017-01-01

Cocrystals of acemetacin drug (ACM) with nicotinamide (NAM), p-aminobenzoic acid (PABA), valerolactam (VLM) and 2-pyridone (2HP) were prepared by melt crystallization and their X-ray crystal structures determined by high-resolution powder X-ray diffraction. The powerful technique of structure determination from powder data (SDPD) provided details of molecular packing and hydrogen bonding in pharmaceutical cocrystals of acemetacin. ACM–NAM occurs in anhydrate and hydrate forms, whereas the other structures crystallized in a single crystalline form. The carboxylic acid group of ACM forms theacid–amide dimer three-point synthon R 3 2(9)R 2 2(8)R 3 2(9) with three different syn amides (VLM, 2HP and caprolactam). The conformations of the ACM molecule observed in the crystal structures differ mainly in the mutual orientation of chlorobenzene fragment and the neighboring methyl group, being anti (type I) or syn (type II). ACM hydrate, ACM—NAM, ACM–NAM-hydrate and the piperazine salt of ACM exhibit the type I conformation, whereas ACM polymorphs and other cocrystals adopt the ACM type II conformation. Hydrogen-bond interactions in all the crystal structures were quantified by calculating their molecular electrostatic potential (MEP) surfaces. Hirshfeld surface analysis of the cocrystal surfaces shows that about 50% of the contribution is due to a combination of strong and weak O⋯H, N⋯H, Cl⋯H and C⋯H interactions. The physicochemical properties of these cocrystals are under study. PMID:28512568

Surface chemistry of gold nanorods: origin of cell membrane damage and cytotoxicity

NASA Astrophysics Data System (ADS)

Wang, Liming; Jiang, Xiumei; Ji, Yinglu; Bai, Ru; Zhao, Yuliang; Wu, Xiaochun; Chen, Chunying

2013-08-01

We investigated how surface chemistry influences the interaction between gold nanorods (AuNRs) and cell membranes and the subsequent cytotoxicity arising from them in a serum-free cell culture system. Our results showed that the AuNRs coated with cetyl trimethylammonium bromide (CTAB) molecules can generate defects in the cell membrane and induce cell death, mainly due to the unique bilayer structure of CTAB molecules on the surface of the rods rather than their charge. Compared to CTAB-capped nanorods, positively charged polyelectrolyte-coated, i.e. poly(diallyldimethyl ammonium chloride) (PDDAC), AuNRs show improved biocompatibility towards cells. Thus, the present results indicate that the nature of surface molecules, especially their packing structures on the surface of AuNRs rather than surface charge, play a more crucial role in determining cytotoxicity. These findings about interfacial interactions could also explain the effects of internalized AuNRs on the structures or functions of organelles. This study will help understanding of the toxic nature of AuNRs and guide rational design of the surface chemistry of AuNRs for good biocompatibility in pharmaceutical therapy.

Atomic structure and dynamics properties of Cu50Zr50 films

NASA Astrophysics Data System (ADS)

Chen, Heng; Qu, Bingyan; Li, Dongdong; Zhou, Rulong; Zhang, Bo

2018-01-01

In this paper, the structural and dynamic properties of Cu50Zr50 films are investigated by molecular dynamics simulations. Our results show that the dynamics of the surface atoms are much faster than those of the bulk. Especially, the diffusion coefficient of the surface atoms is about forty times larger than that of the bulk at 600 K, which qualitatively agrees with the experimental results. Meanwhile, we find that the population of the icosahedral (-like) clusters in the surface region is obviously higher than that of the bulk, which prevents the surface from crystallization. A new method to determine the string-like collective atomic motion is introduced in the paper, and it suggests a possible connection between the glass formation ability and collective atomic motion. By using the method, the effects of surface on collective motion are illustrated. Our results show that the string-like collective atomic motion of surface atoms is weakened while that of the interior atoms is strengthened. The studies clearly explain the effects of surface on the structural and dynamic properties of Cu50Zr50 films from the atomic scale.

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

Restricted mobility of side chains on concave surfaces of solenoid proteins may impart heightened potential for intermolecular interactions.

PubMed

Ramya, L; Gautham, N; Chaloin, Laurent; Kajava, Andrey V

2015-09-01

Significant progress has been made in the determination of the protein structures with their number today passing over a hundred thousand structures. The next challenge is the understanding and prediction of protein-protein and protein-ligand interactions. In this work we address this problem by analyzing curved solenoid proteins. Many of these proteins are considered as "hub molecules" for their high potential to interact with many different molecules and to be a scaffold for multisubunit protein machineries. Our analysis of these structures through molecular dynamics simulations reveals that the mobility of the side-chains on the concave surfaces of the solenoids is lower than on the convex ones. This result provides an explanation to the observed preferential binding of the ligands, including small and flexible ligands, to the concave surface of the curved solenoid proteins. The relationship between the landscapes and dynamic properties of the protein surfaces can be further generalized to the other types of protein structures and eventually used in the computer algorithms, allowing prediction of protein-ligand interactions by analysis of protein surfaces. © 2015 Wiley Periodicals, Inc.

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

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.

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.

Commensurability and transformations of adsorbed phases on a heterogeneous solid with periodic distribution of surface energy

NASA Astrophysics Data System (ADS)

Cortés, Joaquin; Valencia, Eliana

1997-07-01

Monte Carlo experiments are used to investigate the adsorption of argon on a heterogeneous solid with a periodic distribution of surface energy. A study is made of the relation between the adsorbate molecule's diameter and the distance between the sites of maximum surface energy on the critical temperature, the observed phase changes, and the commensurability of the surface phase structure determined in the simulation.

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

Mycorrhizas and soil ecosystem function of co-existing woody vegetation islands at the alpine tree line.

PubMed

Wang, Lixia; Otgonsuren, Burenjargal; Godbold, Douglas L

2017-01-01

Picea abies , Pinus mugo and Rhododendron ferrugineum co-exist at the alpine tree line, and can have different mycorrhizal communities. The activity and diversity of mycorrhizal fungi are considered to be important factors in regulation of soil function. At a tree line site and a lower elevation site in the Austrian Alps, the community structure of ectomycorrhiza on Picea abies and Pinus mugo was determined. The activity of surface enzymes was determined on ectomycorrhizal and ericoid mycorrhizal roots. In soils, the activity of a range of enzymes, nitrogen (N) mineralization and biomass decomposition were determined. The community structure of the ectomycorrhizal community of Picea abies and Pinus mugo differed strongly, but the average activity of surface enzymes of the ectomycorrhizal communities was similar. A lower root surface enzyme activity was determined on Rhododendron ferrugineum . Soil N-mineralization under Rhododendron ferrugineum was significantly lower than under Picea abies and Pinus mugo . In soil, the activity of a range of enzymes did not differ at the tree line but differed between the tree line and the lower elevation sites. The different ectomycorrhizal communities on Picea abies and Pinus mugo and ericoid mycorrhizas on Rhododendron ferrugineum support similar ecosystem functions in soil.

Thickness determination of polymeric multilayer surface protection systems for concrete by means of pulse thermography

NASA Astrophysics Data System (ADS)

Altenburg, S. J.; Krankenhagen, R.; Bavendiek, F.

2017-02-01

For thickness determination of polymer based surface protection systems for concrete surfaces, so far only destructive measurement techniques are available. Pulse thermography appears to be well suited for non-destructive thickness evaluation in these systems. Here, we present first results of the development of a respective measurement and analysis procedure. Since surface protection systems consist of a number of layers, a model for the calculation of the surface temperature of a multi-layer structure on a semi-infinite (concrete) substrate in pulse thermography setup was developed. It considers semitransparency of the upmost layer and thermal losses at the surface. It also supports the use of an arbitrary temporal shape of the heating pulse to properly describe the measurement conditions for different heat sources. Simulations for one and three layers on the substrate are presented and first results from fitting the model to experimental data for thickness determination and verification of the model are presented.

Navier-Stokes structure of merged layer flow on the spherical nose of a space vehicle

NASA Technical Reports Server (NTRS)

Jain, A. C.; Woods, G. H.

1988-01-01

Hypersonic merged layer flow on the forepart of a spherical surface of a space vehicle has been investigated on the basis of the full steady-state Navier-Stokes equations using slip and temperature jump boundary conditions at the surface and free-stream conditions far from the surface. The shockwave-like structure was determined as part of the computations. Using an equivalent body concept, computations were carried out under conditions that the Aeroassist Flight Experiment (AFE) Vehicle would encounter at 15 and 20 seconds in its flight path. Emphasis was placed on understanding the basic nature of the flow structure under low density conditions. Particular attention was paid to the understanding of the structure of the outer shockwave-like region as the fluid expands around the sphere. Plots were drawn for flow profiles and surface characteristics to understand the role of dissipation processes in the merged layer of the spherical nose of the vehicle.

Structure of the SnO2(110 ) -(4 ×1 ) Surface

NASA Astrophysics Data System (ADS)

Merte, Lindsay R.; Jørgensen, Mathias S.; Pussi, Katariina; Gustafson, Johan; Shipilin, Mikhail; Schaefer, Andreas; Zhang, Chu; Rawle, Jonathan; Nicklin, Chris; Thornton, Geoff; Lindsay, Robert; Hammer, Bjørk; Lundgren, Edvin

2017-09-01

Using surface x-ray diffraction (SXRD), quantitative low-energy electron diffraction (LEED), and density-functional theory (DFT) calculations, we have determined the structure of the (4 ×1 ) reconstruction formed by sputtering and annealing of the SnO2(110 ) surface. We find that the reconstruction consists of an ordered arrangement of Sn3O3 clusters bound atop the bulk-terminated SnO2(110 ) surface. The model was found by application of a DFT-based evolutionary algorithm with surface compositions based on SXRD, and shows excellent agreement with LEED and with previously published scanning tunneling microscopy measurements. The model proposed previously consisting of in-plane oxygen vacancies is thus shown to be incorrect, and our result suggests instead that Sn(II) species in interstitial positions are the more relevant features of reduced SnO2(110 ) surfaces.

Investigation of phononic crystals for dispersive surface acoustic wave ozone sensors

NASA Astrophysics Data System (ADS)

Westafer, Ryan S.

The object of this research was to investigate dispersion in surface phononic crystals (PnCs) for application to a newly developed passive surface acoustic wave (SAW) ozone sensor. Frequency band gaps and slow sound already have been reported for PnC lattice structures. Such engineered structures are often advertised to reduce loss, increase sensitivity, and reduce device size. However, these advances have not yet been realized in the context of surface acoustic wave sensors. In early work, we computed SAW dispersion in patterned surface structures and we confirmed that our finite element computations of SAW dispersion in thin films and in one dimensional surface PnC structures agree with experimental results obtained by laser probe techniques. We analyzed the computations to guide device design in terms of sensitivity and joint spectral operating point. Next we conducted simulations and experiments to determine sensitivity and limit of detection for more conventional dispersive SAW devices and PnC sensors. Finally, we conducted extensive ozone detection trials on passive reflection mode SAW devices, using distinct components of the time dispersed response to compensate for the effect of temperature. The experimental work revealed that the devices may be used for dosimetry applications over periods of several days.

Electronic structure of hydrogenated diamond: Microscopical insight into surface conductivity

NASA Astrophysics Data System (ADS)

Iacobucci, S.; Alippi, Paola; Calvani, P.; Girolami, M.; Offi, F.; Petaccia, L.; Trucchi, D. M.

2016-07-01

We have correlated the surface conductivity of hydrogen-terminated diamond to the electronic structure in the Fermi region. Significant density of electronic states (DOS) in proximity of the Fermi edge has been measured by photoelectron spectroscopy (PES) on surfaces exposed to air, corresponding to a p -type electric conductive regime, while upon annealing a depletion of the DOS has been achieved, resembling the diamond insulating state. The surface and subsurface electronic structure has been determined, exploiting the different probing depths of PES applied in a photon energy range between 7 and 31 eV. Ab initio density functional calculations including surface charge depletion and band-bending effects favorably compare with electronic states measured by angular-resolved photoelectron spectroscopy. Such states are organized in the energy-momentum space in a twofold structure: one, bulk-derived, band disperses in the Γ -X direction with an average hole effective mass of (0.43 ±0.02 ) m0 , where m0 is the bare electron mass; a second flatter band, with an effective mass of (2.2 ±0.9 ) m0 , proves that a hole gas confined in the topmost layers is responsible for the conductivity of the (2 ×1 ) hydrogen-terminated diamond (100 ) surface.

Method of Electrolyte-Plasma Surface Hardening of 65G and 20GL Low-Alloy Steels Samples

NASA Astrophysics Data System (ADS)

Rakhadilov, Bauyrzhan; Zhurerova, Laila; Pavlov, Alexander

2016-08-01

This work is devoted to formation of modified surface layers in 65G and 20GL steels which using for the manufacture of railway transport parts, as well as the study of influence of the parametersof electrolyte-plasma surface hardening methodon the changes in structural-phase states, improving of wear-resistance. The process of electrolyte-plasma surface hardening of 65G and 20GL steels samples conducted in the electrolyte from water solution of 20% sodium carbonate, in the mode ~850°C - 2 seconds, ∼⃒1200°C - 3 seconds. It is established that in the initial state 20GL steel has ferrite-pearlite structure, and the 60G steel consists of pearlite and cement structure. After application of electrolyte-plasma surface hardening is observed the formation of carbides particles and martensite phase components in the structure of 20GL and 60G steels. It is determined that after electrolyte-plasma surface hardening with heating time - 2 seconds, the abrasive wear-resistance of 65G and 20GL steels increased to 1.3 times and 1.2 times, respectively, and the microhardness is increased to 1.6 times and 1.3 times, respectively.

Biophysical model of bacterial cell interactions with nanopatterned cicada wing surfaces.

PubMed

Pogodin, Sergey; Hasan, Jafar; Baulin, Vladimir A; Webb, Hayden K; Truong, Vi Khanh; Phong Nguyen, The Hong; Boshkovikj, Veselin; Fluke, Christopher J; Watson, Gregory S; Watson, Jolanta A; Crawford, Russell J; Ivanova, Elena P

2013-02-19

The nanopattern on the surface of Clanger cicada (Psaltoda claripennis) wings represents the first example of a new class of biomaterials that can kill bacteria on contact based solely on their physical surface structure. The wings provide a model for the development of novel functional surfaces that possess an increased resistance to bacterial contamination and infection. We propose a biophysical model of the interactions between bacterial cells and cicada wing surface structures, and show that mechanical properties, in particular cell rigidity, are key factors in determining bacterial resistance/sensitivity to the bactericidal nature of the wing surface. We confirmed this experimentally by decreasing the rigidity of surface-resistant strains through microwave irradiation of the cells, which renders them susceptible to the wing effects. Our findings demonstrate the potential benefits of incorporating cicada wing nanopatterns into the design of antibacterial nanomaterials. Copyright © 2013 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Tomographic reconstruction of layered tissue structures

NASA Astrophysics Data System (ADS)

Hielscher, Andreas H.; Azeez-Jan, Mohideen; Bartel, Sebastian

2001-11-01

In recent years the interest in the determination of optical properties of layered tissue structure has resurfaced. Applications include, for example, studies on layered skin tissue and underlying muscles, imaging of the brain underneath layers of skin, skull, and meninges, and imaging of the fetal head in utero beneath the layered structures of the maternal abdomen. In this work we approach the problem of layered structures in the framework of model-based iterative image reconstruction schemes. These schemes are currently developed to determine the optical properties inside tissue from measurement on the surface. If applied to layered structure these techniques yield substantial improvements over currently available semi-analytical approaches.

Evaluation of mechanical properties in metal wire mesh supported selective catalytic reduction (SCR) catalyst structures

NASA Astrophysics Data System (ADS)

Rajath, S.; Siddaraju, C.; Nandakishora, Y.; Roy, Sukumar

2018-04-01

The objective of this research is to evaluate certain specific mechanical properties of certain stainless steel wire mesh supported Selective catalytic reduction catalysts structures wherein the physical properties of the metal wire mesh and also its surface treatments played vital role thereby influencing the mechanical properties. As the adhesion between the stainless steel wire mesh and the catalyst material determines the bond strength and the erosion resistance of catalyst structures, surface modifications of the metal- wire mesh structure in order to facilitate the interface bonding is therefore very important to realize enhanced level of mechanical properties. One way to enhance such adhesion properties, the stainless steel wire mesh is treated with the various acids, i.e., chromic acid, phosphoric acid including certain mineral acids and combination of all those in various molar ratios that could generate surface active groups on metal surface that promotes good interface structure between the metal- wire mesh and metal oxide-based catalyst material and then the stainless steel wire mesh is dipped in the glass powder slurry containing some amount of organic binder. As a result of which the said catalyst material adheres to the metal-wire mesh surface more effectively that improves the erosion profile of supported catalysts structure including bond strength.

Lunar Structure from Coda Wave Interferometry

NASA Astrophysics Data System (ADS)

Nunn, Ceri; Igel, Heiner

2017-04-01

As part of the Apollo lunar missions, four seismometers were deployed on the near-side of the Moon between 1969 and 1972, and operated continuously until 1977. There are many difficulties associated with determining lunar structure from these records. As a result, many properties of the moon, such as the thickness, density and porosity of the crust are poorly constrained. This hampers our ability to determine the structure, geochemical composition of the moon, its evolution, and ultimately the evolution of the solar system. We explore the use of coda wave interferometry to reconstruct the near surface structure within the strongly scattering lunar crust.

Atomic and electronic structures of Si(1 1 1)-(√3 x √3)R30°-Au and (6 × 6)-Au surfaces.

PubMed

Patterson, C H

2015-12-02

Si(1 1 1)-Au surfaces with around one monolayer of Au exhibit many ordered structures and structures containing disordered domain walls. Hybrid density functional theory (DFT) calculations presented here reveal the origin of these complex structures and tendency to form domain walls. The conjugate honeycomb chain trimer (CHCT) structure of the [Formula: see text]-Au phase contains Si atoms with non-bonding surface states which can bind Au atoms in pairs in interstices of the CHCT structure and make this surface metallic. Si adatoms adsorbed on the [Formula: see text]-Au surface induce a gapped surface through interaction with the non-bonding states. Adsorption of extra Au atoms in interstitial sites of the [Formula: see text]-Au surface is stabilized by interaction with the non-bonding orbitals and leads to higher coverage ordered structures including the [Formula: see text]-Au phase. Extra Au atoms bound in interstitial sites of the [Formula: see text]-Au surface result in top layer Si atoms with an SiAu4 butterfly wing configuration. The structure of a [Formula: see text]-Au phase, whose in-plane top atomic layer positions were previously determined by an electron holography technique (Grozea et al 1998 Surf. Sci. 418 32), is calculated using total energy minimization. The Patterson function for this structure is calculated and is in good agreement with data from an in-plane x-ray diffraction study (Dornisch et al 1991 Phys. Rev. B 44 11221). Filled and empty state scanning tunneling microscopy (STM) images are calculated for domain walls and the [Formula: see text]-Au structure. The [Formula: see text]-Au phase is 2D chiral and this is evident in computed and actual STM images. [Formula: see text]-Au and domain wall structures contain the SiAu4 motif with a butterfly wing shape. Chemical bonding within the Si-Au top layers of the [Formula: see text]-Au and [Formula: see text]-Au surfaces is analyzed and an explanation for the SiAu4 motif structure is given.

3D thermography for improving temperature measurements in thermal vacuum testing

NASA Astrophysics Data System (ADS)

Robinson, D. W.; Simpson, R.; Parian, J. A.; Cozzani, A.; Casarosa, G.; Sablerolle, S.; Ertel, H.

2017-09-01

The application of thermography to thermal vacuum (TV) testing of spacecrafts is becoming a vital additional tool in the mapping of structures during thermal cycles and thermal balance (TB) testing. Many of the customers at the European Space Agency (ESA) test centre, European Space Research and Technology Centre (ESTEC), The Netherlands, now make use of a thermal camera during TB-TV campaigns. This complements the use of embedded thermocouples on the structure, providing the prospect of monitoring temperatures at high resolution and high frequency. For simple flat structures with a well-defined emissivity, it is possible to determine the surface temperatures with reasonable confidence. However, for most real spacecraft and sub-systems, the complexity of the structure's shape and its test environment creates inter-reflections from external structures. This and the additional complication of angular and spectral variations of the spacecraft surface emissivity make the interpretation of the radiation detected by a thermal camera more difficult in terms of determining a validated temperature with high confidence and well-defined uncertainty. One solution to this problem is: to map the geometry of the test specimen and thermal test environment; to model the surface temperatures and emissivity variations of the structures and materials; and to use this model to correct the apparent temperatures recorded by the thermal camera. This approach has been used by a team from NPL (National Physical Laboratory), Psi-tran, and PhotoCore, working with ESA, to develop a 3D thermography system to provide a means to validate thermal camera temperatures, based on a combination of thermal imaging photogrammetry and ray-tracing scene modeling. The system has been tested at ESTEC in ambient conditions with a dummy spacecraft structure containing a representative set of surface temperatures, shapes, and spacecraft materials, and with hot external sources and a high power lamp as a sun simulator. The results are presented here with estimated temperature measurement uncertainties and defined confidence levels according to the internationally accepted Guide to Uncertainty of Measurement as used in the IEC/ISO17025 test and measurement standard. This work is understood to represent the first application of well-understood thermal imaging theory, commercial photogrammetry software, and open-source ray-tracing software (adapted to realize the Planck function for thermal wavebands and target emission), and to produce from these elements a complete system for determining true surface temperatures for complex spacecraft-testing applications.

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.

Analytical and Photogrammetric Characterization of a Planar Tetrahedral Truss

NASA Technical Reports Server (NTRS)

Wu, K. Chauncey; Adams, Richard R.; Rhodes, Marvin D.

1990-01-01

Future space science missions are likely to require near-optical quality reflectors which are supported by a stiff truss structure. This support truss should conform closely with its intended shape to minimize its contribution to the overall surface error of the reflector. The current investigation was conducted to evaluate the planar surface accuracy of a regular tetrahedral truss structure by comparing the results of predicted and measured node locations. The truss is a 2-ring hexagonal structure composed of 102 equal-length truss members. Each truss member is nominally 2 meters in length between node centers and is comprised of a graphite/epoxy tube with aluminum nodes and joints. The axial stiffness and the length variation of the truss components were determined experimentally and incorporated into a static finite element analysis of the truss. From this analysis, the root mean square (RMS) surface error of the truss was predicted to be 0.11 mm (0004 in). Photogrammetry tests were performed on the assembled truss to measure the normal displacements of the upper surface nodes and to determine if the truss would maintain its intended shape when subjected to repeated assembly. Considering the variation in the truss component lengths, the measures rms error of 0.14 mm (0.006 in) in the assembled truss is relatively small. The test results also indicate that a repeatable truss surface is achievable. Several potential sources of error were identified and discussed.

Surfactant antimony enhanced indium incorporation on InGaN (000 1 bar) surface: A DFT study

NASA Astrophysics Data System (ADS)

Zhang, Yiou; Zhu, Junyi

2016-03-01

InGaN is an ideal alloy system for optoelectronic devices due its tunable band gap. Yet high-quality InGaN requires high In concentration, which is a challenging issue that limits its use in green-light LEDs and other devices. In this paper, we investigated the surfactant effect of Sb on the In incorporation on InGaN (000 1 bar) surface via first-principles approaches. Surface phase diagram was also constructed to determine surface structures under different growth conditions. By analyzing surface stress under different structures, we found that Sb adatom can induce tensile sites in the cation layer, enhancing the In incorporation. These findings may provide fundamental understandings and guidelines for the growth of InGaN with high In concentration.

Spectroscopic analyses of Fe and water in clays: A Martian surface weathering study

NASA Technical Reports Server (NTRS)

Bishop, J. L.; Pieters, Carle M.; Edwards, J. O.; Coyne, L. M.; Chang, S.

1991-01-01

Martian surface morphology suggests the presence of liquid H2O on Mars in the past. Reflectance spectra of the Martian surface include features which correspond to the crystal field transitions of iron, as well as features supporting the presence of ice and minerals containing structural OH and surface water. Researchers initiated further spectroscopic studies of surface iron and water and structural OH in clays in order to determine what remotely obtained spectra can indicate about the presence of clays on Mars based on a clearer understanding of the factors influencing the spectral features. Current technology allows researchers to better correlate the low frequency fundamental stretching and bending vibrations of O-H bonds with the diagnostic near infrared overtone and combination bands used in mineral characterization and identification.

Field Evaluation Of Arsenic Speciation In Sediments At The Ground Water/Surface Water Interface

EPA Science Inventory

The speciation and mineralogy of sediments contaminated with arsenic at the ground water/surface water interface of the Ft. Devens Super Fund Site in Ft. Devens, MA were determined using X-ray absorption fine structure and X-ray diffraction spectroscopy. Speciation and mineralog...

Operando XRD studies as a tool for determination of transport parameters of mobile ions in electrode materials

NASA Astrophysics Data System (ADS)

Kondracki, Łukasz; Kulka, Andrzej; Świerczek, Konrad; Ziąbka, Magdalena; Molenda, Janina

2017-11-01

In this work a detailed operando XRD investigations of structural properties of LixMn2O4 manganese spinel are shown to be a complementary, successful method of determination of diffusion coefficient D and surface exchange coefficient k in the working electrode. Kinetics of lithium ions transport are estimated on the basis of rate of structural changes of the cathode material during a relaxation stage after a high current charge, i.e. during structural relaxation of the material. The presented approach seems to be applicable as a complementary method of determination of transport coefficients for all intercalation-type electrode materials.

Application of Powder Diffraction Methods to the Analysis of the Atomic Structure of Nanocrystals: The Concept of the Apparent Lattice Parameter (ALP)

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.; Curreri, Peter A. (Technical Monitor)

2002-01-01

The applicability of standard methods of elaboration of powder diffraction data for determination of the structure of nano-size crystallites is analysed. Based on our theoretical calculations of powder diffraction data we show, that the assumption of the infinite crystal lattice for nanocrystals smaller than 20 nm in size is not justified. Application of conventional tools developed for elaboration of powder diffraction data, like the Rietveld method, may lead to erroneous interpretation of the experimental results. An alternate evaluation of diffraction data of nanoparticles, based on the so-called 'apparent lattice parameter' (alp) is introduced. We assume a model of nanocrystal having a grain core with well-defined crystal structure, surrounded by a surface shell with the atomic structure similar to that of the core but being under a strain (compressive or tensile). The two structural components, the core and the shell, form essentially a composite crystal with interfering, inseparable diffraction properties. Because the structure of such a nanocrystal is not uniform, it defies the basic definitions of an unambiguous crystallographic phase. Consequently, a set of lattice parameters used for characterization of simple crystal phases is insufficient for a proper description of the complex structure of nanocrystals. We developed a method of evaluation of powder diffraction data of nanocrystals, which refers to a core-shell model and is based on the 'apparent lattice parameter' methodology. For a given diffraction pattem, the alp values are calculated for every individual Bragg reflection. For nanocrystals the alp values depend on the diffraction vector Q. By modeling different a0tomic structures of nanocrystals and calculating theoretically corresponding diffraction patterns using the Debye functions we showed, that alp-Q plots show characteristic shapes which can be used for evaluation of the atomic structure of the core-shell system. We show, that using a simple model of a nanocrystal with spherical shape and centro-symmetric strain at the surface shell we obtain theoretical alp-Q values which match very well the alp-Q plots determined experimentally for Sic, GaN, and diamond nanopowders. The theoretical models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the surface shell. According to our calculations, the part of the diffraction pattern measured at relatively low diffraction vectors Q (below 10/angstrom) provides information on the surface strain, whle determination of the lattice parameters in the grain core requires measurements at large Q-values (above 15 - 20/angstrom).

Investigating the wetting behavior of a surface with periodic reentrant structures using integrated microresonators

NASA Astrophysics Data System (ADS)

Klingel, S.; Oesterschulze, E.

2017-08-01

The apparent contact angle is frequently used as an indicator of the wetting state of a surface in contact with a liquid. However, the apparent contact angle is subject to hysteresis that depends furthermore strongly on both the material properties and the roughness and structure of the sample surface. In this work, we show that integrated microresonators can be exploited to determine the wetting state by measuring both the frequency shift caused by the hydrodynamic mass of the liquid and the change in the quality factor as a result of damping. For this, we integrated electrically driven hybrid bridge resonators (HBRs) into a periodically structured surface intended for wetting experiments. We could clearly differentiate between the Wenzel state and the Cassie-Baxter state because the resonant frequency and quality factor of the HBR changed by over 35% and 40%, respectively. This offers the capability to unambiguously distinguish between the different wetting states.

Surface topography acquisition method for double-sided near-right-angle structured surfaces based on dual-probe wavelength scanning interferometry.

PubMed

Zhang, Tao; Gao, Feng; Jiang, Xiangqian

2017-10-02

This paper proposes an approach to measure double-sided near-right-angle structured surfaces based on dual-probe wavelength scanning interferometry (DPWSI). The principle and mathematical model is discussed and the measurement system is calibrated with a combination of standard step-height samples for both probes vertical calibrations and a specially designed calibration artefact for building up the space coordinate relationship of the dual-probe measurement system. The topography of the specially designed artefact is acquired by combining the measurement results with white light scanning interferometer (WLSI) and scanning electron microscope (SEM) for reference. The relative location of the two probes is then determined with 3D registration algorithm. Experimental validation of the approach is provided and the results show that the method is able to measure double-sided near-right-angle structured surfaces with nanometer vertical resolution and micrometer lateral resolution.

Stable Weyl points, trivial surface states, and particle-hole compensation in WP2

NASA Astrophysics Data System (ADS)

Razzoli, E.; Zwartsenberg, B.; Michiardi, M.; Boschini, F.; Day, R. P.; Elfimov, I. S.; Denlinger, J. D.; Süss, V.; Felser, C.; Damascelli, A.

2018-05-01

A possible connection between extremely large magnetoresistance and the presence of Weyl points has garnered much attention in the study of topological semimetals. Exploration of these concepts in transition-metal diphosphides WP2 has been complicated by conflicting experimental reports. Here we combine angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations to disentangle surface and bulk contributions to the ARPES intensity, the superposition of which has plagued the determination of the band structure in WP2. Our results show that while the hole- and electronlike Fermi surface sheets originating from surface states have different areas, the bulk-band structure of WP2 is electron-hole compensated in agreement with DFT. Furthermore, the ARPES band structure is compatible with the presence of at least four temperature-independent Weyl points, confirming the topological nature of WP2 and its stability against lattice distortions.

Interface architecture determined electrocatalytic activity of Pt on vertically oriented TiO(2) nanotubes.

PubMed

Rettew, Robert E; Allam, Nageh K; Alamgir, Faisal M

2011-02-01

The surface atomic structure and chemical state of Pt is consequential in a variety of surface-intensive devices. Herein we present the direct interrelationship between the growth scheme of Pt films, the resulting atomic and electronic structure of Pt species, and the consequent activity for methanol electro-oxidation in Pt/TiO(2) nanotube hybrid electrodes. X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS) measurements were performed to relate the observed electrocatalytic activity to the oxidation state and the atomic structure of the deposited Pt species. The atomic structure as well as the oxidation state of the deposited Pt was found to depend on the pretreatment of the TiO(2) nanotube surfaces with electrodeposited Cu. Pt growth through Cu replacement increases Pt dispersion, and a separation of surface Pt atoms beyond a threshold distance from the TiO(2) substrate renders them metallic, rather than cationic. The increased dispersion and the metallic character of Pt results in strongly enhanced electrocatalytic activity toward methanol oxidation. This study points to a general phenomenon whereby the growth scheme and the substrate-to-surface-Pt distance dictates the chemical state of the surface Pt atoms, and thereby, the performance of Pt-based surface-intensive devices.

Variable-Domain Displacement Transfer Functions for Converting Surface Strains into Deflections for Structural Deformed Shape Predictions

NASA Technical Reports Server (NTRS)

Ko, William L.; Fleischer, Van Tran

2015-01-01

Variable-Domain Displacement Transfer Functions were formulated for shape predictions of complex wing structures, for which surface strain-sensing stations must be properly distributed to avoid jointed junctures, and must be increased in the high strain gradient region. Each embedded beam (depth-wise cross section of structure along a surface strain-sensing line) was discretized into small variable domains. Thus, the surface strain distribution can be described with a piecewise linear or a piecewise nonlinear function. Through discretization, the embedded beam curvature equation can be piece-wisely integrated to obtain the Variable-Domain Displacement Transfer Functions (for each embedded beam), which are expressed in terms of geometrical parameters of the embedded beam and the surface strains along the strain-sensing line. By inputting the surface strain data into the Displacement Transfer Functions, slopes and deflections along each embedded beam can be calculated for mapping out overall structural deformed shapes. A long tapered cantilever tubular beam was chosen for shape prediction analysis. The input surface strains were analytically generated from finite-element analysis. The shape prediction accuracies of the Variable- Domain Displacement Transfer Functions were then determined in light of the finite-element generated slopes and deflections, and were fofound to be comparable to the accuracies of the constant-domain Displacement Transfer Functions

Structure of D-AKAP2:PKA RI complex: Insights into AKAP specificity and selectivity

PubMed Central

Sarma, Ganapathy N.; Kinderman, Francis S.; Kim, Choel; von Daake, Sventja; Chen, Lirong; Wang, Bi-Cheng; Taylor, Susan S.

2011-01-01

Summary A-kinase anchoring proteins (AKAPs) regulate cyclic AMP-dependent protein kinase (PKA) signaling in space and time. Dual-specific AKAP 2 (D-AKAP2) binds to the dimerization/docking (D/D) domain of both RI and RII regulatory subunits of PKA with high affinity. Here, we have determined the structures of the RIα D/D domain alone and in complex with D-AKAP2. The D/D domain presents an extensive surface for binding through a well-formed N-termina helix and this surface restricts the diversity of AKAPs that can interact. The structures also underscore the importance of a redox-sensitive disulfide in affecting AKAP binding. An unexpected shift in the helical register of D-AKAP2 compared to the RIIα:D-AKAP2 complex structure makes the mode of binding to RIα novel. Finally, the comparison allows us to deduce a molecular explanation for the sequence and spatial determinants of AKAP specificity. PMID:20159461

Determination of Elevator and Rudder Hinge Forces on the Learjet Model 55 Aircraft

NASA Technical Reports Server (NTRS)

Boroughs, R. R.; Padmanabhan, V.

1983-01-01

The empennage structure on the Learjet 55 aircraft was quite similar to the empennage structure on earlier Learjet models. However, due to an important structural change in the vertical fin along with the new loads environment on the 50 series aircraft, a structural test was required on the vertical fin, but the horizontal tail was substantiated by a comparative analysis with previous tests. NASTRAN analysis was used to investigate empennage deflections, stress levels, and control surface hinge forces. The hinge force calculations were made with the control surfaces in the deflected as well as undeflected configurations. A skin panel buckling analysis was also performed, and the non-linear effects of buckling were simulated in the NASTRAN model to more accurately define internal loads and stress levels. Comparisons were then made between the Model 55 and the Model 35/36 stresses and internal forces to determine which components were qualified by previous tests. Some of the methods and techniques used in this analysis are described.

Discovery of Cellulose Surface Layer Conformation by Nonlinear Vibrational Spectroscopy

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

Zhang, Libing; Fu, Li; Wang, Hong-fei

2017-03-14

Significant questions remain with respect to the structure and polymorphs of cellulose. These include the cellulose surface layers and the bulk crystalline core as well as the conformational differences. The Total Internal Reflection Sum Frequency Generation Vibrational Spectroscopy (TIR-SFG-VS) combined with the conventional SFG-VS (non-TIR) can help to resolve these questions by selectively characterizing the molecular structures of surface layers and the crystalline core of cellulose. From the SFG spectra in the C-H and O-H regions, we found that the surface layers of Avicel are essentially amorphous; while the surface layers of Iβ cellulose are crystalline but with different structuralmore » and spectroscopic signatures than that of its crystalline core. This work demonstrates the capacity of TIR and Non-TIR SFG-VS tools in selectively studying the structures and polymorphs of cellulose. In addition, these results also suggest that the assignments of major vibrational peaks for cellulose need to be further determined.« less

Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

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

Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

A Statistical Approach for Determining Subsurface Thermal Structure from Sea Surface Temperature in the Northeast Pacific Ocean.

DTIC Science & Technology

1983-06-01

DE ERMIuIATIC1N OF SUBSUEFACZE THERMAL STRUCTURE * The study of the oceans by satellites has become a sajc: *arena for sc-intific scrutiny and...between *satellite- de ~ived sea surface temperatu-res and vsrt.-cal *temperature profiles, then the areas of acoust-ical oceanicg- raphy and naval...based on dynamical principles and will ulti-mately provide the basis for pred-icting ocear,-c processes. Emp rical mq4thods have been de -termined i n the

Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo.

PubMed

Harding, Lawrence B; Georgievskii, Yuri; Klippenstein, Stephen J

2017-06-08

Full-dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion-related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic zero-point energies. The resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower-level electronic structure methods (B3LYP and MP2).

Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

DOE PAGES

Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

2017-05-17

Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

Formation of Germa-ketenimine on the Ge(100) Surface by Adsorption of tert-Butyl Isocyanide.

PubMed

Shong, Bonggeun; Yoo, Jong Suk; Sandoval, Tania E; Bent, Stacey F

2017-06-28

Reactions of the (100) surfaces of Ge and Si with organic molecules have been generally understood within the concept of "dimers" formed by the 2 × 1 surface reconstruction. In this work, the adsorption of tert-butyl isocyanide on the Ge(100)-2 × 1 surface at large exposures is investigated under ultrahigh vacuum conditions. A combination of infrared spectroscopy, X-ray photoelectron spectroscopy, and temperature-programmed desorption experiments along with dispersion-corrected density functional theory calculations is used to determine the surface products. Upon adsorption of a dense monolayer of tert-butyl isocyanide, a product whose structure resembles a germa-ketenimine (N=C=Ge) with σ donation toward and π back-donation from the Ge(100) surface appears. Formation of this structure involves divalent-type surface Ge atoms that arise from cleavage of the Ge(100)-2 × 1 surface dimers. Our results reveal an unprecedented class of reactions of organic molecules at the Ge(100) surface.

Imaging the molecular dimensions and oligomerization of protein molecules at the solid-liquid interface by surface oriented molecular sizing (SOMS) microscopy

NASA Astrophysics Data System (ADS)

Waner, Mark Joseph

The structure and behavior of proteins at the solid/liquid interface is of great scientific interest. It has application both to fundamental biochemical understanding, as well as to biotechnological purposes. Interfaces play a critical role in many physiological processes. The mechanism of protein adsorption to surfaces is not very well understood. The current model put forth in much of the literature assumes a two step model. In the first step of this model the protein collides with the surface and adsorbs if its energy is sufficient to overcome the free energy of desorption of surface adsorbed solvent. The second step is often assumed to involve significant conformational change of the secondary and tertiary structure of the protein or enzyme, akin to denaturation. This unfolding of the protein would tend to indicate that loss of function would occur concomitantly, but studies have found very little loss in activity upon adsorption for a number of different protein systems. The recent development of the atomic force microscope (AFM) offers another tool for the examination of protein structure at liquid/solid interfaces. For atomically flat crystals the AFM has been used to determine atomic positions to <1 A resolution. In the case of samples with topographic features larger than atoms, the probe tip of the AFM 'convolutes' with the size and shape of surface features. This has hindered the use of AFM for molecular level structural determination of proteins at the liquid/solid interface. The work presented in this dissertation covers the development of the surface oriented molecular sizing (SOMS) technique which makes use of the angstrom height resolution of the AFM and a physically based mathematical framework for the analysis of the height distribution of adsorbed protein molecules. The surface adsorption and orientation (SAO) model is developed using statistical thermodynamics to model the expected height distributions for molecules adsorbed on a surface. The SOMS technique will be shown to be viable through studies of ferritin and concanavalin A (Con A) at the water/mica interface. Using this technique we are able to determine both the three-dimensional size and the oligomerization state of the adsorbed molecules. This technique will then be utilized for the examination of denaturation of Con A at the interface, by a number of mechanisms. Further, the structural and orientational changes in Con A as a function of pH will also be presented. The final chapter of this dissertation will present an extension of these studies to the deposition and structure of Con A thin films on mica.

Effects of initial surface wettability on biofilm formation and subsequent settlement of Hydroides elegans.

PubMed

Huggett, Megan J; Nedved, Brian T; Hadfield, Michael G

2009-01-01

Hydroides elegans is a major fouling organism in tropical waters around the world, including Pearl Harbor, Hawaii. To determine the importance of initial surface characteristics on biofilm community composition and subsequent colonization by larvae of H. elegans, the settlement and recruitment of larvae to biofilmed surfaces with six different initial surface wettabilities were tested in Pearl Harbor. Biofilm community composition, as determined by a combined approach of denaturing gradient gel electrophoresis and fluorescence in situ hybridization, was similar across all surfaces, regardless of initial wettability, and all surfaces had distinct temporal shifts in community structure over a 10 day period. Larvae settled and recruited in higher numbers to surfaces with medium to low wettability in both May and August, and also to slides with high wettability in August. Pearl Harbor biofilm communities developed similarly on a range of surface wettabilities, and after 10 days in Pearl Harbor all surfaces were equally attractive to larvae of Hydroides elegans, regardless of initial surface properties.

Cultural sensitivity in public health: defined and demystified.

PubMed

Resnicow, K; Baranowski, T; Ahluwalia, J S; Braithwaite, R L

1999-01-01

There is consensus that health promotion programs should be culturally sensitive (CS). Yet, despite the ubiquitous nature of CS within public health research and practice, there has been surprisingly little attention given to defining CS or delineating a framework for developing culturally sensitive programs and practitioners. This paper describes a model for understanding CS from a public health perspective; describes a process for applying this model in the development of health promotion and disease prevention interventions; and highlights research priorities. Cultural sensitivity is defined by two dimensions: surface and deep structures. Surface structure involves matching intervention materials and messages to observable, "superficial" characteristics of a target population. This may involve using people, places, language, music, food, locations, and clothing familiar to, and preferred by, the target audience. Surface structure refers to how well interventions fit within a specific culture. Deep structure involves incorporating the cultural, social, historical, environmental and psychological forces that influence the target health behavior in the proposed target population. Whereas surface structure generally increases the "receptivity" or "acceptance" of messages, deep structure conveys salience. Techniques, borrowed from social marketing and health communication theory, for developing culturally sensitive interventions are described. Research is needed to determine the effectiveness of culturally sensitive programs.

Workshop on the Martian Surface and Atmosphere Through Time

NASA Technical Reports Server (NTRS)

Haberle, Robert M. (Editor); Jakosky, Bruce M. (Editor)

1992-01-01

The purpose of the workshop was to bring together the Mars Surface and Atmosphere Through Time (MSATT) Community and interested researchers to begin to explore the interdisciplinary nature of, and to determine the relationships between, various aspects of Mars science that involve the geological and chemical evolution of its surface, the structure and dynamics of its atmosphere, interactions between the surface and atmosphere, and the present and past states of its volatile endowment and climate system.

Heat and mass transfer models to understand the drying mechanisms of a porous substrate.

PubMed

Songok, Joel; Bousfield, Douglas W; Gane, Patrick A C; Toivakka, Martti

2016-02-01

While drying of paper and paper coatings is expensive, with significant energy requirements, the rate controlling mechanisms are not currently fully understood. Two two-dimensional models are used as a first approximation to predict the heat transfer during hot air drying and to evaluate the role of various parameters on the drying rates of porous coatings. The models help determine the structural limiting factors during the drying process, while applying for the first time the recently known values of coating thermal diffusivity. The results indicate that the thermal conductivity of the coating structure is not the controlling factor, but the drying rate is rather determined by the thermal transfer process at the structure surface. This underlines the need for ensuring an efficient thermal transfer from hot air to coating surface during drying, before considering further measures to increase the thermal conductivity of porous coatings.

Direct detection of x-rays for protein crystallography employing a thick, large area CCD

DOEpatents

Atac, Muzaffer; McKay, Timothy

1999-01-01

An apparatus and method for directly determining the crystalline structure of a protein crystal. The crystal is irradiated by a finely collimated x-ray beam. The interaction of the x-ray beam with the crystal produces scattered x-rays. These scattered x-rays are detected by means of a large area, thick CCD which is capable of measuring a significant number of scattered x-rays which impact its surface. The CCD is capable of detecting the position of impact of the scattered x-ray on the surface of the CCD and the quantity of scattered x-rays which impact the same cell or pixel. This data is then processed in real-time and the processed data is outputted to produce a image of the structure of the crystal. If this crystal is a protein the molecular structure of the protein can be determined from the data received.

Bacterial Polysaccharide Co-Polymerases Share a Common Framework for Control of Polymer Length

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

Tocilj,A.; Munger, C.; Proteau, A.

2008-01-01

The chain length distribution of complex polysaccharides present on the bacterial surface is determined by polysaccharide co-polymerases (PCPs) anchored in the inner membrane. We report crystal structures of the periplasmic domains of three PCPs that impart substantially different chain length distributions to surface polysaccharides. Despite very low sequence similarities, they have a common protomer structure with a long central alpha-helix extending 100 Angstroms into the periplasm. The protomers self-assemble into bell-shaped oligomers of variable sizes, with a large internal cavity. Electron microscopy shows that one of the full-length PCPs has a similar organization as that observed in the crystal formore » its periplasmic domain alone. Functional studies suggest that the top of the PCP oligomers is an important region for determining polysaccharide modal length. These structures provide a detailed view of components of the bacterial polysaccharide assembly machinery.« less

The Pressure Distribution over the Wings and Tail Surfaces of a PW-9 Pursuit Airplane in Flight

NASA Technical Reports Server (NTRS)

Rhode, Richard

1931-01-01

This report presents the results of an investigation to determine (1) the magnitude and distribution of aerodynamic loads over the wings and tail surfaces of a pursuit-type airplane in the maneuvers likely to impose critical loads on the various subassemblies of the airplane structure. (2) To study the phenomenon of center of pressure movement and normal force coefficient variation in accelerated flight, and (3) to measure the normal accelerations at the center of gravity, wing-tip, and tail, in order to determine the nature of the inertia forces acting simultaneously with the critical aerodynamic loads. The results obtained throw light on a number of important questions involving structural design. Some of the more interesting results are discussed in some detail, but in general the report is for the purpose of making this collection of airplane-load data obtained in flight available to those interested in airplane structures.

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.

The Urban Heat Island Impact in Consideration of Spatial Pattern of Urban Landscape and Structure

NASA Astrophysics Data System (ADS)

Kim, J.; Lee, D. K.; Jeong, W.; Sung, S.; Park, J.

2015-12-01

Preceding study has established a clear relationship between land surface temperature and area of land covers. However, only few studies have specifically examined the effects of spatial patterns of land covers and urban structure. To examine how much the local climate is affected by the spatial pattern in highly urbanized city, we investigated the correlation between land surface temperature and spatial patterns of land covers. In the analysis of correlation, we categorized urban structure to four different land uses: Apartment residential area, low rise residential area, industrial area and central business district. Through this study, we aims to examine the types of residential structure and land cover pattern for reducing urban heat island and sustainable development. Based on land surface temperature, we investigated the phenomenon of urban heat island through using the data of remote sensing. This study focused on Daegu in Korea. This city, one of the hottest city in Korea has basin form. We used high-resolution land cover data and land surface temperature by using Landsat8 satellite image to examine 100 randomly selected sample sites of 884.15km2 (1)In each land use, we quantified several landscape-levels and class-level landscape metrics for the sample study sites. (2)In addition, we measured the land surface temperature in 3 year hot summer seasons (July to September). Then, we investigated the pattern of land surface temperature for each land use through Ecognition package. (3)We deducted the Pearson correlation coefficients between land surface temperature and each landscape metrics. (4)We analyzed the variance among the four land uses. (5)Using linear regression, we determined land surface temperature model for each land use. (6)Through this analysis, we aims to examine the best pattern of land cover and artificial structure for reducing urban heat island effect in highly urbanized city. The results of linear regression showed that proportional land cover of grass, tree, water and impervious surfaces well explained the temperature in apartment residential areas. In contrast, the changes in the pattern of water, grass, tree and impervious surfaces were the best to determine the temperature in low rise residential area, central business district and industrial area.

DNA conformation on surfaces measured by fluorescence self-interference.

PubMed

Moiseev, Lev; Unlü, M Selim; Swan, Anna K; Goldberg, Bennett B; Cantor, Charles R

2006-02-21

The conformation of DNA molecules tethered to the surface of a microarray may significantly affect the efficiency of hybridization. Although a number of methods have been applied to determine the structure of the DNA layer, they are not very sensitive to variations in the shape of DNA molecules. Here we describe the application of an interferometric technique called spectral self-interference fluorescence microscopy to the precise measurement of the average location of a fluorescent label in a DNA layer relative to the surface and thus determine specific information on the conformation of the surface-bound DNA molecules. Using spectral self-interference fluorescence microscopy, we have estimated the shape of coiled single-stranded DNA, the average tilt of double-stranded DNA of different lengths, and the amount of hybridization. The data provide important proofs of concept for the capabilities of novel optical surface analytical methods of the molecular disposition of DNA on surfaces. The determination of DNA conformations on surfaces and hybridization behavior provide information required to move DNA interfacial applications forward and thus impact emerging clinical and biotechnological fields.

Three-dimensional structure of an antibody-antigen complex.

PubMed

Sheriff, S; Silverton, E W; Padlan, E A; Cohen, G H; Smith-Gill, S J; Finzel, B C; Davies, D R

1987-11-01

We have determined the three-dimensional structure of two crystal forms of an antilysozyme Fab-lysozyme complex by x-ray crystallography. The epitope on lysozyme consists of three sequentially separated subsites, including one long, nearly continuous, site from Gln-41 through Tyr-53 and one from Gly-67 through Pro-70. Antibody residues interacting with lysozyme occur in each of the six complementarity-determining regions and also include one framework residue. Arg-45 and Arg-68 form a ridge on the surface of lysozyme, which binds in a groove on the antibody surface. Otherwise the surface of interaction between the two proteins is relatively flat, although it curls at the edges. The surface of interaction is approximately 26 X 19 A. No water molecules are found in the interface. The positive charge on the two arginines is complemented by the negative charge of Glu-35 and Glu-50 from the heavy chain of the antibody. The backbone structure of the antigen, lysozyme, is mostly unperturbed, although there are some changes in the epitope region, most notably Pro-70. One side chain not in the epitope, Trp-63, undergoes a rotation of approximately 180 degrees about the C beta--C gamma bond. The Fab elbow bends in the two crystal forms differ by 7 degrees.

Radiation Heat Transfer Between Diffuse-Gray Surfaces Using Higher Order Finite Elements

NASA Technical Reports Server (NTRS)

Gould, Dana C.

2000-01-01

This paper presents recent work on developing methods for analyzing radiation heat transfer between diffuse-gray surfaces using p-version finite elements. The work was motivated by a thermal analysis of a High Speed Civil Transport (HSCT) wing structure which showed the importance of radiation heat transfer throughout the structure. The analysis also showed that refining the finite element mesh to accurately capture the temperature distribution on the internal structure led to very large meshes with unacceptably long execution times. Traditional methods for calculating surface-to-surface radiation are based on assumptions that are not appropriate for p-version finite elements. Two methods for determining internal radiation heat transfer are developed for one and two-dimensional p-version finite elements. In the first method, higher-order elements are divided into a number of sub-elements. Traditional methods are used to determine radiation heat flux along each sub-element and then mapped back to the parent element. In the second method, the radiation heat transfer equations are numerically integrated over the higher-order element. Comparisons with analytical solutions show that the integration scheme is generally more accurate than the sub-element method. Comparison to results from traditional finite elements shows that significant reduction in the number of elements in the mesh is possible using higher-order (p-version) finite elements.

Analysis of the Free-Energy Surface of Proteins from Reversible Folding Simulations

PubMed Central

Allen, Lucy R.; Krivov, Sergei V.; Paci, Emanuele

2009-01-01

Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical λ-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins. PMID:19593364

Analysis of the free-energy surface of proteins from reversible folding simulations.

PubMed

Allen, Lucy R; Krivov, Sergei V; Paci, Emanuele

2009-07-01

Computer generated trajectories can, in principle, reveal the folding pathways of a protein at atomic resolution and possibly suggest general and simple rules for predicting the folded structure of a given sequence. While such reversible folding trajectories can only be determined ab initio using all-atom transferable force-fields for a few small proteins, they can be determined for a large number of proteins using coarse-grained and structure-based force-fields, in which a known folded structure is by construction the absolute energy and free-energy minimum. Here we use a model of the fast folding helical lambda-repressor protein to generate trajectories in which native and non-native states are in equilibrium and transitions are accurately sampled. Yet, representation of the free-energy surface, which underlies the thermodynamic and dynamic properties of the protein model, from such a trajectory remains a challenge. Projections over one or a small number of arbitrarily chosen progress variables often hide the most important features of such surfaces. The results unequivocally show that an unprojected representation of the free-energy surface provides important and unbiased information and allows a simple and meaningful description of many-dimensional, heterogeneous trajectories, providing new insight into the possible mechanisms of fast-folding proteins.

HiMAT structural development design methodology. [aeroelastic tailoring of the canard and wing box and distributed load tests

NASA Technical Reports Server (NTRS)

Price, M. A.

1979-01-01

In order to improve aerodynamic performance, a twist criterion was used to design the canard and wing lifting surfaces of two graphite-epoxy research aircraft. To meet that twist criterion, the lifting surfaces were tailored using graphite-epoxy tape. The outer surface of the aircraft is essentially constructed of 95 percent graphite epoxy materials. The analytical tools and methodology used to design those lifting surfaces are described. One aircraft was subjected to an 8g ground test in order to verify structural integrity and to determine how well the desired twist was achieved. Test results are presented and the reductions of both flight and ground strain test gages and their associated stresses are discussed.

Sequence-Dependent Structure/Function Relationships of Catalytic Peptide-Enabled Gold Nanoparticles Generated under Ambient Synthetic Conditions

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

Bedford, Nicholas M.; Hughes, Zak E.; Tang, Zhenghua

Peptide-enabled nanoparticle (NP) synthesis routes can create and/or assemble functional nanomaterials under environmentally friendly conditions, with properties dictated by complex interactions at the biotic/abiotic interface. Manipulation of this interface through sequence modification can provide the capability for material properties to be tailored to create enhanced materials for energy, catalysis, and sensing applications. Fully realizing the potential of these materials requires a comprehensive understanding of sequence-dependent structure/function relationships that is presently lacking. In this work, the atomic-scale structures of a series of peptide-capped Au NPs are determined using a combination of atomic pair distribution function analysis of high-energy X-ray diffraction datamore » and advanced molecular dynamics (MD) simulations. The Au NPs produced with different peptide sequences exhibit varying degrees of catalytic activity for the exemplar reaction 4-nitrophenol reduction. The experimentally derived atomic-scale NP configurations reveal sequence-dependent differences in structural order at the NP surface. Replica exchange with solute-tempering MD simulations are then used to predict the morphology of the peptide overlayer on these Au NPs and identify factors determining the structure/catalytic properties relationship. We show that the amount of exposed Au surface, the underlying surface structural disorder, and the interaction strength of the peptide with the Au surface all influence catalytic performance. A simplified computational prediction of catalytic performance is developed that can potentially serve as a screening tool for future studies. Our approach provides a platform for broadening the analysis of catalytic peptide-enabled metallic NP systems, potentially allowing for the development of rational design rules for property enhancement.« less

Modal analysis and dynamic stresses for acoustically excited shuttle insulation tiles

NASA Technical Reports Server (NTRS)

Ojalvo, I. U.; Ogilvie, P. L.

1975-01-01

Improvements and extensions to the RESIST computer program developed for determining the normalized modal stress response of shuttle insulation tiles are described. The new version of RESIST can accommodate primary structure panels with closed-cell stringers, in addition to the capability for treating open-cell stringers. In addition, the present version of RESIST numerically solves vibration problems several times faster than its predecessor. A new digital computer program, titled ARREST (Acoustic Response of Reusable Shuttle Tiles) is also described. Starting with modal information contained on output tapes from RESIST computer runs, ARREST determines RMS stresses, deflections and accelerations of shuttle panels with reusable surface insulation tiles. Both programs are applicable to stringer stiffened structural panels with or without reusable surface insulation titles.

Determining the Young's modulus of a cellular titanium implant by FEM simulation

NASA Astrophysics Data System (ADS)

Loginov, Yu. N.; Golodnov, A. I.; Stepanov, S. I.; Kovalev, E. Yu.

2017-12-01

The role of additive manufacturing is noted for the construction of titanium medical implants. The purpose of the study is to determine the Young's modulus of cellular titanium implants, which is based on calculations performed by finite element analysis. A honeycomb structure from intersecting cylinder surfaces is offered for the implant made of the Ti-6Al-4V alloy. Boundary conditions are stated for the loading of the implant structure. It is demonstrated that the Young's modulus can be reduced more than three times comparing to a solid titanium alloy. Zones of strain and stress localization located near the abutment of the cylindrical surfaces. Recommendations for the further improvement of the implant architecture are generated.

Use of principle velocity patterns in the analysis of structural acoustic optimization.

PubMed

Johnson, Wayne M; Cunefare, Kenneth A

2007-02-01

This work presents an application of principle velocity patterns in the analysis of the structural acoustic design optimization of an eight ply composite cylindrical shell. The approach consists of performing structural acoustic optimizations of a composite cylindrical shell subject to external harmonic monopole excitation. The ply angles are used as the design variables in the optimization. The results of the ply angle design variable formulation are interpreted using the singular value decomposition of the interior acoustic potential energy. The decomposition of the acoustic potential energy provides surface velocity patterns associated with lower levels of interior noise. These surface velocity patterns are shown to correspond to those from the structural acoustic optimization results. Thus, it is demonstrated that the capacity to design multi-ply composite cylinders for quiet interiors is determined by how well the cylinder be can designed to exhibit particular surface velocity patterns associated with lower noise levels.

Mechanistic aspects of protein corona formation: insulin adsorption onto gold nanoparticle surfaces

NASA Astrophysics Data System (ADS)

Grass, Stefan; Treuel, Lennart

2014-02-01

In biological fluids, an adsorption layer of proteins, a "protein corona" forms around nanoparticles (NPs) largely determining their biological identity. In many interactions with NPs proteins can undergo structural changes. Here, we study the adsorption of insulin onto gold NPs (mean hydrodynamic particle diameter 80 ± 18 nm), focusing on the structural consequences of the adsorption process for the protein. We use surface enhanced Raman scattering (SERS) spectroscopy to study changes in the protein's secondary structure as well as the impact on integrity and conformations of disulfide bonds immediately on the NP surface. A detailed comparison to SERS spectra of cysteine and cystine provides first mechanistic insights into the causes for these conformational changes. Potential biological and toxicological implications of these findings are also discussed.

Structure of the Si(111)-(5×2)-Au Surface

NASA Astrophysics Data System (ADS)

Abukawa, Tadashi; Nishigaya, Yoshiki

2013-01-01

The structure of the Si(111)-(5×2)-Au surface, one of the long-standing problems in surface science, has been solved by means of Weissenberg reflection high-energy electron diffraction. The arrangement of the Au atoms and their positions with respect to the substrate were determined from a three-dimensional Patterson function with a lateral resolution of 0.3 Å based on a large amount of diffraction data. The new structural model consists of six Au atoms in a 5×2 unit, which agrees with the recently confirmed Au coverage of 0.6 ML [I. Barke , Phys. Rev. B 79, 155301 (2009).PRBMDO1098-0121]. The model has a distinct ×2 periodicity, and includes a Au dimer. The model is also compatible with previously obtained STM images.

Experimental study of surface pattern effects on the propulsive performance and wake of a bio-inspired pitching panel

NASA Astrophysics Data System (ADS)

King, Justin; Kumar, Rajeev; Green, Melissa

2016-11-01

Force measurements and stereoscopic particle image velocimetry (PIV) were used to characterize the propulsive performance and wake structure of rigid, bio-inspired trapezoidal pitching panels. In the literature, it has been demonstrated that quantities such as thrust coefficient and propulsive efficiency are affected by changes in the surface characteristics of a pitching panel or foil. More specifically, the variation of surface pattern produces significant changes in wake structure and dynamics, especially in the distribution of vorticity in the wake. Force measurements and PIV data were collected for multiple surface patterns chosen to mimic fish surface morphology over a Strouhal number range of 0.17 to 0.56. Performance quantities are compared with the three-dimensional vortex wake structure for both the patterned and smooth panels to determine the nature and magnitude of surface pattern effects in terms of thrust produced, drag reduced, and wake vortices reshaped and reorganized. This work was supported by the Office of Naval Research under ONR Award No. N00014-14-1-0418.

Thermal stability of photovoltaic a-Si:H determined by neutron reflectometry

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

Qviller, A. J., E-mail: atlejq@ife.no; Haug, H.; You, C. C.

2014-12-08

Neutron and X-ray reflectometry were used to determine the layer structure and hydrogen content of thin films of amorphous silicon (a-Si:H) deposited onto crystalline silicon (Si) wafers for surface passivation in solar cells. The combination of these two reflectometry techniques is well suited for non-destructive probing of the structure of a-Si:H due to being able to probe buried interfaces and having sub-nanometer resolution. Neutron reflectometry is also unique in its ability to allow determination of density gradients of light elements such as hydrogen (H). The neutron scattering contrast between Si and H is strong, making it possible to determine themore » H concentration in the deposited a-Si:H. In order to correlate the surface passivation properties supplied by the a-Si:H thin films, as quantified by obtainable effective minority carrier lifetime, photoconductance measurements were also performed. It is shown that the minority carrier lifetime falls sharply when H has been desorbed from a-Si:H by annealing.« less

Antimicrobial agent-free hybrid cationic starch/sodium alginate polyelectrolyte films for food packaging materials.

PubMed

Şen, Ferhat; Uzunsoy, İrem; Baştürk, Emre; Kahraman, Memet Vezir

2017-08-15

This study aimed to develop polyelectrolyte structured antimicrobial food packaging materials that do not contain any antimicrobial agents. Cationic starch was synthesized and characterized by FT-IR spectroscopy and 1 H NMR spectroscopy. Its nitrogen content was determined by Kjeldahl method. Polyelectrolyte structured antimicrobial food packaging materials were prepared using starch, cationic starch and sodium alginate. Antimicrobial activity of materials was defined by inhibition zone method (disc diffusion method). Thermal stability of samples was evaluated by TGA and DSC. Hydrophobicity of samples was determined by contact angle measurements. Surface morphology of samples was investigated by SEM. Moreover, gel contents of samples were determined. The obtained results prove that produced food packaging materials have good thermal, antimicrobial and surface properties, and they can be used as food packaging material in many industries. Copyright © 2017 Elsevier Ltd. All rights reserved.

Nanosensors: towards morphological control of gas sensing activity. SnO2, In2O3, ZnO and WO3 case studies.

PubMed

Gurlo, Aleksander

2011-01-01

Anisotropy is a basic property of single crystals. Dissimilar facets/surfaces have different geometric and electronic structure that results in dissimilar functional properties. Several case studies unambiguously demonstrated that the gas sensing activity of metal oxides is determined by the nature of surfaces exposed to ambient gas. Accordingly, a control over crystal morphology, i.e. over the angular relationships, size and shape of faces in a crystal, is required for the development of better sensors with increased selectivity and sensitivity in the chemical determination of gases. The first step toward this nanomorphological control of the gas sensing properties is the design and synthesis of well-defined nanocrystals which are uniform in size, shape and surface structure. These materials possess the planes of the symmetrical set {hkl} and must therefore behave identically in chemical reactions and adsorption processes. Because of these characteristics, the form-controlled nanocrystals are ideal candidates for fundamental studies of mechanisms of gas sensing which should involve (i) gas sensing measurements on specific surfaces, (ii) their atomistic/quantum chemical modelling and (ii) spectroscopic information obtained on same surfaces under operation conditions of sensors.

Kinetics of the sorption of triterpene saponin by hypercrosslinked polystyrene

NASA Astrophysics Data System (ADS)

Mironenko, N. V.; Brezhneva, T. A.; Selemenev, V. F.

2013-03-01

The kinetics of sorption of triterpene saponin by the polymer sorbent NM-200 is considered. The influence of the surface activity of glycoside on the rate of formation and structure of the adsorption layer on the sorbent's surface is established. The rate-determining step of sorption is found to be diffusion into the sorbent grain. The value of the activation energy demonstrates the determining role of dispersion forces in the interaction between triterpene saponin and the polymer sorbent MN-200.

Fatigue flaw growth and NDI evaluation for preventing through cracks in spacecraft tankage structures

NASA Technical Reports Server (NTRS)

Pettit, D. E.; Hoeppner, D. W.

1972-01-01

A program was conducted to determine the fatigue-crack propagation behavior of parent and welded 2219-T87 aluminum alloy sheet under controlled cyclic stress conditions in room temperature air and 300 F air. Specimens possessing an initial surface defect of controlled dimensions were cycled under constant load amplitude until the propagating fatigue crack penetrated the back surface of the specimen. A series of precracked specimens were prepared to determine optimum penetrant, X-ray, ultrasonic, and eddy current nondestructive inspection procedures.

Method for determining the composition and orientation of III-V {001} semiconductor surfaces

NASA Astrophysics Data System (ADS)

Sung, M. M.; Kim, C.; Rabalais, J. W.

1996-09-01

A method for determining the composition and orientation of III-V {001} semiconductor surfaces is presented and applications are described. The information is obtained from the techniques of time-of-flight scattering and recoiling spectrometry (TOF-SARS), using the composition from azimuth-specific elemental accessibilities (CASEA) method, and low energy electron diffraction (LEED). The azimuth-specific elemental accessibilities (ASEA) are measured experimentally and calculated from the number of accessible atoms in the unit cell and from three-dimensional trajectory simulations using the SARIC program. The in situ analyses identify the 1st-layer elemental species and determine the orientation of the reconstructed surface symmetry elements with respect to the bulk crystallographic directions. This is demonstrated for the III-V {001} compound semiconductor surfaces of GaAs and InAs in the (4 × 2) and (4 × 2) phases and InP in the (4 × 2) phase. The analyses confirm the missing-row-dimer (MRD) structure for GaAs and InAs in which the missing row direction is parallel to the direction of the 1st-layer multimers (dimers) and the missing-row-trimer-dimer (MRTD) structure for InP in which the missing row direction is perpendicular to the direction of the 1st-layer multimers (trimers).

Surface structure determines dynamic wetting.

PubMed

Wang, Jiayu; Do-Quang, Minh; Cannon, James J; Yue, Feng; Suzuki, Yuji; Amberg, Gustav; Shiomi, Junichiro

2015-02-16

Liquid wetting of a surface is omnipresent in nature and the advance of micro-fabrication and assembly techniques in recent years offers increasing ability to control this phenomenon. Here, we identify how surface roughness influences the initial dynamic spreading of a partially wetting droplet by studying the spreading on a solid substrate patterned with microstructures just a few micrometers in size. We reveal that the roughness influence can be quantified in terms of a line friction coefficient for the energy dissipation rate at the contact line, and that this can be described in a simple formula in terms of the geometrical parameters of the roughness and the line-friction coefficient of the planar surface. We further identify a criterion to predict if the spreading will be controlled by this surface roughness or by liquid inertia. Our results point to the possibility of selectively controlling the wetting behavior by engineering the surface structure.

Surface Immobilization of Molecular Electrocatalysts for Energy Conversion

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

Bullock, R. Morris; Das, Atanu K.; Appel, Aaron M.

2017-03-22

Electrocatalysts are critically important for a secure energy future, as they facilitate the conversion between electrical energy and chemical energy. Molecular catalysts offer precise control of their structure, and the ability to modify the substituents to understand structure-reactivity relationships that are more difficult to achieve with heterogeneous catalysts. Molecular electrocatalysts can be immobilized on surfaces by covalent bonds or through non-covalent interactions. Advantages of surface immobilization include the need for less catalyst, avoidance of bimolecular decomposition pathways, and easier determination of catalyst lifetime. Copper-catalyzed click reactions are often used to form covalent bonds to surfaces, and pi-pi stacking of pyrenemore » substituents appended to the ligand of a molecular complex is a frequently used method to achieve non-covalent surface immobilization. This mini-review highlights surface confinement of molecular electrocatalysts for reduction of O2, oxidation of H2O, production of H2, and reduction of CO2.« less

First-principles study of structure, electronic properties and stability of tungsten adsorption on TiC(111) surface with disordered vacancies

NASA Astrophysics Data System (ADS)

Ilyasov, Victor V.; Pham, Khang D.; Zhdanova, Tatiana P.; Phuc, Huynh V.; Hieu, Nguyen N.; Nguyen, Chuong V.

2017-12-01

In this paper, we systematically investigate the atomic structure, electronic and thermodynamic properties of adsorbed W atoms on the polar Ti-terminated TixCy (111) surface with different configurations of adsorptions using first principle calculations. The bond length, adsorption energy, and formation energy for different reconstructions of the atomic structure of the W/TixCy (111) systems were established. The effect of the tungsten coverage on the electronic structure and the adsorption mechanism of tungsten atom on the TixCy (111) are also investigated. We also suggest the possible mechanisms of W nucleation on the TixCy (111) surface. The effective charges on W atoms and nearest-neighbor atoms in the examined reconstructions were identified. Additionally, we have established the charge transfer from titanium atom to tungsten and carbon atoms which determine by the reconstruction of the local atomic and electronic structures. Our calculations showed that the charge transfer correlates with the electronegativity of tungsten and nearest-neighbor atoms. We also determined the effective charge per atom of titanium, carbon atoms, and neighboring adsorbed tungsten atom in different binding configurations. We found that, with reduction of the lattice symmetry associated with titanium and carbon vacancies, the adsorption energy increases by 1.2 times in the binding site A of W/TixCy systems.

Modelling and interpreting biologically crusted dryland soil sub-surface structure using automated micropenetrometry

NASA Astrophysics Data System (ADS)

Hoon, Stephen R.; Felde, Vincent J. M. N. L.; Drahorad, Sylvie L.; Felix-Henningsen, Peter

2015-04-01

Soil penetrometers are used routinely to determine the shear strength of soils and deformable sediments both at the surface and throughout a depth profile in disciplines as diverse as soil science, agriculture, geoengineering and alpine avalanche-safety (e.g. Grunwald et al. 2001, Van Herwijnen et al. 2009). Generically, penetrometers comprise two principal components: An advancing probe, and a transducer; the latter to measure the pressure or force required to cause the probe to penetrate or advance through the soil or sediment. The force transducer employed to determine the pressure can range, for example, from a simple mechanical spring gauge to an automatically data-logged electronic transducer. Automated computer control of the penetrometer step size and probe advance rate enables precise measurements to be made down to a resolution of 10's of microns, (e.g. the automated electronic micropenetrometer (EMP) described by Drahorad 2012). Here we discuss the determination, modelling and interpretation of biologically crusted dryland soil sub-surface structures using automated micropenetrometry. We outline a model enabling the interpretation of depth dependent penetration resistance (PR) profiles and their spatial differentials using the model equations, σ {}(z) ={}σ c0{}+Σ 1n[σ n{}(z){}+anz + bnz2] and dσ /dz = Σ 1n[dσ n(z) /dz{} {}+{}Frn(z)] where σ c0 and σ n are the plastic deformation stresses for the surface and nth soil structure (e.g. soil crust, layer, horizon or void) respectively, and Frn(z)dz is the frictional work done per unit volume by sliding the penetrometer rod an incremental distance, dz, through the nth layer. Both σ n(z) and Frn(z) are related to soil structure. They determine the form of σ {}(z){} measured by the EMP transducer. The model enables pores (regions of zero deformation stress) to be distinguished from changes in layer structure or probe friction. We have applied this method to both artificial calibration soils in the laboratory, and in-situ field studies. In particular, we discuss the nature and detection of surface and buried (fossil) subsurface Biological Soil Crusts (BSCs), voids, macroscopic particles and compositional layers. The strength of surface BSCs and the occurrence of buried BSCs and layers has been detected at sub millimetre scales to depths of 40mm. Our measurements and field observations of PR show the importance of morphological layering to overall BSC functions (Felde et al. 2015). We also discuss the effect of penetrometer shaft and probe-tip profiles upon the theoretical and experimental curves, EMP resolution and reproducibility, demonstrating how the model enables voids, buried biological soil crusts, exotic particles, soil horizons and layers to be distinguished one from another. This represents a potentially important contribution to advancing understanding of the relationship between BSCs and dryland soil structure. References: Drahorad SL, Felix-Henningsen P. (2012) An electronic micropenetrometer (EMP) for field measurements of biological soil crust stability, J. Plant Nutr. Soil Sci., 175, 519-520 Felde V.J.M.N.L., Drahorad S.L., Felix-Henningsen P., Hoon S.R. (2015) Ongoing oversanding induces biological soil crust layering - a new approach for BSC structure elucidation determined from high resolution penetration resistance data (submitted) Grunwald, S., Rooney D.J., McSweeney K., Lowery B. (2001) Development of pedotransfer functions for a profile cone penetrometer, Geoderma, 100, 25-47 Van Herwijnen A., Bellaire S., Schweizer J. (2009) Comparison of micro-structural snowpack parameters derived from penetration resistance measurements with fracture character observations from compression tests, Cold Regions Sci. {& Technol.}, 59, 193-201

Conclusions and recommendations: Exploration of the Saturn system

NASA Technical Reports Server (NTRS)

Hunten, D. M.

1978-01-01

Saturn missions have the following principal goals, in order of importance: (1) Intensive investigation of the atmosphere of Saturn; (2) determination of regional surface chemistry and properties of the surface features of satellites and properties of ring particles; (3) intensive investigation of Titan; and (4) atmospheric dynamics and structure of Saturn satellites and Saturn rings.

Engineering Surface Energy and Nanostructure of Microporous Films for Expanded Membrane Distillation Applications.

PubMed

Boo, Chanhee; Lee, Jongho; Elimelech, Menachem

2016-08-02

We investigated the factors that determine surface omniphobicity of microporous membranes and evaluated the potential application of these membranes in desalination of low surface tension wastewaters by membrane distillation (MD). Specifically, the effects of surface morphology and surface energy on membrane surface omniphobicity were systematically investigated by evaluating wetting resistance to low surface tension liquids. Single and multilevel re-entrant structures were achieved by using cylindrical glass fibers as a membrane substrate and grafting silica nanoparticles (SiNPs) on the fibers. Surface energy of the membrane was tuned by functionalizing the fiber substrate with fluoroalkylsilane (FAS) having two different lengths of fluoroalkyl chains. Results show that surface omniphobicity of the modified fibrous membrane increased with higher level of re-entrant structure and with lower surface energy. The secondary re-entrant structure achieved by SiNP coating on the cylindrical fibers was found to play a critical role in enhancing the surface omniphobicity. Membranes coated with SiNPs and chemically modified by the FAS with a longer fluoroalkyl chain (or lower surface energy) exhibited excellent surface omniphobicity and showed wetting resistance to low surface tension liquids such as ethanol (22.1 mN m(-1)). We further evaluated performance of the membranes in desalination of saline feed solutions with varying surface tensions by membrane distillation (MD). The engineered membranes exhibited stable MD performance with low surface tension feed waters, demonstrating the potential application omniphobic membranes in desalinating complex, high salinity industrial wastewaters.

Quantum Chemical Study of Water Adsorption on the Surfaces of SrTiO3 Nanotubes.

PubMed

Bandura, Andrei V; Kuruch, Dmitry D; Evarestov, Robert A

2015-07-20

We have studied the adsorption of water molecules on the inner and outer surfaces of nanotubes generated by rolling (001) layers of SrTiO3 cubic crystals. The stability and the atomic and electronic structures of the adsorbed layers are determined by using hybrid density functional theory. The absorption energy and the preferred adsorbate structure are essentially governed by the nature of the surface of the nanotube. Dissociative adsorption prevails on the outer nanotube surfaces. The stability of the adsorbed layers on the inner surfaces is related to the possibility of the formation of hydrogen bonds between water molecules and surface oxygen atoms, and depends on the surface curvature. The presence of water molecules on the inner surface of the nanotubes leads to an increase of the electronic band gap. Externally TiO2 -terminated nanotubes could be used for the photocatalytic decomposition of water by ultraviolet radiation. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Microwave emission measurements of sea surface roughness, soil moisture, and sea ice structure

NASA Technical Reports Server (NTRS)

Gloersen, P.; Wilheit, T. T.; Schmugge, T. J.

1972-01-01

In order to demonstrate the feasibility of the microwave radiometers to be carried aboard the Nimbus 5 and 6 satellites and proposed for one of the earth observatory satellites, remote measurements of microwave radiation at wavelengths ranging from 0.8 to 21 cm have been made of a variety of the earth's surfaces from the NASA CV-990 A/C. Brightness temperatures of sea water surfaces of varying roughness, of terrain with varying soil moisture, and of sea ice of varying structure were observed. In each case, around truth information was available for correlation with the microwave brightness temperature. The utility of passive microwave radiometry in determining ocean surface wind speeds, at least for values higher than 7 meters/second has been demonstrated. In addition, it was shown that radiometric signatures can be used to determine soil moisture in unvegetated terrain to within five percentage points by weight. Finally, it was demonstrated that first year thick, multi-year, and first year thin sea ice can be distinguished by observing their differing microwave emissivities at various wavelengths.

Defects in oxide surfaces studied by atomic force and scanning tunneling microscopy

PubMed Central

König, Thomas; Simon, Georg H; Heinke, Lars; Lichtenstein, Leonid

2011-01-01

Summary Surfaces of thin oxide films were investigated by means of a dual mode NC-AFM/STM. Apart from imaging the surface termination by NC-AFM with atomic resolution, point defects in magnesium oxide on Ag(001) and line defects in aluminum oxide on NiAl(110), respectively, were thoroughly studied. The contact potential was determined by Kelvin probe force microscopy (KPFM) and the electronic structure by scanning tunneling spectroscopy (STS). On magnesium oxide, different color centers, i.e., F0, F+, F2+ and divacancies, have different effects on the contact potential. These differences enabled classification and unambiguous differentiation by KPFM. True atomic resolution shows the topography at line defects in aluminum oxide. At these domain boundaries, STS and KPFM verify F2+-like centers, which have been predicted by density functional theory calculations. Thus, by determining the contact potential and the electronic structure with a spatial resolution in the nanometer range, NC-AFM and STM can be successfully applied on thin oxide films beyond imaging the topography of the surface atoms. PMID:21977410

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.

Expression, purification, crystallization and structure determination of the N terminal domain of Fhb, a factor H binding protein from Streptococcus suis

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

Zhang, Chunmao; Yu, You; Yang, Maojun, E-mail: maojunyang@tsinghua.edu.cn

2015-10-23

Fhb is a surface virulence protein from Streptococcus suis, which could aid bacterial evasion of host innate immune defense by recruiting complement regulator factor H to inactivate C3b deposited on bacterial surface in blood. Here we successfully expressed and purified the N terminal domain of Fhb (N-Fhb) and obtained crystals of the N-Fhb by sitting-drop vapor diffusion method with a resolution of 1.50 Å. The crystals belong to space group C2 with unit cell parameters a = 127.1 Å, b = 77.3 Å, c = 131.6 Å, α = 90°, β = 115.9°, γ = 90°. The structure of N-Fhb was determined by SAD method and the core structure of N-Fhb is a β sandwich. Wemore » speculated that binding of Fhb to human factor H may be mainly mediated by surface amino acids with negative charges. - Highlights: • We expressed N-Fhb as the soluble protein in Escherichia coli. • Crystals of N-Fhb were grown by sitting drop vapor diffusion method. • Crystals of N-Fhb could diffracted to 1.5 Å. • The core structure of N-Fhb was a β sandwich. • A part of the surface of N-Fhb was rich with negative charges.« less

Conformational analysis of an acyclic tetrapeptide: ab-initio structure determination from X-ray powder diffraction, Hirshfeld surface analysis and electronic structure.

PubMed

Das, Uday; Naskar, Jishu; Mukherjee, Alok Kumar

2015-12-01

A terminally protected acyclic tetrapeptide has been synthesized, and the crystal structure of its hydrated form, Boc-Tyr-Aib-Tyr-Ile-OMe·2H2O (1), has been determined directly from powder X-ray diffraction data. The backbone conformation of tetrapeptide (1) exhibiting two consecutive β-turns is stabilized by two 4 → 1 intramolecular N-H · · · O hydrogen bonds. In the crystalline state, the tetrapeptide molecules are assembled through water-mediated O-H · · · O hydrogen bonds to form two-dimensional molecular sheets, which are further linked by intermolecular C-H · · · O hydrogen bonds into a three-dimensional supramolecular framework. The molecular electrostatic potential (MEP) surface of (1) has been used to supplement the crystallographic observations. The nature of intermolecular interactions in (1) has been analyzed quantitatively through the Hirshfeld surface and two-dimensional fingerprint plot. The DFT optimized molecular geometry of (1) agrees closely with that obtained from the X-ray structure analysis. The present structure analysis of Boc-Tyr-Aib-Tyr-Ile-OMe·2H2 O (1) represents a case where ab-initio crystal structure of an acyclic tetrapeptide with considerable molecular flexibility has been accomplished from laboratory X-ray powder diffraction data. Copyright © 2015 European Peptide Society and John Wiley & Sons, Ltd.

Structure and magnetic properties of mono- and bi-layer graphene films on ultraprecision figured 4H-SiC(0001) surfaces.

PubMed

Hattori, Azusa N; Okamoto, Takeshi; Sadakuni, Shun; Murata, Junji; Oi, Hideo; Arima, Kenta; Sano, Yasuhisa; Hattori, Ken; Daimon, Hiroshi; Endo, Katsuyoshi; Yamauchi, Kazuto

2011-04-01

Monolayer and bilayer graphene films with a few hundred nm domain size were grown on ultraprecision figured 4H-SiC(0001) on-axis and 8 degrees -off surfaces by annealing in ultra-high vacuum. Using X-ray photoelectron spectroscopy (XPS), atomic force microscopy, reflection high-energy electron diffraction, low-energy electron diffraction (LEED), Raman spectroscopy, and scanning tunneling microscopy, we investigated the structure, number of graphene layers, and chemical bonding of the graphene surfaces. Moreover, the magnetic property of the monolayer graphene was studied using in-situ surface magneto-optic Kerr effect at 40 K. LEED spots intensity distribution and XPS spectra for monolayer and bilayer graphene films could become an obvious and accurate fingerprint for the determination of graphene film thickness on SiC surface.

The influence of incommensurability on the long-range periodicity of the Pd(100)-(√{ 5 } ×√{ 5 })R27°-PdO(101)

NASA Astrophysics Data System (ADS)

Shipilin, Mikhail; Stierle, Andreas; Merte, Lindsay R.; Gustafson, Johan; Hejral, Uta; Martin, Natalia M.; Zhang, Chu; Franz, Dirk; Kilic, Volkan; Lundgren, Edvin

2017-06-01

The structural model of the (√{ 5 } ×√{ 5 })R27°-PdO(101) surface oxide grown on Pd(100) has been proposed and refined by a number of authors over more than a decade. In the current contribution we discuss the long-range periodicity of this structure arising along one of the crystallographic directions due to its incommensurability with the substrate. Analyzing the results of surface sensitive diffraction studies, we determined a slight distortion of the previously reported perfect (√{ 5 } ×√{ 5 })R27° surface oxide unit cell. Considering it, we were able to achieve both qualitatively and quantitatively better fit to the experimental diffraction data than it was possible for the perfect structure. Further, taking into account the experimentally obtained scanning tunneling microscopy data and closely examining high-resolution patterns recorded by means of high-energy surface X-ray diffraction, we developed a qualitative structural model based on a larger non-orthogonal surface unit cell to shed more light on the long-range order of the PdO(101) surface oxide. The model comprises a shift of the atoms of the PdO perpendicularly to the direction of the incommensurability to correct for it. This structural model reproduces the fine details of the high-resolution diffraction patterns and qualitatively explains the periodic stripes of structural distortion observed in the images recorded by a scanning tunneling microscope.

Velocity Structure Determination Through Seismic Waveform Modeling and Time Deviations

NASA Astrophysics Data System (ADS)

Savage, B.; Zhu, L.; Tan, Y.; Helmberger, D. V.

2001-12-01

Through the use of seismic waveforms recorded by TriNet, a dataset of earthquake focal mechanisms and deviations (time shifts) relative to a standard model facilitates the investigation of the crust and uppermost mantle of southern California. The CAP method of focal mechanism determination, in use by TriNet on a routine basis, provides time shifts for surface waves and Pnl arrivals independently relative to the reference model. These shifts serve as initial data for calibration of local and regional seismic paths. Time shifts from the CAP method are derived by splitting the Pnl section of the waveform, the first arriving Pn to just before the arrival of the S wave, from the much slower surface waves then cross-correlating the data with synthetic waveforms computed from a standard model. Surface waves interact with the entire crust, but the upper crust causes the greatest effect. Whereas, Pnl arrivals sample the deeper crust, upper mantle, and source region. This natural division separates the upper from lower crust for regional calibration and structural modeling and allows 3-D velocity maps to be created using the resulting time shifts. Further examination of Pnl and other arrivals which interact with the Moho illuminate the complex nature of this boundary. Initial attempts at using the first 10 seconds of the Pnl section to determine upper most mantle structure have proven insightful. Two large earthquakes north of southern California in Nevada and Mammoth Lakes, CA allow the creation of record sections from 200 to 600 km. As the paths swing from east to west across southern California, simple 1-D models turn into complex structure, dramatically changing the waveform character. Using finite difference models to explain the structure, we determine that a low velocity zone is present at the base of the crust and extends to 100 km in depth. Velocity variations of 5 percent of the mantle in combination with steeply sloping edges produces complex waveform variations. Characteristics of this complex propagation appear from the southern Sierra Nevada Mountains, in the west, to Death Valley in the east. The structure does not cross the Garlock fault to the south, but we are unsure of the structures northern extent.

Bacterial determinants of the social behavior of Bacillus subtilis.

PubMed

Romero, Diego

2013-09-01

Bacteria utilize sophisticated cellular machinery to sense environmental changes and coordinate the most appropriate response. Fine sensors located on cell surfaces recognize a myriad of triggers and initiate genetic cascades leading to activation or repression of certain groups of genes. Structural elements such as pilli, exopolysaccharides and flagella are also exposed at the cell surface and contribute to modulating the intimate interaction with surfaces and host cells. This review will cover the latest advances in our understanding of the biology and functionality of these bacterial determinants within the context of biofilm formation of Bacillus subtilis. Copyright © 2013 Institut Pasteur. Published by Elsevier Masson SAS. All rights reserved.

Transformations of C2-C4 alcohols on the surface of a copper catalyst

NASA Astrophysics Data System (ADS)

Magaeva, A. A.; Lyamina, G. V.; Sudakova, N. N.; Shilyaeva, L. P.; Vodyankina, O. V.

2007-10-01

The interaction of monoatomic alcohols C2-C4 with the surface of a copper catalyst preliminarily oxidized under various conditions was studied by the temperature-programmed reaction method to determine the detailed mechanism of partial oxidation. The conditions of oxygen preadsorption on the surface of copper for the preparation of the desired products were determined. The selective formation of carbonyl compounds was shown to occur at the boundary between reduced and oxidized copper surface regions. The role played by Cu2O was the deep oxidation of alcohols to CO2. Alcohols with branched hydrocarbon structures experienced parallel partial oxidation and dehydrogenation, which was related to the high stability of intermediate keto-type compounds.

Compensation of relector antenna surface distortion using an array feed

NASA Technical Reports Server (NTRS)

Cherrette, A. R.; Acosta, R. J.; Lam, P. T.; Lee, S. W.

1988-01-01

The dimensional stability of the surface of a large reflector antenna is important when high gain or low sidelobe performance is desired. If the surface is distorted due to thermal or structural reasons, antenna performance can be improved through the use of an array feed. The design of the array feed and its relation to the surface distortion are examined. The sensitivity of antenna performance to changing surface parameters for fixed feed array geometries is also studied. This allows determination of the limits of usefulness for feed array compensation.

A review of engineered zirconia surfaces in biomedical applications

PubMed Central

Yin, Ling; Nakanishi, Yoshitaka; Alao, Abdur-Rasheed; Song, Xiao-Fei; Abduo, Jaafar; Zhang, Yu

2017-01-01

Zirconia is widely used for load-bearing functional structures in medicine and dentistry. The quality of engineered zirconia surfaces determines not only the fracture and fatigue behaviour but also the low temperature degradation (ageing sensitivity), bacterial colonization and bonding strength of zirconia devices. This paper reviews the current manufacturing techniques for fabrication of zirconia surfaces in biomedical applications, particularly, in tooth and joint replacements, and influences of the zirconia surface quality on their functional behaviours. It discusses emerging manufacturing techniques and challenges for fabrication of zirconia surfaces in biomedical applications. PMID:29130030

Surface Properties and Permeability of Poly(Vinylidene Fluoride)-Clays (PVDF/Clays) Composite Membranes

NASA Astrophysics Data System (ADS)

Pramono, E.; Ahdiat, M.; Simamora, A.; Pratiwi, W.; Radiman, C. L.; Wahyuningrum, D.

2017-07-01

Surface properties are important factors that determine the performance of ultrafiltration membranes. This study aimed to investigate the effects of clay addition on the surface properties and membrane permeability of PVDF (poly-vinylidene fluoride) membranes. Three types of clay with different particle size were used in this study, namely montmorillonite-MMT, bentonite-BNT and cloisite 15A-CLS. The PVDF-clay composite membranes were prepared by phase inversion method using PEG as additive. The hydrophobicity of membrane surface was characterized by contact angle. The membrane permeability was determined by dead- end ultrafiltration with a trans-membrane pressure of 2 bars. In contact angle measurement, water contact angle of composite membranes is higher than PVDF membrane. The addition of clays decreased water flux but increased of Dextran rejection. The PVDF-BNT composite membranes reach highest Dextran rejection value of about 93%. The type and particle size of clay affected the hydrophobicity of membrane surface and determined the resulting membrane structure as well as the membrane performance.

Science and engineering of nanodiamond particle surfaces for biological applications (Review).

PubMed

Shenderova, Olga A; McGuire, Gary E

2015-09-05

Diamond has outstanding bulk properties such as super hardness, chemical inertness, biocompatibility, luminescence, to name just a few. In the nanoworld, in order to exploit these outstanding bulk properties, the surfaces of nanodiamond (ND) particles must be accordingly engineered for specific applications. Modification of functional groups on the ND's surface and the corresponding electrostatic properties determine their colloidal stability in solvents, formation of photonic crystals, controlled adsorption and release of cargo molecules, conjugation with biomolecules and polymers, and cellular uptake. The optical activity of the luminescent color centers in NDs depends on their proximity to the ND's surface and surface termination. In order to engineer the ND surface, a fundamental understanding of the specific structural features and sp(3)-sp(2) phase transformations on the surface of ND particles is required. In the case of ND particles produced by detonation of carbon containing explosives (detonation ND), it should also be taken into account that its structure depends on the synthesis parameters and subsequent processing. Thus, for development of a strategy of surface modification of detonation ND, it is imperative to know details of its production. In this review, the authors discuss ND particles structure, strategies for surface modification, electrokinetic properties of NDs in suspensions, and conclude with a brief overview of the relevant bioapplications.

Curved Displacement Transfer Functions for Geometric Nonlinear Large Deformation Structure Shape Predictions

NASA Technical Reports Server (NTRS)

Ko, William L.; Fleischer, Van Tran; Lung, Shun-Fat

2017-01-01

For shape predictions of structures under large geometrically nonlinear deformations, Curved Displacement Transfer Functions were formulated based on a curved displacement, traced by a material point from the undeformed position to deformed position. The embedded beam (depth-wise cross section of a structure along a surface strain-sensing line) was discretized into multiple small domains, with domain junctures matching the strain-sensing stations. Thus, the surface strain distribution could be described with a piecewise linear or a piecewise nonlinear function. The discretization approach enabled piecewise integrations of the embedded-beam curvature equations to yield the Curved Displacement Transfer Functions, expressed in terms of embedded beam geometrical parameters and surface strains. By entering the surface strain data into the Displacement Transfer Functions, deflections along each embedded beam can be calculated at multiple points for mapping the overall structural deformed shapes. Finite-element linear and nonlinear analyses of a tapered cantilever tubular beam were performed to generate linear and nonlinear surface strains and the associated deflections to be used for validation. The shape prediction accuracies were then determined by comparing the theoretical deflections with the finiteelement- generated deflections. The results show that the newly developed Curved Displacement Transfer Functions are very accurate for shape predictions of structures under large geometrically nonlinear deformations.

The Advanced Surface Force Fleet: A Proposal for an Alternate Surface Force Structure and Its Impact in the Asian Pacific Theater

DTIC Science & Technology

2015-12-01

B. THE PROSPECTIVE 2040 7TH FLEET FORCES Based on the current and planned naval forces allocated to 7th Fleet, it is assumed that the Navy’s 2040...approximately 15 percent of The Advanced Surface Force Fleet, or 20 ships, are allocated to 7th Fleet. Furthermore, 12 of The Advanced Surface...production, personnel support for cleanup and recovery efforts, berthing capability, and medical support.90 After determining the critical missions

The design research of the test support structure for a large-diameter main mirror

NASA Astrophysics Data System (ADS)

Shi, Jiao-hong; Luo, Shi-kui; Ren, Hai-pei; Tang, Lu; Luo, Ting-yun; Mao, Yi-feng

2018-01-01

The accuracy of the main mirror surface shape measurement on ground is vital because of the importance of the main mirror in a optical remote sensor. Generally speaking, the main effects of the mirror surface shape measurement accuracy are due to the optical measurement system and support structure. The aim of this thesis is researching the design of the mirror shape measurement support structure. The main mirror discussed in this paper equipped with 650mm diameter. The requirements of PV and RMS for surface shape are no more than 0.136λ and 0.017λ respectively while λ is determined as 632.8nm. At present, the on ground adjustment methods of camera lens are optical axis horizontal and gravity discharging. In order to make the same condition between camera lens adjustment and main mirror operating, the surface shape measurement of main mirror should keep optical axis horizontal condition for mirror either. The support structure of the mirror introduced in this paper is able to extremely reduce the surface shape distortion caused by the effects of support structure mostly. According to the simulating calculation, the variation of main mirror surface shape is no more than 0.001λ. The result is acceptable for camera adjustment. Based on the measurement support structure mentioned before, the main mirror could rotate 360-degree under the condition of optical axis horizontal; the four-direction measurement for mirror is achieved. Eliminate the effects of ground gravity for surface shape measurement data, the four-direction mirror shape error is controlled no more than 0.001λ on this support structure which calculated by simulation.

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.

Lunar Structure from Ambient Noise and Coda Wave Interferometry

NASA Astrophysics Data System (ADS)

Nunn, C.; Igel, H.

2016-12-01

As part of the Apollo lunar missions, four seismometers were deployed on the near-side of the Moon between 1969 and 1972, and operated continuously until 1977. There are many difficulties associated with determining lunar structure from these records. As a result, many properties of the moon, such as the thickness, density and porosity of the crust are poorly constrained. This hampers our ability to determine the structure, geochemical composition of the moon, its evolution, and ultimately the evolution of the solar system. We explore the use of ambient noise and coda wave interferometry to reconstruct the near surface structure within the strongly scattering lunar crust.

41 CFR 102-85.35 - What definitions apply to this part?

Code of Federal Regulations, 2010 CFR

2010-07-01

... professional techniques of planning, layout and interior design to determine the best internal location and the..., due to its layout, design, location, or other characteristics, is unlikely to be needed by another GSA... space means surface land, structures, or areas within structures designed and designated for the purpose...

Surface Surgery of the Nickel-Rich Cathode Material LiNi0.815Co0.15Al0.035O2: Toward a Complete and Ordered Surface Layered Structure and Better Electrochemical Properties.

PubMed

Tang, Zhongfeng; Bao, Junjie; Du, Qingxia; Shao, Yu; Gao, Minghao; Zou, Bangkun; Chen, Chunhua

2016-12-21

A complete and ordered layered structure on the surface of LiNi 0.815 Co 0.15 Al 0.035 O 2 (NCA) has been achieved via a facile surface-oxidation method with Na 2 S 2 O 8 . The field-emission transmission electron microscopy images clearly show that preoxidation of the hydroxide precursor can eliminate the crystal defects and convert Ni(OH) 2 into layered β-NiOOH, which leads to a highly ordered crystalline NCA, with its (006) planes perpendicular to the surface in the sintering process. X-ray photoelectron spectroscopy and Raman shift results demonstrate that the contents of Ni 2+ and Co 2+ ions are reduced with preoxidization on the surface of the hydroxide precursor. The level of Li + /Ni 2+ disordering in the modified NCA determined by the peak intensity ratio I (003) /I (104) in X-ray diffraction patterns decreases. Thanks to the complete and ordered layered structure on the surface of secondary particles, lithium ions can easily intercalate/extract in the discharging-charging process, leading to greatly improved electrochemical properties.

Surface effect investigation on multipactor in microwave components using the EM-PIC method

NASA Astrophysics Data System (ADS)

Li, Yun; Ye, Ming; He, Yong-Ning; Cui, Wan-Zhao; Wang, Dan

2017-11-01

Multipactor poses a great risk to microwave components in space and its accurate controllable suppression is still lacking. To evaluate the secondary electron emission (SEE) of arbitrary surface states on multipactor, metal samples fabricated with ideal smoothness, random roughness, and micro-structures on the surface are investigated through SEE experiments and multipactor simulations. An accurate quantitative relationship between the SEE parameters and the multipactor discharge threshold in practical components has been established through Electromagnetic Particle-In-Cell (EM-PIC) simulation. Simulation results of microwave components, including the impedance transformer and the coaxial filter, exhibit an intuitive correlation between the critical SEE parameters, varied due to different surface states, and multipactor thresholds. It is demonstrated that it is the surface micro-structures with certain depth and morphology that determine the average yield of secondaries, other than the random surface relieves. Both the random surface relieves and micro-structures have a scattering effect on SEE, and the yield is prone to be identical upon different elevation angles of incident electrons. It possesses a great potential in the optimization and improvement of suppression technology without the exhaustion of the technological parameter.

Reactive solid surface morphology variation via ionic diffusion.

PubMed

Sun, Zhenchao; Zhou, Qiang; Fan, Liang-Shih

2012-08-14

In gas-solid reactions, one of the most important factors that determine the overall reaction rate is the solid morphology, which can be characterized by a combination of smooth, convex and concave structures. Generally, the solid surface structure varies in the course of reactions, which is classically noted as being attributed to one or more of the following three mechanisms: mechanical interaction, molar volume change, and sintering. Here we show that if a gas-solid reaction involves the outward ionic diffusion of a solid-phase reactant then this outward ionic diffusion could eventually smooth the surface with an initial concave and/or convex structure. Specifically, the concave surface is filled via a larger outward diffusing surface pointing to the concave valley, whereas the height of the convex surface decreases via a lower outward diffusion flux in the vertical direction. A quantitative 2-D continuum diffusion model is established to analyze these two morphological variation processes, which shows consistent results with the experiments. This surface morphology variation by solid-phase ionic diffusion serves to provide a fourth mechanism that supplements the traditionally acknowledged solid morphology variation or, in general, porosity variation mechanisms in gas-solid reactions.

Thermal treatment induced modification of structural, surface and bulk magnetic properties of Fe61.5Co5Ni8Si13.5B9Nb3 metallic glass

NASA Astrophysics Data System (ADS)

Shah, M.; Satalkar, M.; Kane, S. N.; Ghodke, N. L.; Sinha, A. K.; Varga, L. K.; Teixeira, J. M.; Araujo, J. P.

2018-05-01

Effect of thermal annealing induced modification of structural, surface and bulk magnetic properties of Fe61.5Co5Ni8Si13.5B9Nb3 alloy is presented. The changes in properties were observed using synchrotron x-ray diffraction technique (SXRD), atomic force microscopy (AFM), magneto-optical kerr effect (MOKE) and bulk magnetic measurements. Significant variations on the both side of surface occur for the annealing temperature upto 500 °C promotes the surface crystallization. Surface roughness appears due to presence of nanocrystallization plays an important role in determining magnetic properties. Observed lower value of bulk coercivity Hc of 6.2 A/m annealed temperature at 450 °C/1 h ascribed to reduction of disorder as compared to the surface (both shiny and wheel side observed by MOKE measurement) whereas improvement of bulk saturation magnetization with annealing temperature indicates first near neighbor shell of Fe atoms are surrounded by Fe atoms. Evolution of coercivity of surface and bulk with annealing temperature has been presented in conjunction with the structural observations.

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.

Probing the atomic structure of metallic nanoclusters with the tip of a scanning tunneling microscope.

PubMed

Schouteden, Koen; Lauwaet, Koen; Janssens, Ewald; Barcaro, Giovanni; Fortunelli, Alessandro; Van Haesendonck, Chris; Lievens, Peter

2014-02-21

Preformed Co clusters with an average diameter of 2.5 nm are produced in the gas phase and are deposited under controlled ultra-high vacuum conditions onto a thin insulating NaCl film on Au(111). Relying on a combined experimental and theoretical investigation, we demonstrate visualization of the three-dimensional atomic structure of the Co clusters by high-resolution scanning tunneling microscopy (STM) using a Cl functionalized STM tip that can be obtained on the NaCl surface. More generally, use of a functionalized STM tip may allow for systematic atomic structure determination with STM of nanoparticles that are deposited on metal surfaces.

Physical and Chemical Characterization of Therapeutic Iron Containing Materials: A Study of Several Superparamagnetic Drug Formulations with the β-FeOOH or Ferrihydrite Structure

NASA Astrophysics Data System (ADS)

Funk, Felix; Long, Gary J.; Hautot, Dimitri; Büchi, Ruth; Christl, Iso; Weidler, Peter G.

2001-03-01

The effectiveness of therapeutically used iron compounds is related to their physical and chemical properties. Four different iron compounds used in oral, intravenous, and intramuscular therapy have been examined by X-ray powder diffraction, iron-57 Mössbauer spectroscopy, transmission electron microscopy, BET surface area measurement, potentiometric titration and studied through dissolution kinetics determinations using acid, reducing and chelating agents. All compounds are nanosized with particle diameters, as determined by X-ray diffraction, ranging from 1 to 4.1 nm. The superparamagnetic blocking temperatures, as determined by Mössbauer spectroscopy, indicate that the relative diameters of the aggregates range from 2.5 to 4.1 nm. Three of the iron compounds have an akaganeite-like structure, whereas one has a ferrihydrite-like structure. As powders the particles form large and dense aggregates which have a very low surface area on the order of 1 m2 g-1. There is evidence, however, that in a colloidal solution the surface area is increased by two to three orders of magnitude, presumably as a result of the break up of the aggregates. Iron release kinetics by acid, chelating and reducing agents reflect the high surface area, the size and crystallinity of the particles, and the presence of the protective carbohydrate layer coating the iron compound. Within a physiologically relevant time period, the iron release produced by acid or large chelating ligands is small. In contrast, iron is rapidly mobilized by small organic chelating agents, such as oxalate, or by chelate-forming reductants, such as thioglycolate.

Structural Analysis of MoS2 and other 2D layered materials using LEEM/LEED-I(V) and STM

NASA Astrophysics Data System (ADS)

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

Layered two-dimensional materials, such as molybdenum disulfide, MoS2, are of interest for the development of many types of novel electronic devices. To fully understand the interfaces between these new materials, the atomic reconstructions at their surfaces must be understood. Low Energy Electron Microscopy and Diffraction, LEEM/ μLEED, present a unique method for rapid material characterization in real space and reciprocal space with high resolution. Here we present a study of the surface structure of 2H-MoS2 using μLEED intensity-voltage analysis. To aid this analysis, software is under development to automate the procedure of extracting I(V) curves from LEEM and LEED data. When matched with computational modeling, this data provides information with angstrom level resolution concerning the three dimensional atomic positions. We demonstrate that the surface structure of bulk MoS2 is distinct from the bulk crystal structure and exhibits a smaller surface relaxation at 320K compared to previous results at 95K. Furthermore, suspended monolayer samples exhibit large interlayer relaxations compared to the bulk surface termination. Further techniques for refining layer thickness determination are under development.

High-order modes of spoof surface plasmonic wave transmission on thin metal film structure.

PubMed

Liu, Xiaoyong; Feng, Yijun; Zhu, Bo; Zhao, Junming; Jiang, Tian

2013-12-16

Recently, conformal surface plasmon (CSP) structure has been successfully proposed that could support spoof surface plasmon polaritons (SPPs) on corrugated metallic strip with ultrathin thickness [Proc. Natl. Acad. Sci. U.S.A. 110, 40-45 (2013)]. Such concept provides a flexible, conformal, and ultrathin wave-guiding element, very promising for application of plasmonic devices, and circuits in the frequency ranging from microwave to mid-infrared. In this work, we investigated the dispersions and field patterns of high-order modes of spoof SPPs along CSP structure of thin metal film with corrugated edge of periodic array of grooves, and carried out direct measurement on the transmission spectrum of multi-band of surface wave propagation at microwave frequency. It is found that the mode number and mode bands are mainly determined by the depth of the grooves, providing a way to control the multi-band transmission spectrum. We have also experimentally verified the high-order mode spoof SPPs propagation on curved CSP structure with acceptable bending loss. The multi-band propagation of spoof surface wave is believed to be applicable for further design of novel planar devices such as filters, resonators, and couplers, and the concept can be extended to terahertz frequency range.

Adsorption mechanisms of selenium oxyanions at the aluminum oxide/water interface

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

Peak, Derek

2008-06-09

Sorption processes at the mineral/water interface typically control the mobility and bioaccessibility of many inorganic contaminants such as oxyanions. Selenium is an important micronutrient for human and animal health, but at elevated concentrations selenium toxicity is a concern. The objective of this study was to determine the bonding mechanisms of selenate (SeO{sub 4}{sup 2-}) and selenite (SeO{sub 3}{sup 2-}) on hydrous aluminum oxide (HAO) over a wide range of reaction pH using extended X-ray absorption fine structure (EXAFS) spectroscopy. Additionally, selenate adsorption on corundum ({alpha}-Al{sub 2}O{sub 3}) was studied to determine if adsorption mechanisms change as the aluminum oxide surfacemore » structure changes. The overall findings were that selenite forms a mixture of outer-sphere and inner-sphere bidentate-binuclear (corner-sharing) surface complexes on HAO, selenate forms primarily outer-sphere surface complexes on HAO, and on corundum selenate forms outer-sphere surface complexes at pH 3.5 but inner-sphere monodentate surface complexes at pH 4.5 and above. It is possible that the lack of inner-sphere complex formation at pH 3.5 is caused by changes in the corundum surface at low pH or secondary precipitate formation. The results are consistent with a structure-based reactivity for metal oxides, wherein hydrous metal oxides form outer-sphere complexes with sulfate and selenate, but inner-sphere monodentate surface complexes are formed between sulfate and selenate and {alpha}-Me{sub 2}O{sub 3}.« less

System for tamper identification

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

Bobbitt, III, John Thomas; Weeks, George E.

2017-09-05

A system for tamper identification. A fastener has a tamper identification surface with a unique grain structure that is altered if the fastener is removed or otherwise exposed to sufficient torque. After a period of time such as e.g., shipment and/or storage of the sealed container, a determination of whether tampering has occurred can be undertaken by examining the grain structure to determine if it has changed since the fastener was used to seal the container or secure the device.

The (2×2) reconstructions on the surface of cobalt silicides: Atomic configuration at the annealed Co/Si(111) interface

NASA Astrophysics Data System (ADS)

Kotlyar, V. G.; Alekseev, A. A.; Olyanich, D. A.; Utas, T. V.; Zotov, A. V.; Saranin, A. A.

2017-08-01

We have used scanning tunneling microscopy (STM) and ab initio total-energy calculations to characterize surface and interfacial structure of Co-Si(111) system. It has been found experimentally that two different types of the (2×2) surface structures occur. The coexistence of two phases is demonstrated by the example of STM image of the surface formed at the early stages of cobalt silicide formation under moderate annealing temperatures (500 °C). The measured height difference between the adjacent (2×2) reconstructed patches equal to about 1.0 Å (as determined from the filled-state STM images). In addition, the shift of the atomic rows by half of the row spacing is observed. Two adatom models of the (2×2) surface structures are developed. According to our data, these structures are assigned to CaF2-type CoSi2 and CsCl-type CoSi with a (2×2) array of Si adatoms on their surfaces. If the latter is the case, it has а coherent double interface CoSi/CoSi2/Si(111) with a two-layer CoSi2. Both of these interfaces are characterized by the eightfold cobalt coordination and incorporate a grown-in stacking fault.

Superhydrophilic nanopillar-structured quartz surfaces for the prevention of biofilm formation in optical devices

NASA Astrophysics Data System (ADS)

Han, Soo; Ji, Seungmuk; Abdullah, Abdullah; Kim, Duckil; Lim, Hyuneui; Lee, Donghyun

2018-01-01

Bacterial biofilm formation on optical devices such as contact lenses, optical glasses, endoscopic devices, and microscopic slides and lenses are major concerns in the field of medicine and biomedical engineering. To solve these problems, here we present the first report of superhydrophilic transparent nanopillar-structured surfaces with bactericidal properties. To construct bactericidal surfaces, we imitated a topological mechanism found in nature in which nanopillar-structured surfaces cause a mechanical disruption of the outer cell membranes of bacteria, resulting in bacterial cell death. We used nanosphere lithography to fabricate nanopillars with various sharpnesses and heights on a quartz substrate. Water contact angle and light reflectance measurements revealed superhydrophilic, antifogging and antireflective properties, which are important for use in optical devices. To determine bactericidal efficiency, the fabricated surfaces were incubated and tested against two Gram-negative bacteria associated with biofilm formation and various diseases in humans, Pseudomonas aeruginosa and Escherichia coli. The highest bactericidal activity was achieved with nanopillars that measured 300 nm in height and 10 nm in apex diameter. Quartz substrates patterned with such nanopillars killed ∼38,000 P. aeruginosa and ∼27,000 E. coli cells cm-2 min-1, respectively. Thus, the newly designed nanopillar-structured bactericidal surfaces are suitable for use in the development of superhydrophilic and transparent optical devices.

Rapid and reliable protein structure determination via chemical shift threading.

PubMed

Hafsa, Noor E; Berjanskii, Mark V; Arndt, David; Wishart, David S

2018-01-01

Protein structure determination using nuclear magnetic resonance (NMR) spectroscopy can be both time-consuming and labor intensive. Here we demonstrate how chemical shift threading can permit rapid, robust, and accurate protein structure determination using only chemical shift data. Threading is a relatively old bioinformatics technique that uses a combination of sequence information and predicted (or experimentally acquired) low-resolution structural data to generate high-resolution 3D protein structures. The key motivations behind using NMR chemical shifts for protein threading lie in the fact that they are easy to measure, they are available prior to 3D structure determination, and they contain vital structural information. The method we have developed uses not only sequence and chemical shift similarity but also chemical shift-derived secondary structure, shift-derived super-secondary structure, and shift-derived accessible surface area to generate a high quality protein structure regardless of the sequence similarity (or lack thereof) to a known structure already in the PDB. The method (called E-Thrifty) was found to be very fast (often < 10 min/structure) and to significantly outperform other shift-based or threading-based structure determination methods (in terms of top template model accuracy)-with an average TM-score performance of 0.68 (vs. 0.50-0.62 for other methods). Coupled with recent developments in chemical shift refinement, these results suggest that protein structure determination, using only NMR chemical shifts, is becoming increasingly practical and reliable. E-Thrifty is available as a web server at http://ethrifty.ca .

Estimation of subsurface thermal structure using sea surface height and sea surface temperature

NASA Technical Reports Server (NTRS)

Kang, Yong Q. (Inventor); Jo, Young-Heon (Inventor); Yan, Xiao-Hai (Inventor)

2012-01-01

A method of determining a subsurface temperature in a body of water is disclosed. The method includes obtaining surface temperature anomaly data and surface height anomaly data of the body of water for a region of interest, and also obtaining subsurface temperature anomaly data for the region of interest at a plurality of depths. The method further includes regressing the obtained surface temperature anomaly data and surface height anomaly data for the region of interest with the obtained subsurface temperature anomaly data for the plurality of depths to generate regression coefficients, estimating a subsurface temperature at one or more other depths for the region of interest based on the generated regression coefficients and outputting the estimated subsurface temperature at the one or more other depths. Using the estimated subsurface temperature, signal propagation times and trajectories of marine life in the body of water are determined.

Surface to bulk Fermi arcs via Weyl nodes as topological defects

PubMed Central

Kim, Kun Woo; Lee, Woo-Ram; Kim, Yong Baek; Park, Kwon

2016-01-01

A hallmark of Weyl semimetal is the existence of surface Fermi arcs. An intriguing question is what determines the connectivity of surface Fermi arcs, when multiple pairs of Weyl nodes are present. To answer this question, we show that the locations of surface Fermi arcs are predominantly determined by the condition that the Zak phase integrated along the normal-to-surface direction is . The Zak phase can reveal the peculiar topological structure of Weyl semimetal directly in the bulk. Here, we show that the winding of the Zak phase around each projected Weyl node manifests itself as a topological defect of the Wannier–Stark ladder, energy eigenstates under an electric field. Remarkably, this leads to bulk Fermi arcs, open-line segments in the bulk spectra. Bulk Fermi arcs should exist in conjunction with surface counterparts to conserve the Weyl fermion number under an electric field, which is supported by explicit numerical evidence. PMID:27845342

Structural Evolution of Nanoscale Zero-Valent Iron (nZVI) in Anoxic Co2+ Solution: Interactional Performance and Mechanism

PubMed Central

Zhang, Yalei; Chen, Wen; Dai, Chaomeng; Zhou, Chuanlong; Zhou, Xuefei

2015-01-01

The structures of nanoscale zero-valent iron (nZVI) particles evolving during reactions, and the reactions are influenced by the evolved structures. To understand the removal process in detail, it is important to investigate the relationships between the reactions and structural evolution. Using high resolution-transmission electron microscopy (HR-TEM), typical evolved structures (sheet coprecipitation and cavity corrosion) of nZVI in anoxic Co2+ solutions were revealed. The system pH (pH measured in mixture), which controls the stability of coprecipitation and the nZVI corrosion rate, were found to be the determining factors of structural evolutions. X-ray photoelectron spectroscopy (XPS) results indicated that the formation and dissolution of sheet structure impacts on the ratio of Fe(0) on the nZVI surface and the surface Co2+ reduction. The cavity structure provides the possibility of Co migration from the surface to the bulk of nZVI, leading to continuous removal. Subacidity conditions could accelerate the evolution and improve the removal; the results of structurally controlled reactions further indicated that the removal was suspended by the sheet structure and enhanced by cavity structure. The results and discussion in this paper revealed the “structural influence” crucial for the full and dynamical understanding of nZVI reactions. PMID:26355955

Structural Evolution of Nanoscale Zero-Valent Iron (nZVI) in Anoxic Co(2+) Solution: Interactional Performance and Mechanism.

PubMed

Zhang, Yalei; Chen, Wen; Dai, Chaomeng; Zhou, Chuanlong; Zhou, Xuefei

2015-09-10

The structures of nanoscale zero-valent iron (nZVI) particles evolving during reactions, and the reactions are influenced by the evolved structures. To understand the removal process in detail, it is important to investigate the relationships between the reactions and structural evolution. Using high resolution-transmission electron microscopy (HR-TEM), typical evolved structures (sheet coprecipitation and cavity corrosion) of nZVI in anoxic Co(2+) solutions were revealed. The system pH (pH measured in mixture), which controls the stability of coprecipitation and the nZVI corrosion rate, were found to be the determining factors of structural evolutions. X-ray photoelectron spectroscopy (XPS) results indicated that the formation and dissolution of sheet structure impacts on the ratio of Fe(0) on the nZVI surface and the surface Co(2+) reduction. The cavity structure provides the possibility of Co migration from the surface to the bulk of nZVI, leading to continuous removal. Subacidity conditions could accelerate the evolution and improve the removal; the results of structurally controlled reactions further indicated that the removal was suspended by the sheet structure and enhanced by cavity structure. The results and discussion in this paper revealed the "structural influence" crucial for the full and dynamical understanding of nZVI reactions.

Structural Evolution of Nanoscale Zero-Valent Iron (nZVI) in Anoxic Co2+ Solution: Interactional Performance and Mechanism

NASA Astrophysics Data System (ADS)

Zhang, Yalei; Chen, Wen; Dai, Chaomeng; Zhou, Chuanlong; Zhou, Xuefei

2015-09-01

The structures of nanoscale zero-valent iron (nZVI) particles evolving during reactions, and the reactions are influenced by the evolved structures. To understand the removal process in detail, it is important to investigate the relationships between the reactions and structural evolution. Using high resolution-transmission electron microscopy (HR-TEM), typical evolved structures (sheet coprecipitation and cavity corrosion) of nZVI in anoxic Co2+ solutions were revealed. The system pH (pH measured in mixture), which controls the stability of coprecipitation and the nZVI corrosion rate, were found to be the determining factors of structural evolutions. X-ray photoelectron spectroscopy (XPS) results indicated that the formation and dissolution of sheet structure impacts on the ratio of Fe(0) on the nZVI surface and the surface Co2+ reduction. The cavity structure provides the possibility of Co migration from the surface to the bulk of nZVI, leading to continuous removal. Subacidity conditions could accelerate the evolution and improve the removal; the results of structurally controlled reactions further indicated that the removal was suspended by the sheet structure and enhanced by cavity structure. The results and discussion in this paper revealed the “structural influence” crucial for the full and dynamical understanding of nZVI reactions.

Mutual influence of molecular diffusion in gas and surface phases

NASA Astrophysics Data System (ADS)

Hori, Takuma; Kamino, Takafumi; Yoshimoto, Yuta; Takagi, Shu; Kinefuchi, Ikuya

2018-01-01

We develop molecular transport simulation methods that simultaneously deal with gas- and surface-phase diffusions to determine the effect of surface diffusion on the overall diffusion coefficients. The phenomenon of surface diffusion is incorporated into the test particle method and the mean square displacement method, which are typically employed only for gas-phase transport. It is found that for a simple cylindrical pore, the diffusion coefficients in the presence of surface diffusion calculated by these two methods show good agreement. We also confirm that both methods reproduce the analytical solution. Then, the diffusion coefficients for ink-bottle-shaped pores are calculated using the developed method. Our results show that surface diffusion assists molecular transport in the gas phase. Moreover, the surface tortuosity factor, which is known to be uniquely determined by physical structure, is influenced by the presence of gas-phase diffusion. This mutual influence of gas-phase diffusion and surface diffusion indicates that their simultaneous calculation is necessary for an accurate evaluation of the diffusion coefficients.

Optical label-free and model-free probe of the surface potential of nanoscale and microscopic objects in aqueous solution

NASA Astrophysics Data System (ADS)

Lütgebaucks, Cornelis; Gonella, Grazia; Roke, Sylvie

2016-11-01

The electrostatic environment of aqueous systems is an essential ingredient for the function of any living system. To understand the electrostatic properties and their molecular foundation in soft, living, and three-dimensional systems, we developed a table-top model-free method to determine the surface potential of nano- and microscopic objects in aqueous solutions. Angle-resolved nonresonant second harmonic (SH) scattering measurements contain enough information to determine the surface potential unambiguously, without making assumptions on the structure of the interfacial region. The scattered SH light that is emitted from both the particle interface and the diffuse double layer can be detected in two different polarization states that have independent scattering patterns. The angular shape and intensity are determined by the surface potential and the second-order surface susceptibility. Calibrating the response with the SH intensity of bulk water, a single, unique surface potential value can be extracted. We demonstrate the method with 80 nm bare oil droplets in water and ˜50 nm dioleoylphosphatidylcholine (DOPC) and dioleoylphosphatidylserine (DOPS) liposomes at various ionic strengths.

Topography of the casein micelle surface by surface plasmon resonance (SPR) using a selection of specific monoclonal antibodies.

PubMed

Dupont, Didier; Johansson, Annette; Marchin, Stephane; Rolet-Repecaud, Odile; Marchesseau, Sylvie; Leonil, Joelle

2011-08-10

Several theoretical models of the casein micelle structure have been proposed in the past, but the exact organization of the four individual caseins (α(s1), α(s2), β, and κ) within this supramolecular structure remains unknown. The present study aims at determining the topography of the casein micelle surface by following the interaction between 44 monoclonal antibodies specific for different epitopes of α(s1)-, α(s2)-, β-, and κ-casein and the casein micelle in real time and no labeling using a surface plasmon resonance (SPR)-based biosensor. Although the four individual caseins were found to be accessible for antibody binding, data confirmed that the C-terminal extremity of κ-casein was highly accessible and located at the periphery of the structure. When casein micelles were submitted to proteolysis, the C-terminal extremity of κ-casein was rapidly hydrolyzed. Disintegration of the micellar structure resulted in an increased access for antibodies to hydrophobic areas of α(s1)- and α(s2)-casein.

Thermal-distortion analysis of an antenna strongback for geostationary high-frequency microwave applications

NASA Technical Reports Server (NTRS)

Farmer, Jeffrey T.; Wahls, Deborah M.; Wright, Robert L.

1990-01-01

The global change technology initiative calls for a geostationary platform for Earth science monitoring. One of the major science instruments is the high frequency microwave sounder (HFMS) which uses a large diameter, high resolution, high frequency microwave antenna. This antenna's size and required accuracy dictates the need for a segmented reflector. On-orbit disturbances may be a significant factor in its design. A study was performed to examine the effects of the geosynchronous thermal environment on the performance of the strongback structure for a proposed antenna concept for this application. The study included definition of the strongback and a corresponding numerical model to be used in the thermal and structural analyses definition of the thermal environment, determination of structural element temperature throughout potential orbits, estimation of resulting thermal distortions, and assessment of the structure's capability to meet surface accuracy requirements. Analyses show that shadows produced by the antenna reflector surface play a major role in increasing thermal distortions. Through customization of surface coating and element expansion characteristics, the segmented reflector concept can meet the tight surface accuracy requirements.

Sensor yarns for real-time in situ detection of damage behavior for the purpose of structural health monitoring of textile-reinforced thermoset composites: development of a continuous wet-chemical silvering process for high-performance filament yarn

NASA Astrophysics Data System (ADS)

Onggar, T.; Häntzsche, E.; Nocke, A.; Hund, R. D.; Cherif, Ch

2017-04-01

High-performance textile yarns such as glass filament (GF) yarn will be used as the base material for the development of sensor yarns because glass filament yarns offer both high tensile strengths and moduli of elasticity, as well as high melting temperatures and elongation. A new continuous wet-chemical metallization process has been developed for GF yarns on a laboratory scale to achieve special properties such as electrical conductivity. The aim of the work is to develop a continuous wet-chemical silver plating process for the GF-filament yarn in order to achieve electrical conductivity on the GF-surface. The process was carried out continuously in order to metallize the GF, which is sensitive to the shear force. A homogeneous, completely covered and adhered silver layer on the GF yarn surfaces was obtained by the application of this technology. The surface morphology was been determined by light and scanning electron microscopy to assess the silver layer properties such as structure, homogeneity, and cracking. The chemical structure of the surfaces was analyzed by means of energy dispersive x-ray spectroscopy. For structural analysis, GF yarns were investigated using a Fourier transform infrared spectrometer. The dispersive and polar component of the surface energy of the sized and silvered GF yarn was measured by using a single fiber Tensiometer K100. The silver layer thickness and the silver content were determined after the metallization. Textile physical tests of the tensile strength, elasticity modulus, elongation at break, and yarn fineness of the single GF yarns as well as GF bundle were carried out.

Characterization of the Interior Density Structure of Near Earth Objects with Muons

NASA Astrophysics Data System (ADS)

Prettyman, T. H.; Sykes, M. V.; Miller, R. S.; Pinsky, L. S.; Empl, A.; Nolan, M. C.; Koontz, S. L.; Lawrence, D. J.; Mittlefehldt, D. W.; Reddell, B. D.

2015-12-01

Near Earth Objects (NEOs) are a diverse population of short-lived asteroids originating from the main belt and Jupiter family comets. Some have orbits that are easy to access from Earth, making them attractive as targets for science and exploration as well as a potential resource. Some pose a potential impact threat. NEOs have undergone extensive collisional processing, fragmenting and re-accreting to form rubble piles, which may be compositionally heterogeneous (e.g., like 2008 TC3, the precursor to Almahata Sitta). At present, little is known about their interior structure or how these objects are held together. The wide range of inferred NEO macroporosities hint at complex interiors. Information about their density structure would aid in understanding their formation and collisional histories, the risks they pose to human interactions with their surfaces, the constraints on industrial processing of NEO resources, and the selection of hazard mitigation strategies (e.g., kinetic impactor vs nuclear burst). Several methods have been proposed to characterize asteroid interiors, including radar imaging, seismic tomography, and muon imaging (muon radiography and tomography). Of these, only muon imaging has the potential to determine interior density structure, including the relative density of constituent fragments. Muons are produced by galactic cosmic ray showers within the top meter of asteroid surfaces. High-energy muons can traverse large distances through rock with little deflection. Muons transmitted through an Itokawa-sized asteroid can be imaged using a compact hodoscope placed on or near the surface. Challenges include background rejection and correction for variations in muon production with surface density. The former is being addressed by hodoscope design. Surface density variations can be determined via radar or muon limb imaging. The performance of muon imaging is evaluated for prospective NEO interior-mapping missions.

Atomic and electronic structures of Si(1 1 1)-\\left(\\sqrt{\\mathbf{3}}\\times\\sqrt{\\mathbf{3}}\\right)\\text{R}\\mathbf{3}{{\\mathbf{0}}^{\\circ}} -Au and (6 × 6)-Au surfaces

NASA Astrophysics Data System (ADS)

Patterson, C. H.

2015-12-01

Si(1 1 1)-Au surfaces with around one monolayer of Au exhibit many ordered structures and structures containing disordered domain walls. Hybrid density functional theory (DFT) calculations presented here reveal the origin of these complex structures and tendency to form domain walls. The conjugate honeycomb chain trimer (CHCT) structure of the \\sqrt{3} -Au phase contains Si atoms with non-bonding surface states which can bind Au atoms in pairs in interstices of the CHCT structure and make this surface metallic. Si adatoms adsorbed on the \\sqrt{3} -Au surface induce a gapped surface through interaction with the non-bonding states. Adsorption of extra Au atoms in interstitial sites of the \\sqrt{3} -Au surface is stabilized by interaction with the non-bonding orbitals and leads to higher coverage ordered structures including the ≤ft(6× 6\\right) -Au phase. Extra Au atoms bound in interstitial sites of the \\sqrt{3} -Au surface result in top layer Si atoms with an SiAu4 butterfly wing configuration. The structure of a ≤ft(6× 6\\right) -Au phase, whose in-plane top atomic layer positions were previously determined by an electron holography technique (Grozea et al 1998 Surf. Sci. 418 32), is calculated using total energy minimization. The Patterson function for this structure is calculated and is in good agreement with data from an in-plane x-ray diffraction study (Dornisch et al 1991 Phys. Rev. B 44 11221). Filled and empty state scanning tunneling microscopy (STM) images are calculated for domain walls and the ≤ft(6× 6\\right) -Au structure. The ≤ft(6× 6\\right) -Au phase is 2D chiral and this is evident in computed and actual STM images. ≤ft(6× 6\\right) -Au and domain wall structures contain the SiAu4 motif with a butterfly wing shape. Chemical bonding within the Si-Au top layers of the \\sqrt{3} -Au and ≤ft(6× 6\\right) -Au surfaces is analyzed and an explanation for the SiAu4 motif structure is given.

Factors Affecting the Development of Oxide Scales on Austenitic Stainless Steels during Hot Rolling in Steckel Mills

NASA Astrophysics Data System (ADS)

Cobo, S. J.; Rainforth, W. M.

2008-10-01

The hot rolling of austenitic stainless steels in Steckel Mills introduces particular characteristics to the development of oxides scales and surface structures. In this work, the formation of oxide structures during multipass hot rolling of 302 steel was studied under different sets of processing parameters in a laboratory system designed for the simulation of the Steckel process. The resulting surface structures were characterized by a set of complementary techniques involving scanning electron microscopy, energy-dispersive spectroscopy (EDS), X-ray diffraction (XRD), and glow discharge optical spectroscopy (GDOS). The surface analysis revealed two alternative surface structures: one consisting in a thin protective oxide layer rich in Cr2O3 and the other consisting in thick complex structures containing several successive nonprotective oxide scale and metal layers resulting from a cyclic oxidation pattern involving stages of protective oxidation, chemical breakaway, and duplex oxidation. The critical condition that determined the activation of one mechanism or the other was identified associated with the parabolic rate constant for Cr2O3 growth and the diffusivity of Cr in the alloy. The effects of changes in temperature, deformation, and furnace atmosphere are discussed. Alternatives for controlling scale development are presented.

3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations

NASA Astrophysics Data System (ADS)

Page, Alister J.; Elbourne, Aaron; Stefanovic, Ryan; Addicoat, Matthew A.; Warr, Gregory G.; Voïtchovsky, Kislon; Atkin, Rob

2014-06-01

In situ amplitude modulated atomic force microscopy (AM-AFM) and quantum chemical simulations are used to resolve the structure of the highly ordered pyrolytic graphite (HOPG)-bulk propylammonium nitrate (PAN) interface with resolution comparable with that achieved for frozen ionic liquid (IL) monolayers using STM. This is the first time that (a) molecular resolution images of bulk IL-solid interfaces have been achieved, (b) the lateral structure of the IL graphite interface has been imaged for any IL, (c) AM-AFM has elucidated molecular level structure immersed in a viscous liquid and (d) it has been demonstrated that the IL structure at solid surfaces is a consequence of both thermodynamic and kinetic effects. The lateral structure of the PAN-graphite interface is highly ordered and consists of remarkably well-defined domains of a rhomboidal superstructure composed of propylammonium cations preferentially aligned along two of the three directions in the underlying graphite lattice. The nanostructure is primarily determined by the cation. Van der Waals interactions between the propylammonium chains and the surface mean that the cation is enriched in the surface layer, and is much less mobile than the anion. The presence of a heterogeneous lateral structure at an ionic liquid-solid interface has wide ranging ramifications for ionic liquid applications, including lubrication, capacitive charge storage and electrodeposition.In situ amplitude modulated atomic force microscopy (AM-AFM) and quantum chemical simulations are used to resolve the structure of the highly ordered pyrolytic graphite (HOPG)-bulk propylammonium nitrate (PAN) interface with resolution comparable with that achieved for frozen ionic liquid (IL) monolayers using STM. This is the first time that (a) molecular resolution images of bulk IL-solid interfaces have been achieved, (b) the lateral structure of the IL graphite interface has been imaged for any IL, (c) AM-AFM has elucidated molecular level structure immersed in a viscous liquid and (d) it has been demonstrated that the IL structure at solid surfaces is a consequence of both thermodynamic and kinetic effects. The lateral structure of the PAN-graphite interface is highly ordered and consists of remarkably well-defined domains of a rhomboidal superstructure composed of propylammonium cations preferentially aligned along two of the three directions in the underlying graphite lattice. The nanostructure is primarily determined by the cation. Van der Waals interactions between the propylammonium chains and the surface mean that the cation is enriched in the surface layer, and is much less mobile than the anion. The presence of a heterogeneous lateral structure at an ionic liquid-solid interface has wide ranging ramifications for ionic liquid applications, including lubrication, capacitive charge storage and electrodeposition. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr01219d

Surface acoustic waves in acoustic superlattice lithium niobate coated with a waveguide layer

NASA Astrophysics Data System (ADS)

Yang, G. Y.; Du, J. K.; Huang, B.; Jin, Y. A.; Xu, M. H.

2017-04-01

The effects of the waveguide layer on the band structure of Rayleigh waves are studied in this work based on a one-dimensional acoustic superlattice lithium niobate substrate coated with a waveguide layer. The present phononic structure is formed by the periodic domain-inverted single crystal that is the Z-cut lithium niobate substrate with a waveguide layer on the upper surface. The plane wave expansion method (PWE) is adopted to determine the band gap behavior of the phononic structure and validated by the finite element method (FEM). The FEM is also used to investigate the transmission of Rayleigh waves in the phononic structure with the interdigital transducers by means of the commercial package COMSOL. The results show that, although there is a homogeneous waveguide layer on the surface, the band gap of Rayleigh waves still exist. It is also found that increasing the thickness of the waveguide layer, the band width narrows and the band structure shifts to lower frequency. The present approach can be taken as an efficient tool in designing of phononic structures with waveguide layer.

Crystal Structure of West Nile Virus Envelope Glycoprotein Reveals Viral Surface Epitopes

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

Kanai,R.; Kar, K.; Anthony, K.

2006-01-01

West Nile virus, a member of the Flavivirus genus, causes fever that can progress to life-threatening encephalitis. The major envelope glycoprotein, E, of these viruses mediates viral attachment and entry by membrane fusion. We have determined the crystal structure of a soluble fragment of West Nile virus E. The structure adopts the same overall fold as that of the E proteins from dengue and tick-borne encephalitis viruses. The conformation of domain II is different from that in other prefusion E structures, however, and resembles the conformation of domain II in postfusion E structures. The epitopes of neutralizing West Nile virus-specificmore » antibodies map to a region of domain III that is exposed on the viral surface and has been implicated in receptor binding. In contrast, we show that certain recombinant therapeutic antibodies, which cross-neutralize West Nile and dengue viruses, bind a peptide from domain I that is exposed only during the membrane fusion transition. By revealing the details of the molecular landscape of the West Nile virus surface, our structure will assist the design of antiviral vaccines and therapeutics.« less

Analysis of asteroid (216) Kleopatra using dynamical and structural constraints

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

Hirabayashi, Masatoshi; Scheeres, Daniel J., E-mail: masatoshi.hirabayashi@colorado.edu

This paper evaluates a dynamically and structurally stable size for Asteroid (216) Kleopatra. In particular, we investigate two different failure modes: material shedding from the surface and structural failure of the internal body. We construct zero-velocity curves in the vicinity of this asteroid to determine surface shedding, while we utilize a limit analysis to calculate the lower and upper bounds of structural failure under the zero-cohesion assumption. Surface shedding does not occur at the current spin period (5.385 hr) and cannot directly initiate the formation of the satellites. On the other hand, this body may be close to structural failure;more » in particular, the neck may be situated near a plastic state. In addition, the neck's sensitivity to structural failure changes as the body size varies. We conclude that plastic deformation has probably occurred around the neck part in the past. If the true size of this body is established through additional measurements, this method will provide strong constraints on the current friction angle for the body.« less

Surface faceting and elemental diffusion behaviour at atomic scale for alloy nanoparticles during in situ annealing

PubMed Central

Chi, Miaofang; Wang, Chao; Lei, Yinkai; Wang, Guofeng; Li, Dongguo; More, Karren L.; Lupini, Andrew; Allard, Lawrence F.; Markovic, Nenad M.; Stamenkovic, Vojislav R.

2015-01-01

The catalytic performance of nanoparticles is primarily determined by the precise nature of the surface and near-surface atomic configurations, which can be tailored by post-synthesis annealing effectively and straightforwardly. Understanding the complete dynamic response of surface structure and chemistry to thermal treatments at the atomic scale is imperative for the rational design of catalyst nanoparticles. Here, by tracking the same individual Pt3Co nanoparticles during in situ annealing in a scanning transmission electron microscope, we directly discern five distinct stages of surface elemental rearrangements in Pt3Co nanoparticles at the atomic scale: initial random (alloy) elemental distribution; surface platinum-skin-layer formation; nucleation of structurally ordered domains; ordered framework development and, finally, initiation of amorphization. Furthermore, a comprehensive interplay among phase evolution, surface faceting and elemental inter-diffusion is revealed, and supported by atomistic simulations. This work may pave the way towards designing catalysts through post-synthesis annealing for optimized catalytic performance. PMID:26576477

Surface faceting and elemental diffusion behaviour at atomic scale for alloy nanoparticles during in situ annealing

DOE PAGES

Chi, Miaofang; Wang, Chao; Lei, Yinkai; ...

2015-11-18

The catalytic performance of nanoparticles is primarily determined by the precise nature of the surface and near-surface atomic configurations, which can be tailored by post-synthesis annealing effectively and straightforwardly. Understanding the complete dynamic response of surface structure and chemistry to thermal treatments at the atomic scale is imperative for the rational design of catalyst nanoparticles. Here, by tracking the same individual Pt 3Co nanoparticles during in situ annealing in a scanning transmission electron microscope, we directly discern five distinct stages of surface elemental rearrangements in Pt 3Co nanoparticles at the atomic scale: initial random (alloy) elemental distribution; surface platinum-skin-layer formation;more » nucleation of structurally ordered domains; ordered framework development and, finally, initiation of amorphization. Furthermore, a comprehensive interplay among phase evolution, surface faceting and elemental inter-diffusion is revealed, and supported by atomistic simulations. In conlcusion, this work may pave the way towards designing catalysts through post-synthesis annealing for optimized catalytic performance.« less

In-Situ Observation of Nano-Oxide Formation in Magnetic Thin Films

NASA Astrophysics Data System (ADS)

McCallum, Andrew; Russek, Stephen

2004-03-01

Exposure of a metal surface in a spin valve structure to oxygen creates a nano-oxide layer, or NOL, on that surface. Inclusion of NOLs into spin valve structures has been shown by many researchers to lower the resistance and increase the giant magnetoresistance effect. Four point in-situ conductance measurements were made during the deposition and oxidation of Co layers. These measurements show an initial decrease in conductance followed by an increase in conductance, due to a specularity increase of at least 0.10. RHEED measurements taken simultaneously with conductance measurements show the formation an amorphous oxide while the specularity increases. With further exposure of oxygen to the surface a CoO structure with a (111) texture forms. Magnetoconductance measurements during the oxidation of the free layer of bottom pinned spin valves show increases in the GMR of the spin valves. Estimates of the change in specularity and Co layer thickness were determined from the change in conductance and the change in magnetoconductance. Also determined from the magnetoconductance measurements was an increase in the coercivity of the free layer with oxidation. Adding Co onto the oxide had a strong effect on the coercivity and coupling between free and pinned layers.

Optical and structural studies of films grown thermally on zirconium surfaces

NASA Astrophysics Data System (ADS)

Morgan, J. M.; McNatt, J. S.; Shepard, M. J.; Farkas, N.; Ramsier, R. D.

2002-06-01

Variable angle IR reflection spectroscopy and atomic force microscopy are used to determine the thickness and morphology of films grown thermally on Zr surfaces in air. The density and homogeneity of these films increases with temperature in the range studied (773-873 K) and growth at the highest temperature follows cubic rate law kinetics. We demonstrate a structure-property relationship for these thermally grown films and suggest the application of IR reflectivity as an inspection method during the growth of environmentally passive films on industrial Zr components.

Mechanism of heterogeneous catalytic oxidation of organic compounds to carboxylic acids

NASA Astrophysics Data System (ADS)

Andrushkevich, T. V.; Chesalov, Yu A.

2018-06-01

The results of studies on the mechanism of heterogeneous catalytic oxidation of organic compounds of different chemical structure to carboxylic acids are analyzed and generalized. The concept developed by Academician G.K.Boreskov, according to which the direction of the reaction is governed by the structure and bond energy of surface intermediates, was confirmed taking the title processes as examples. Quantitative criteria of the bond energies of surface compounds of oxidizable reactants, reaction products and oxygen that determine the selective course of the reaction are presented. The bibliography includes 195 references.

Effects of front-surface target structures on properties of relativistic laser-plasma electrons.

PubMed

Jiang, S; Krygier, A G; Schumacher, D W; Akli, K U; Freeman, R R

2014-01-01

We report the results of a study of the role of prescribed geometrical structures on the front of a target in determining the energy and spatial distribution of relativistic laser-plasma electrons. Our three-dimensional particle-in-cell simulation studies apply to short-pulse, high-intensity laser pulses, and indicate that a judicious choice of target front-surface geometry provides the realistic possibility of greatly enhancing the yield of high-energy electrons while simultaneously confining the emission to narrow (<5°) angular cones.

Method for accurate growth of vertical-cavity surface-emitting lasers

DOEpatents

Chalmers, Scott A.; Killeen, Kevin P.; Lear, Kevin L.

1995-01-01

We report a method for accurate growth of vertical-cavity surface-emitting lasers (VCSELs). The method uses a single reflectivity spectrum measurement to determine the structure of the partially completed VCSEL at a critical point of growth. This information, along with the extracted growth rates, allows imprecisions in growth parameters to be compensated for during growth of the remaining structure, which can then be completed with very accurate critical dimensions. Using this method, we can now routinely grow lasing VCSELs with Fabry-Perot cavity resonance wavelengths controlled to within 0.5%.

[Examination of laser-treated tooth surfaces after exposure to acid].

PubMed

Beeking, P O; Herrmann, C; Zuhrt, R

1990-12-01

In principle it is possible to homogenize the enamel surface by melting structural elements with the continuous wave CO2 laser. An experimental caries model was used for testing the acid resistance of the laser exposed tooth surfaces. Laser-treatment and measured exposure to acid produced zones of homogeneous smelting with microcracks and disintegration symptoms. Underneath the melted region the heat leakage obviously causes photo-thermic++ effects determined by increased resistance to acid.

Characterization of cracking behavior using posttest fractographic analysis

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

Kobayashi, T.; Shockey, D.A.

A determination of time to initiation of stress corrosion cracking in structures and test specimens is important for performing structural failure analysis and for setting inspection intervals. Yet it is seldom possible to establish how much of a component's lifetime represents the time to initiation of fracture and how much represents postinitiation crack growth. This exploratory research project was undertaken to examine the feasibility of determining crack initiation times and crack growth rates from posttest examination of fracture surfaces of constant-extension-rate-test (CERT) specimens by using the fracture reconstruction applying surface topography analysis (FRASTA) technique. The specimens used in this studymore » were Type 304 stainless steel fractured in several boiling water reactor (BWR) aqueous environments. 2 refs., 25 figs., 2 tabs.« less

Frequency-Selective Surface to Determine Permittivity of Industrial Oil and Effect of Nanoparticle Addition in X-Band

NASA Astrophysics Data System (ADS)

Jafari, Fereshteh Sadat; Ahmadi-Shokouh, Javad

2018-02-01

A frequency-selective surface (FSS) structure is proposed for characterization of the permittivity of industrial oil using a transmission/reflection (TR) measurement scheme in the X-band. Moreover, a parameter study is presented to distinguish the dielectric constant and loss characteristics of test materials. To model the loss empirically, we used CuO nanoparticles artificially mixed with an industrial oil. In this study, the resonant frequency of the FSS is the basic parameter used to determine the material characteristics, including resonance properties such as the magnitude of transmission ( S 21), bandwidth, and frequency shift. The results reveal that the proposed FSS structure and setup can act well as a sensor for characterization of the dielectric properties of industrial oil.

A quantitative method for photovoltaic encapsulation system optimization

NASA Technical Reports Server (NTRS)

Garcia, A., III; Minning, C. P.; Cuddihy, E. F.

1981-01-01

It is pointed out that the design of encapsulation systems for flat plate photovoltaic modules requires the fulfillment of conflicting design requirements. An investigation was conducted with the objective to find an approach which will make it possible to determine a system with optimum characteristics. The results of the thermal, optical, structural, and electrical isolation analyses performed in the investigation indicate the major factors in the design of terrestrial photovoltaic modules. For defect-free materials, minimum encapsulation thicknesses are determined primarily by structural considerations. Cell temperature is not strongly affected by encapsulant thickness or thermal conductivity. The emissivity of module surfaces exerts a significant influence on cell temperature. Encapsulants should be elastomeric, and ribs are required on substrate modules. Aluminum is unsuitable as a substrate material. Antireflection coating is required on cell surfaces.

The Kinetics of the as Grown and Annealed Self-Assembled Monolayer Studied by Force Spectroscopy

NASA Astrophysics Data System (ADS)

Habib, Huma; Yasar, M.; Mehmood, S.; Rafique, Saima; Bhatti, A. S.; Naeem, Aisha

The growth of biological systems like DNA, peptides and proteins are accredited to the self-assembly processes from the molecular level to the nanoscale. The flawless immobilization of DNA on any surface is quite an important step to the development of DNA-based biosensors. The present paper reports the use of atomic force microscopy to determine the mechanical properties of the as grown and annealed self-assembled monolayer (SAM) as well as the mutated DNA immobilized on the SAM. The SAM of alkane thiol (16-mercapto-1-hexadecanol) was developed on Au surface, which was then annealed and analyzed for its structural and mechanical properties. The surface coverage, height and monolayer’s order was studied as a function of incubation time and annealing time. Excessive annealing led to the defragmentation and desorption of SAM structures due to breaking of hydrocarbon bonds. AFM was employed to determine the detach separation, pull-off and work of adhesion of the as grown and annealed SAM.

Protein–ligand interactions investigated by thermal shift assays (TSA) and dual polarization interferometry (DPI)

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

Grøftehauge, Morten K., E-mail: m.k.groftehauge@durham.ac.uk; Hajizadeh, Nelly R.; Swann, Marcus J.

2015-01-01

The biophysical characterization of protein–ligand interactions in solution using techniques such as thermal shift assay, or on surfaces using, for example, dual polarization interferometry, plays an increasingly important role in complementing crystal structure determinations. Over the last decades, a wide range of biophysical techniques investigating protein–ligand interactions have become indispensable tools to complement high-resolution crystal structure determinations. Current approaches in solution range from high-throughput-capable methods such as thermal shift assays (TSA) to highly accurate techniques including microscale thermophoresis (MST) and isothermal titration calorimetry (ITC) that can provide a full thermodynamic description of binding events. Surface-based methods such as surface plasmonmore » resonance (SPR) and dual polarization interferometry (DPI) allow real-time measurements and can provide kinetic parameters as well as binding constants. DPI provides additional spatial information about the binding event. Here, an account is presented of new developments and recent applications of TSA and DPI connected to crystallography.« less

Modeling of nanostructured porous thermoelastic composites with surface effects

NASA Astrophysics Data System (ADS)

Nasedkin, A. V.; Nasedkina, A. A.; Kornievsky, A. S.

2017-01-01

The paper presents an integrated approach for determination of effective properties of anisotropic porous thermoelastic materials with a nanoscale stochastic porosity structure. This approach includes the effective moduli method for composite me-chanics, the simulation of representative volumes and the finite element method. In order to take into account nanoscale sizes of pores, the Gurtin-Murdoch model of surface stresses and the highly conducting interface model are used at the borders between material and pores. The general methodology for determination of effective properties of porous composites is demonstrated for a two-phase composite with special conditions for stresses and heat flux discontinuities at the phase interfaces. The mathematical statements of boundary value problems and the resulting formulas to determine the complete set of effective constants of the two-phase composites with arbitrary anisotropy and with surface properties are described; the generalized statements are formulated and the finite element approximations are given. It is shown that the homogenization procedures for porous composites with surface effects can be considered as special cases of the corresponding procedures for the two-phase composites with interphase stresses and heat fluxes if the moduli of nanoinclusions are negligibly small. These approaches have been implemented in the finite element package ANSYS for a model of porous material with cubic crystal system for various values of surface moduli, porosity and number of pores. It has been noted that the magnitude of the area of the interphase boundaries has influence on the effective moduli of the porous materials with nanosized structure.

Tribological performance of femtosecond laser-induced periodic surface structures on titanium and a high toughness bearing steel

NASA Astrophysics Data System (ADS)

Bonse, J.; Koter, R.; Hartelt, M.; Spaltmann, D.; Pentzien, S.; Höhm, S.; Rosenfeld, A.; Krüger, J.

2015-05-01

Laser-induced periodic surface structures (LIPSS, ripples) were processed on steel (X30CrMoN15-1) and titanium (Ti) surfaces by irradiation in air with linear polarized femtosecond laser pulses with a pulse duration of 30 fs at 790 nm wavelength. For the processing of large LIPSS covered surface areas (5 mm × 5 mm), the laser fluence and the spatial spot overlap were optimized in a sample-scanning geometry. The laser-processed surfaces were characterized by optical microscopy (OM), white light interference microscopy (WLIM) and scanning electron microscopy (SEM). Spatial LIPSS periods between 450 and 600 nm were determined. The nanostructured surface regions were tribologically tested under reciprocal sliding conditions against a 10-mm diameter ball of hardened 100Cr6 steel. Paraffin oil and engine oil were used as lubricants for 1000 sliding cycles at 1 Hz with a normal load of 1.0 N. The corresponding wear tracks were analyzed by OM and SEM. In particular cases, the laser-generated nanostructures endured the tribological treatment. Simultaneously, a significant reduction of the friction coefficient and the wear was observed in the laser-irradiated (LIPSS-covered) areas when compared to the non-irradiated surface. The experiments reveal the potential benefit of laser surface structuring for tribological applications.

DAYCENT AND ITS LAND SURFACE SUBMODEL: DESCRIPTION AND TESTING. (R824993)

EPA Science Inventory

Abstract

A land surface submodel was developed for the daily version of the CENTURY ecosystem model (DAYCENT). The goal of DAYCENT to simulate soil N₂O, NO_x, and CH₄ fluxes for terrestrial ecosystems determined the structure and ...

Effects of Simulated Surface Effect Ship Motions on Crew Habitability. Phase II. Volume 5. Clinical Medical Effects on Volunteers

DTIC Science & Technology

1977-05-01

the 2000 ton surface effect ship (2000T-SES). Nine- teen volunteer human research subjects, selected at different times from 600 naval enlisted...bite, the status of each individual tooth and its root structure. This is required in order to determine that there is an adequate dental, gingival

A Quantitative Measure of Conformational Changes in Apo, Holo and Ligand-Bound Forms of Enzymes.

PubMed

Singh, Satendra; Singh, Atul Kumar; Wadhwa, Gulshan; Singh, Dev Bukhsh; Dwivedi, Seema; Gautam, Budhayash; Ramteke, Pramod W

2016-06-01

Determination of the native geometry of the enzymes and ligand complexes is a key step in the process of structure-based drug designing. Enzymes and ligands show flexibility in structural behavior as they come in contact with each other. When ligand binds with active site of the enzyme, in the presence of cofactor some structural changes are expected to occur in the active site. Motivation behind this study is to determine the nature of conformational changes as well as regions where such changes are more pronounced. To measure the structural changes due to cofactor and ligand complex, enzyme in apo, holo and ligand-bound forms is selected. Enzyme data set was retrieved from protein data bank. Fifteen triplet groups were selected for the analysis of structural changes based on selection criteria. Structural features for selected enzymes were compared at the global as well as local region. Accessible surface area for the enzymes in entire triplet set was calculated, which describes the change in accessible surface area upon binding of cofactor and ligand with the enzyme. It was observed that some structural changes take place during binding of ligand in the presence of cofactor. This study will helps in understanding the level of flexibility in protein-ligand interaction for computer-aided drug designing.

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.

Crystal structure of bacterial cell-surface alginate-binding protein with an M75 peptidase motif

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

Maruyama, Yukie; Ochiai, Akihito; Mikami, Bunzo

Research highlights: {yields} Bacterial alginate-binding Algp7 is similar to component EfeO of Fe{sup 2+} transporter. {yields} We determined the crystal structure of Algp7 with a metal-binding motif. {yields} Algp7 consists of two helical bundles formed through duplication of a single bundle. {yields} A deep cleft involved in alginate binding locates around the metal-binding site. {yields} Algp7 may function as a Fe{sup 2+}-chelated alginate-binding protein. -- Abstract: A gram-negative Sphingomonas sp. A1 directly incorporates alginate polysaccharide into the cytoplasm via the cell-surface pit and ABC transporter. A cell-surface alginate-binding protein, Algp7, functions as a concentrator of the polysaccharide in the pit.more » Based on the primary structure and genetic organization in the bacterial genome, Algp7 was found to be homologous to an M75 peptidase motif-containing EfeO, a component of a ferrous ion transporter. Despite the presence of an M75 peptidase motif with high similarity, the Algp7 protein purified from recombinant Escherichia coli cells was inert on insulin B chain and N-benzoyl-Phe-Val-Arg-p-nitroanilide, both of which are substrates for a typical M75 peptidase, imelysin, from Pseudomonas aeruginosa. The X-ray crystallographic structure of Algp7 was determined at 2.10 A resolution by single-wavelength anomalous diffraction. Although a metal-binding motif, HxxE, conserved in zinc ion-dependent M75 peptidases is also found in Algp7, the crystal structure of Algp7 contains no metal even at the motif. The protein consists of two structurally similar up-and-down helical bundles as the basic scaffold. A deep cleft between the bundles is sufficiently large to accommodate macromolecules such as alginate polysaccharide. This is the first structural report on a bacterial cell-surface alginate-binding protein with an M75 peptidase motif.« less

Effects of high-temperature gas dealkalization on surface mechanical properties of float glass

NASA Astrophysics Data System (ADS)

Senturk, Ufuk

The surface topography, and the near-surface structure and mechanical property changes on float glass, that was treated in atmospheres containing SOsb2, HCl, and 1,1 difluoroethane (DFE) gases, at temperatures in the glass transition region, were studied. Structure was investigated using surface sensitive infrared spectroscopy techniques (attenuated total reflectance (ATR) and diffuse reflectance (DRIFT)) and the topography was evaluated using atomic force microscopy (AFM). The results obtained from the two FTIR methods were in agreement with each other. Mechanical property characteristics of the surface were determined by measuring microhardness using a recording microindentation set-up. A simple analysis performed on the three hardness calculation methods-LVH, LVHsb2, and Lsb2VH-indicated that LVH and LVHsb2 are less effected by measurement errors and are better suited for the calculation of hardness. Contact damage characteristics of the treated glass was also studied by monitoring the crack initiation behavior during indentation, using acoustic emission. The results of the studies, aiming for the understanding of the structure, topography, and hardness property changes indicate that the treatment parameters-temperature, time, and treatment atmosphere conditions-are significant factors influencing these properties. The analysis of these results suggest a relation to exist between the three properties. This relation is used in understanding the surface mechanical properties of the treated float glasses. The difference in the thermal expansion coefficients between the dealkalized surface and bulk, the nature of surface structure changes, structural relaxation, surface water content, and glass transformation temperature are identified as the major factors having an influence on the properties. A model connecting these features is suggested. A difference in the structure, hardness, and topography on the air and tin sides of float glass is also shown to exist. The contact damage behavior of the treated surfaces is shown to differ from those of untreated surfaces, for SOsb2-treated float glass, where the crack initiation characteristics indicate crack formation from the surface and the indenter tip, different than the expected anomalous deformation. This behavior resembles that of a silica glass deformation on the surface, which is in agreement with the other foundations in this study.

Electromagnetic scattering by impedance structures

NASA Technical Reports Server (NTRS)

Balanis, Constantine A.; Griesser, Timothy

1987-01-01

The scattering of electromagnetic waves from impedance structures is investigated, and current work on antenna pattern calculation is presented. A general algorithm for determining radiation patterns from antennas mounted near or on polygonal plates is presented. These plates are assumed to be of a material which satisfies the Leontovich (or surface impedance) boundary condition. Calculated patterns including reflection and diffraction terms are presented for numerious geometries, and refinements are included for antennas mounted directly on impedance surfaces. For the case of a monopole mounted on a surface impedance ground plane, computed patterns are compared with experimental measurements. This work in antenna pattern prediction forms the basis of understanding of the complex scattering mechanisms from impedance surfaces. It provides the foundation for the analysis of backscattering patterns which, in general, are more problematic than calculation of antenna patterns. Further proposed study of related topics, including surface waves, corner diffractions, and multiple diffractions, is outlined.

Systems and methods for determining strength of cylindrical structures by internal pressure loading

DOEpatents

DeTeresa, Steven John; Groves, Scott Eric; Sanchez, Roberto Joseph; Andrade, William Andrew

2015-08-04

In one embodiment, an apparatus, includes: a mandrel; an expansion cylinder, comprising: opposite first and second ends; an inner circumferential surface extending between the ends and characterized by an inner diameter, the inner circumferential surface defining a hollow cavity; an outer circumferential surface extending between the ends and characterized by an outer diameter that is greater than the inner diameter; and a plurality of slots extending from the inner circumferential surface to the outer circumferential surface and latitudinally oriented between the ends; and one or more base plates configured to engage one of the ends of the expansion cylinder. In another embodiment, a method includes: arranging an expansion cylinder inside a test cylinder; arranging a mandrel inside the expansion cylinder; applying a force to the mandrel for exerting a radial force on the expansion cylinder; and detecting one or more indicia of structural failure of the test cylinder.

Icy Wonderland

NASA Image and Video Library

2015-02-04

Although the season is late spring, carbon dioxide ice still covers much of the surface at this high latitude site. It is still a chilly -128 degrees Celsius. The weak boundaries of the polygonal structure of the surface have been eroded by spring sublimation of carbon dioxide as energy from the Sun turns ice to gas. The larger troughs in this image accentuate the surface polygonal structure, while the narrow cracks show the erosion caused when carbon dioxide gas escapes from under the seasonal ice layer carrying fine material from the surface. The dark fans in this image are made up of small particles from the surface deposited on top of the seasonal layer of ice. The fans originate at a crack, a weak spot that allows the gas to escape. The material is deposited in a direction determined by the direction of the wind as the gas was escaping. http://photojournal.jpl.nasa.gov/catalog/PIA19292

Water transport mechanism through open capillaries analyzed by direct surface modifications on biological surfaces

NASA Astrophysics Data System (ADS)

Ishii, Daisuke; Horiguchi, Hiroko; Hirai, Yuji; Yabu, Hiroshi; Matsuo, Yasutaka; Ijiro, Kuniharu; Tsujii, Kaoru; Shimozawa, Tateo; Hariyama, Takahiko; Shimomura, Masatsugu

2013-10-01

Some small animals only use water transport mechanisms passively driven by surface energies. However, little is known about passive water transport mechanisms because it is difficult to measure the wettability of microstructures in small areas and determine the chemistry of biological surfaces. Herein, we developed to directly analyse the structural effects of wettability of chemically modified biological surfaces by using a nanoliter volume water droplet and a hi-speed video system. The wharf roach Ligia exotica transports water only by using open capillaries in its legs containing hair- and paddle-like microstructures. The structural effects of legs chemically modified with a self-assembled monolayer were analysed, so that the wharf roach has a smart water transport system passively driven by differences of wettability between the microstructures. We anticipate that this passive water transport mechanism may inspire novel biomimetic fluid manipulations with or without a gravitational field.

Mixing and Matching Detergents for Membrane Protein NMR Structure Determination

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

Columbus, Linda; Lipfert, Jan; Jambunathan, Kalyani

2009-10-21

One major obstacle to membrane protein structure determination is the selection of a detergent micelle that mimics the native lipid bilayer. Currently, detergents are selected by exhaustive screening because the effects of protein-detergent interactions on protein structure are poorly understood. In this study, the structure and dynamics of an integral membrane protein in different detergents is investigated by nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR) spectroscopy and small-angle X-ray scattering (SAXS). The results suggest that matching of the micelle dimensions to the protein's hydrophobic surface avoids exchange processes that reduce the completeness of the NMR observations. Based onmore » these dimensions, several mixed micelles were designed that improved the completeness of NMR observations. These findings provide a basis for the rational design of mixed micelles that may advance membrane protein structure determination by NMR.« less

Radiographic analysis of sedimentary structures and depositional histories in Apollo 15 cores

NASA Technical Reports Server (NTRS)

Coch, N. K.

1977-01-01

Radiographs of the Apollo 15 deepdrill drive tubes were analyzed on an SDS electronic enhancer to determine sedimentary structures in the core samples. The data obtained were compared with all other Apollo mission radiographs and used to make inferences on the character of sedimentary depositional processes on the lunar surface.

Memorandum: Assessment of Stream Ecosystem Structure and Function under Clean Water Act Section 404 Associated with Review of Permits for Appalachian Surface Coal Mining

EPA Pesticide Factsheets

Memorandum clarifying the agencies’ interpretation of current regulatory requirements at 40 CFR 230.11(e) for determining the nature and degree of effect that the proposed discharge will have on the structure and function of the aquatic ecosystem.

A programmable nanoreplica molding for the fabrication of nanophotonic devices.

PubMed

Liu, Longju; Zhang, Jingxiang; Badshah, Mohsin Ali; Dong, Liang; Li, Jingjing; Kim, Seok-min; Lu, Meng

2016-03-01

The ability to fabricate periodic structures with sub-wavelength features has a great potential for impact on integrated optics, optical sensors, and photovoltaic devices. Here, we report a programmable nanoreplica molding process to fabricate a variety of sub-micrometer periodic patterns using a single mold. The process utilizes a stretchable mold to produce the desired periodic structure in a photopolymer on glass or plastic substrates. During the replica molding process, a uniaxial force is applied to the mold and results in changes of the periodic structure, which resides on the surface of the mold. Direction and magnitude of the force determine the array geometry, including the lattice constant and arrangement. By stretching the mold, 2D arrays with square, rectangular, and triangular lattice structures can be fabricated. As one example, we present a plasmonic crystal device with surface plasmon resonances determined by the force applied during molding. In addition, photonic crystal slabs with different array patterns are fabricated and characterized. This unique process offers the capability of generating various periodic nanostructures rapidly and inexpensively.

A programmable nanoreplica molding for the fabrication of nanophotonic devices

PubMed Central

Liu, Longju; Zhang, Jingxiang; Badshah, Mohsin Ali; Dong, Liang; Li, Jingjing; Kim, Seok-min; Lu, Meng

2016-01-01

The ability to fabricate periodic structures with sub-wavelength features has a great potential for impact on integrated optics, optical sensors, and photovoltaic devices. Here, we report a programmable nanoreplica molding process to fabricate a variety of sub-micrometer periodic patterns using a single mold. The process utilizes a stretchable mold to produce the desired periodic structure in a photopolymer on glass or plastic substrates. During the replica molding process, a uniaxial force is applied to the mold and results in changes of the periodic structure, which resides on the surface of the mold. Direction and magnitude of the force determine the array geometry, including the lattice constant and arrangement. By stretching the mold, 2D arrays with square, rectangular, and triangular lattice structures can be fabricated. As one example, we present a plasmonic crystal device with surface plasmon resonances determined by the force applied during molding. In addition, photonic crystal slabs with different array patterns are fabricated and characterized. This unique process offers the capability of generating various periodic nanostructures rapidly and inexpensively. PMID:26925828

Growth and microtopographic study of CuInSe{sub 2} single crystals

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

Chauhan, Sanjaysinh M.; Chaki, Sunil, E-mail: sunilchaki@yahoo.co.in; Deshpande, M. P.

2016-05-23

The CuInSe{sub 2} single crystals were grown by chemical vapour transport (CVT) technique using iodine as transporting agent. The elemental composition of the as-grown CuInSe{sub 2} single crystals was determined by energy dispersive analysis of X-ray (EDAX). The unit cell crystal structure and lattice parameters were determined by X-ray diffraction (XRD) technique. The surface microtopographic study of the as-grown CuInSe{sub 2} single crystals surfaces were done to study the defects, growth mechanism, etc. of the CVT grown crystals.

Characterization of the adsorption of water vapor and chlorine on microcrystalline silica

NASA Technical Reports Server (NTRS)

Skiles, J. A.; Wightman, J. P.

1979-01-01

The characterization of water adsorption on silica is necessary to an understanding of how hydrogen chloride interacts with silica. The adsorption as a function of outgas temperatures of silica and as a function of the isotherm temperature was studied. Characterization of the silica structure by infrared analysis, X-ray diffraction and differential scanning calorimetry, surface area determinations, characterization of the sample surface by electron spectroscopy for chemical analysis (ESCA), and determinations of the heat of immersion in water of silica were investigated. The silica with a scanning electron microscope was examined.

Surface microstructures of daisy florets (Asteraceae) and characterization of their anisotropic wetting.

PubMed

Koch, Kerstin; Bennemann, Michael; Bohn, Holger F; Albach, Dirk C; Barthlott, Wilhelm

2013-09-01

The surface microstructures on ray florets of 62 species were characterized and compared with modern phylogenetic data of species affiliation in Asteraceae to determine sculptural patterns and their occurrence in the tribes of Asteraceae. Their wettability was studied to identify structural-induced droplet adhesion, which can be used for the development of artificial surfaces for water harvesting and passive surface water transport. The wettability was characterized by contact angle (CA) and tilt angle measurements, performed on fresh ray florets and their epoxy resin replica. The CAs on ray florets varied between 104° and 156°, but water droplets did not roll off when surface was tilted at 90°. Elongated cell structures and cuticle folding orientated in the same direction as the cell elongation caused capillary forces, leading to anisotropic wetting, with extension of water droplets along the length axis of epidermis cells. The strongest elongation of the droplets was also supported by a parallel, cell-overlapping cuticle striation. In artificial surfaces made of epoxy replica of ray florets, this effect was enhanced. The distribution of the identified four structural types exhibits a strong phylogenetic signal and allows the inference of an evolutionary trend in the modification of floret epidermal cells.

Generation of 3-D surface maps in waste storage silos using a structured light source

NASA Technical Reports Server (NTRS)

Burks, B. L.; Rowe, J. C.; Dinkins, M. A.; Christensen, B.; Selleck, C.; Jacoboski, D.; Markus, R.

1992-01-01

Surface contours inside the large waste storage tanks typical of the Department of Energy (DOE) complex are, in general, highly irregular. In addition to pipes and other pieces of equipment in the tanks, the surfaces may have features such as mounds, fissures, crystalline structures, and mixed solid and liquid forms. Prior to remediation activities, it will be necessary to characterize the waste to determine the most effective remediation approaches. Surface contour data will be required both prior to and during remediation. The use is described of a structured light source to generate 3-D surface contour maps of the interior of waste storage silos at the Feed Materials Production Center at Fernald, OH. The landscape inside these large waste storage tanks bears a strong resemblance to some of the landscapes that might be encountered during lunar or planetary exploration. Hence, these terrestrial 3-D mapping techniques may be directly applicable to extraterrestrial exploration. In further development, it will be demonstrated that these 3-D data can be used for robotic task planning just as 3-D surface contour data of a satellite could be used to plan maintenance tasks for a space-based servicing robot.

Prediction Model for the Carbonation of Post-Repair Materials in Carbonated RC Structures

PubMed Central

Lee, Hyung-Min; Lee, Han-Seung; Singh, Jitendra Kumar

2017-01-01

Concrete carbonation damages the passive film that surrounds reinforcement bars, resulting in their exposure to corrosion. Studies on the prediction of concrete carbonation are thus of great significance. The repair of pre-built reinforced concrete (RC) structures by methods such as remodeling was recently introduced. While many studies have been conducted on the progress of carbonation in newly constructed buildings and RC structures fitted with new repair materials, the prediction of post-repair carbonation has not been considered. In the present study, accelerated carbonation was carried out to investigate RC structures following surface layer repair, in order to determine the carbonation depth. To validate the obtained results, a second experiment was performed under the same conditions to determine the carbonation depth by the Finite Difference Method (FDM) and Finite Element Method (FEM). For the accelerated carbonation experiment, FDM and FEM analyses, produced very similar results, thus confirming that the carbonation depth in an RC structure after surface layer repair can be predicted with accuracy. The specimen repaired using inhibiting surface coating (ISC) had the highest carbonation penetration of 19.81, while this value was the lowest for the corrosion inhibiting mortar (IM) with 13.39 mm. In addition, the carbonation depth predicted by using the carbonation prediction formula after repair indicated that that the analytical and experimental values are almost identical if the initial concentration of Ca(OH)2 is assumed to be 52%. PMID:28772852

Thermal green protein, an extremely stable, nonaggregating fluorescent protein created by structure-guided surface engineering

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

Close, Devin W.; Paul, Craig Don; Langan, Patricia S.

In this paper, we describe the engineering and X-ray crystal structure of Thermal Green Protein (TGP), an extremely stable, highly soluble, non-aggregating green fluorescent protein. TGP is a soluble variant of the fluorescent protein eCGP123, which despite being highly stable, has proven to be aggregation-prone. The X-ray crystal structure of eCGP123, also determined within the context of this paper, was used to carry out rational surface engineering to improve its solubility, leading to TGP. The approach involved simultaneously eliminating crystal lattice contacts while increasing the overall negative charge of the protein. Despite intentional disruption of lattice contacts and introduction ofmore » high entropy glutamate side chains, TGP crystallized readily in a number of different conditions and the X-ray crystal structure of TGP was determined to 1.9 Å resolution. The structural reasons for the enhanced stability of TGP and eCGP123 are discussed. We demonstrate the utility of using TGP as a fusion partner in various assays and significantly, in amyloid assays in which the standard fluorescent protein, EGFP, is undesirable because of aberrant oligomerization.« less

Thermal green protein, an extremely stable, nonaggregating fluorescent protein created by structure-guided surface engineering

DOE PAGES

Close, Devin W.; Paul, Craig Don; Langan, Patricia S.; ...

2015-05-08

In this paper, we describe the engineering and X-ray crystal structure of Thermal Green Protein (TGP), an extremely stable, highly soluble, non-aggregating green fluorescent protein. TGP is a soluble variant of the fluorescent protein eCGP123, which despite being highly stable, has proven to be aggregation-prone. The X-ray crystal structure of eCGP123, also determined within the context of this paper, was used to carry out rational surface engineering to improve its solubility, leading to TGP. The approach involved simultaneously eliminating crystal lattice contacts while increasing the overall negative charge of the protein. Despite intentional disruption of lattice contacts and introduction ofmore » high entropy glutamate side chains, TGP crystallized readily in a number of different conditions and the X-ray crystal structure of TGP was determined to 1.9 Å resolution. The structural reasons for the enhanced stability of TGP and eCGP123 are discussed. We demonstrate the utility of using TGP as a fusion partner in various assays and significantly, in amyloid assays in which the standard fluorescent protein, EGFP, is undesirable because of aberrant oligomerization.« less

SFG analysis of the molecular structures at the surfaces and buried interfaces of PECVD ultralow-dielectric constant pSiCOH

NASA Astrophysics Data System (ADS)

Zhang, Xiaoxian; Myers, John N.; Huang, Huai; Shobha, Hosadurga; Chen, Zhan; Grill, Alfred

2016-02-01

PECVD deposited porous SiCOH with ultralow dielectric constant has been successfully integrated as the insulator in advanced interconnects to decrease the RC delay. The effects of NH3 plasma treatment and the effectiveness of the dielectric repair on molecular structures at the surface and buried interface of a pSiCOH film deposited on top of a SiCNH film on a Si wafer were fully characterized using sum frequency generation vibrational spectroscopy (SFG), supplemented by X-ray photoelectron spectroscopy. After exposure to NH3 plasma for 18 s, about 40% of the methyl groups were removed from the pSiCOH surface, and the average orientation of surface methyl groups tilted more towards the surface. The repair method used here effectively repaired the molecular structures at the pSiCOH surface but did not totally recover the entire plasma-damaged layer. Additionally, simulated SFG spectra with various average orientations of methyl groups at the SiCNH/pSiCOH buried interface were compared with the experimental SFG spectra collected using three different laser input angles to determine the molecular structural information at the SiCNH/pSiCOH buried interface after NH3 plasma treatment and repair. The molecular structures including the coverage and the average orientation of methyl groups at the buried interface were found to be unchanged by NH3 plasma treatment and repair.

Electrostatic energy and screened charge interaction near the surface of metals with different Fermi surface shape

NASA Astrophysics Data System (ADS)

Gabovich, A. M.; Il'chenko, L. G.; Pashitskii, E. A.; Romanov, Yu. A.

1980-04-01

Using the Poisson equation Green function for a self-consistent field in a spatially inhomogeneous system, expressions for the electrostatic energy and screened charge interaction near the surface of a semi-infinite metal and a thin quantizing film are derived. It is shown that the decrease law and Friedel oscillation amplitude of adsorbed atom indirect interaction are determined by the electron spectrum character and the Fermi surface shape. The results obtained enable us to explain, in particular, the submonolayer adsorbed film structure on the W and Mo surfaces.

Propagation of SH waves in an infinite/semi-infinite piezoelectric/piezomagnetic periodically layered structure.

PubMed

Pang, Yu; Liu, Yu-Shan; Liu, Jin-Xi; Feng, Wen-Jie

2016-04-01

In this paper, SH bulk/surface waves propagating in the corresponding infinite/semi-infinite piezoelectric (PE)/piezomagnetic (PM) and PM/PE periodically layered composites are investigated by two methods, the stiffness matrix method and the transfer matrix method. For a semi-infinite PE/PM or PM/PE medium, the free surface is parallel to the layer interface. Both PE and PM materials are assumed to be transversely isotropic solids. Dispersion equations are derived by the stiffness/transfer matrix methods, respectively. The effects of electric-magnetic (ME) boundary conditions at the free surface and the layer thickness ratios on dispersion curves are considered in detail. Numerical examples show that the results calculated by the two methods are the same. The dispersion curves of SH surface waves are below the bulk bands or inside the frequency gaps. The ratio of the layer thickness has an important effect not only on the bulk bands but also on the dispersion curves of SH surface waves. Electric and magnetic boundary conditions, respectively, determine the dispersion curves of SH surface waves for the PE/PM and PM/PE semi-infinite structures. The band structures of SH bulk waves are consistent for the PE/PM and PM/PE structures, however, the dispersive behaviors of SH surface waves are indeed different for the two composites. The realization of the above-mentioned characteristics of SH waves will make it possible to design PE/PM acoustic wave devices with periodical structures and achieve the better performance. Copyright © 2016 Elsevier B.V. All rights reserved.

Modeling and analysis of a large deployable antenna structure

NASA Astrophysics Data System (ADS)

Chu, Zhengrong; Deng, Zongquan; Qi, Xiaozhi; Li, Bing

2014-02-01

One kind of large deployable antenna (LDA) structure is proposed by combining a number of basic deployable units in this paper. In order to avoid vibration caused by fast deployment speed of the mechanism, a braking system is used to control the spring-actuated system. Comparisons between the LDA structure and a similar structure used by the large deployable reflector (LDR) indicate that the former has potential for use in antennas with up to 30 m aperture due to its lighter weight. The LDA structure is designed to form a spherical surface found by the least square fitting method so that it can be symmetrical. In this case, the positions of the terminal points in the structure are determined by two principles. A method to calculate the cable network stretched on the LDA structure is developed, which combines the original force density method and the parabolic surface constraint. Genetic algorithm is applied to ensure that each cable reaches a desired tension, which avoids the non-convergence issue effectively. We find that the pattern for the front and rear cable net must be the same when finding the shape of the rear cable net, otherwise anticlastic surface would generate.

Characterization and reactivity of organic monolayers on gold and platinum surfaces

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

Wu, Chien-Ching

1995-12-06

Purpose is to understand how the mobilization, dielectric, orientation, composition, coverage, and structure of self-assembled organic monolayers on metal surfaces affects the surface reactivities and properties of these films in order to facilitate the construction of desired films. Two model systems were used: tiols at Au and aromatic acids at Pt. Surface analysis methods, including contact angle, electrochemistry, ellipsometry, infrared reflection absorption spectroscopy (IRRAS), and x-ray photospectroscopy, were used to study the self-assembled organic monolayers on Au and Pt. IRRAS, contact angle, and electrochemistry were used to determine the surface pK a of phenylcarboxylic acids and pyridylcarboxylic acids monolayers onmore » Pt. These techniques were also used to determine the orientation of polymethylene chain axis and the carboxylic follow the structural evolution of the chains and end group of the thiolate monolayers during formation. IRRAS was also used to assess the carboxylic acid group in terms of its possible existence as the non-hydrogen-bonded species, the hydrogen-bonded dimeric group, and the hydrogen-bonded polymeric group. These different forms of the end group were also followed vs coverage, as well as the reactivity vs solution pH. IRRAS and contact angle were used to calculate the rate constant of the esterification of carboxylic acid-terminated monolayers on Au.« less

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.

Sum frequency generation and solid-state NMR study of the structure, orientation, and dynamics of polystyrene-adsorbed peptides

PubMed Central

Weidner, Tobias; Breen, Nicholas F.; Li, Kun; Drobny, Gary P.; Castner, David G.

2010-01-01

The power of combining sum frequency generation (SFG) vibrational spectroscopy and solid-state nuclear magnetic resonance (ssNMR) spectroscopy to quantify, with site specificity and atomic resolution, the orientation and dynamics of side chains in synthetic model peptides adsorbed onto polystyrene (PS) surfaces is demonstrated in this study. Although isotopic labeling has long been used in ssNMR studies to site-specifically probe the structure and dynamics of biomolecules, the potential of SFG to probe side chain orientation in isotopically labeled surface-adsorbed peptides and proteins remains largely unexplored. The 14 amino acid leucine-lysine peptide studied in this work is known to form an α-helical secondary structure at liquid-solid interfaces. Selective, individual deuteration of the isopropyl group in each leucine residue was used to probe the orientation and dynamics of each individual leucine side chain of LKα14 adsorbed onto PS. The selective isotopic labeling methods allowed SFG analysis to determine the orientations of individual side chains in adsorbed peptides. Side chain dynamics were obtained by fitting the deuterium ssNMR line shape to specific motional models. Through the combined use of SFG and ssNMR, the dynamic trends observed for individual side chains by ssNMR have been correlated with side chain orientation relative to the PS surface as determined by SFG. This combination provides a more complete and quantitative picture of the structure, orientation, and dynamics of these surface-adsorbed peptides than could be obtained if either technique were used separately. PMID:20628016

RNA-LIM: a novel procedure for analyzing protein/single-stranded RNA propensity data with concomitant estimation of interface structure.

PubMed

Hall, Damien; Li, Songling; Yamashita, Kazuo; Azuma, Ryuzo; Carver, John A; Standley, Daron M

2015-03-01

RNA-LIM is a procedure that can analyze various pseudo-potentials describing the affinity between single-stranded RNA (ssRNA) ribonucleotides and surface amino acids to produce a coarse-grained estimate of the structure of the ssRNA at the protein interface. The search algorithm works by evolving an ssRNA chain, of known sequence, as a series of walks between fixed sites on a protein surface. Optimal routes are found by application of a set of minimal "limiting" restraints derived jointly from (i) selective sampling of the ribonucleotide amino acid affinity pseudo-potential data, (ii) limited surface path exploration by prior determination of surface arc lengths, and (iii) RNA structural specification obtained from a statistical potential gathered from a library of experimentally determined ssRNA structures. We describe the general approach using a NAST (Nucleic Acid Simulation Tool)-like approximation of the ssRNA chain and a generalized pseudo-potential reflecting the location of nucleic acid binding residues. Minimum and maximum performance indicators of the methodology are established using both synthetic data, for which the pseudo-potential defining nucleic acid binding affinity is systematically degraded, and a representative real case, where the RNA binding sites are predicted by the amplified antisense RNA (aaRNA) method. Some potential uses and extensions of the routine are discussed. RNA-LIM analysis programs along with detailed instructions for their use are available on request from the authors. Crown Copyright © 2014. Published by Elsevier Inc. All rights reserved.

Hemocompatibility of poly(vinylidene fluoride) membrane grafted with network-like and brush-like antifouling layer controlled via plasma-induced surface PEGylation.

PubMed

Chang, Yung; Shih, Yu-Ju; Ko, Chao-Yin; Jhong, Jheng-Fong; Liu, Ying-Ling; Wei, Ta-Chin

2011-05-03

In this work, the hemocompatibility of PEGylated poly(vinylidene fluoride) (PVDF) microporous membranes with varying grafting coverage and structures via plasma-induced surface PEGylation was studied. Network-like and brush-like PEGylated layers on PVDF membrane surfaces were achieved by low-pressure and atmospheric plasma treatment. The chemical composition, physical morphology, grafting structure, surface hydrophilicity, and hydration capability of prepared membranes were determined to illustrate the correlations between grafting qualities and hemocompatibility of PEGylated PVDF membranes in contact with human blood. Plasma protein adsorption onto different PEGylated PVDF membranes from single-protein solutions and the complex medium of 100% human plasma were measured by enzyme-linked immunosorbent assay (ELISA) with monoclonal antibodies. Hemocompatibility of the PEGylated membranes was evaluated by the antifouling property of platelet adhesion observed by scanning electron microscopy (SEM) and the anticoagulant activity of the blood coagulant determined by testing plasma-clotting time. The control of grafting structures of PEGylated layers highly regulates the PVDF membrane to resist the adsorption of plasma proteins, the adhesion of platelets, and the coagulation of human plasma. It was found that PVDF membranes grafted with brush-like PEGylated layers presented higher hydration capability with binding water molecules than with network-like PEGylated layers to improve the hemocompatible character of plasma protein and blood platelet resistance in human blood. This work suggests that the hemocompatible nature of grafted PEGylated polymers by controlling grafting structures gives them great potential in the molecular design of antithrombogenic membranes for use in human blood.

Influence of Carbon Nanotubes on the Structure Formation of Cement Matrix

NASA Astrophysics Data System (ADS)

Petrunin, S.; Vaganov, V.; Reshetniak, V.; Zakrevskaya, L.

2015-11-01

The potential of application of CNTs as a reinforcing agent in cement composites is governed by their unique mechanical and electronic properties. The analysis of concrete strength changes under CNTs introduction shows non-uniformity and sometimes inconsistency of results. Due to the fact that CNTs influence the hydration kinetics, structure and phase composition of concrete, an idea concerning the importance of interaction between the surface of CNTs and hydrate ions formed by the dissolution of the clinker phases has been suggested. In this paper, the theoretical and experimental study of interaction between hydrate ions and CNTs surface is discussed. Reference nanotubes and nanotubes functionalized by carboxylic groups are used in this research. Phase composition was determined by X-Ray analysis according to the Rietveld method. It was found that the presence of oxygen-containing functional groups on CNTs surface leads to intensification of the hydration process and increase in concentration of C-S-H gel from 65.9% to 74.4%. Special attention is usually paid to interactions between Ca2+ ions and CNTs, because the hardening rate and structure of cement stone are determined by principle of Ca2+ localization in the solution. In this paper the possible binding mechanisms are discussed. Based on the experimental results, the hypothesis regarding the formation of cement composite structure for different CNTs surface functionalizations is considered. According to this hypothesis, the CNTs act as the centers of crystallization for hydration products contributing to the acceleration of hydration, increase of the concentration of C-S-H gel and strength improvement of CNTs based composites.

Morphological driven photocatalytic activity of ZnO nanostructures

NASA Astrophysics Data System (ADS)

Abbas, Khaldoon N.; Bidin, Noriah

2017-02-01

Using a simple combination of pulse laser ablation in liquid and hydrothermal (PLAL-H) approaches, we control the morphology of ZnO nanostructures (ZNSs) to determine the feasibility of their photocatalytic efficacy. These ZNSs are deposited on Si (100) substrates and two different morphologies are achieved. In this synergistic approach, PLAL synthesized NSs are used as a nutrient solution with different pH for further hydrothermal treatment at 110 °C under varying growth time (5, 30 and 60 min). Surface morphology, structure, composition, and optical characteristics of the prepared ZNSs are determined using FESEM, XRD, FTIR and Photoluminescence (PL) and UV-vis absorption measurements. The morphology revealed remarkable transformation from nanorods (NRs)/nanoflowers (NFs) (at pH 7.6) to nanoparticles (NPs)-like (at pH 10.5) structure. XRD patterns showed better polycrystallinity for NPs with enlarged band gap than NR/NF-like structures. Both PL and UV-vis spectral analysis of ZNPs exhibited higher surface area and deep level defects density dependent morphology, where the nutrient pH and growth time variation are found to play a significant role towards structural evolution. Furthermore, the photocatalytic activities of, such ZNSs are evaluated via sunlight driven photo-degradation of methylene blue (MB) dye. The photocatalytic efficiency of ZNPs is demonstrated to be much superior (97.4%) than ZNRs/ZNFs-like morphology (86%). Such enhanced photocatalytic activities of as-synthesized ZNPs is attributed to the synergism of the improved surface area and defects density, which is useful for promoting the adsorption of the MB dye and suppressed surface recombination of photo-generated charge carriers.

Morphological, structural, and chemical effects in response of novel carbide derived carbon sensor to NH3, N2O, and air.

PubMed

Adu, Kofi W; Li, Qixiu; Desai, Sharvil C; Sidorov, Anton N; Sumanasekera, Gamini U; Lueking, Angela D

2009-01-06

The response of two carbide derived carbons (CDCs) films to NH(3), N(2)O, and room air is investigated by four probe resistance at room temperature and pressures up to 760 Torr. The two CDC films were synthesized at 600 (CDC-600) and 1000 degrees C (CDC-1000) to vary the carbon morphology from completely amorphous to more ordered, and determine the role of structure, surface area, and porosity on sensor response. Sensor response time followed kinetic diameter and indicated a more ordered carbon structure slowed response due to increased tortuosity caused by the formation of graphitic layers at the particle fringe. Steady state sensor response was greater for the less-ordered material, despite its decreased surface area, decreased micropore volume, and less favorable surface chemistry, suggesting carbon structure is a stronger predictor of sensor response than surface chemistry. The lack of correlation between adsorption of the probe gases and sensor response suggests chemical interaction (charge transfer) drive sensor response within the material; N(2)O response, in particular, did not follow simple adsorption behavior. Based on Raman and FTIR characterization, carbon morphology (disorder) appeared to be the determining factor in overall sensor response, likely due to increased charge transfer between gases and carbon defects of amorphous or disordered regions. The response of the amorphous CDC-600 film to NH(3) was 45% without prior oxidation, showing amorphous CDCs have promise as chemical sensors without additional pretreatment common to other carbon sensors.

On Topological Indices of Certain Dendrimer Structures

NASA Astrophysics Data System (ADS)

Aslam, Adnan; Bashir, Yasir; Ahmad, Safyan; Gao, Wei

2017-05-01

A topological index can be considered as transformation of chemical structure in to real number. In QSAR/QSPR study, physicochemical properties and topological indices such as Randić, Zagreb, atom-bond connectivity ABC, and geometric-arithmetic GA index are used to predict the bioactivity of chemical compounds. Dendrimers are highly branched, star-shaped macromolecules with nanometer-scale dimensions. Dendrimers are defined by three components: a central core, an interior dendritic structure (the branches), and an exterior surface with functional surface groups. In this paper we determine generalised Randić, general Zagreb, general sum-connectivity indices of poly(propyl) ether imine, porphyrin, and zinc-Porphyrin dendrimers. We also compute ABC and GA indices of these families of dendrimers.

Broadband multiple responses of surface modes in quasicrystalline plasmonic structure

PubMed Central

Yuan, Haiming; Jiang, Xiangqian; Huang, Feng; Sun, Xiudong

2016-01-01

We numerically study the multiple excitation of surface modes in 2D photonic quasicrystal/metal/substrate structure. An improved rigorous coupled wave analysis method that can handle the quasicrystalline structure is presented. The quasicrystalline lattice, which refers to Penrose tiling in this paper, is generated by the cut-and-project method. The normal incidence spectrum presents a broadband multiple responses property. We find that the phase matching condition determines the excitation frequency for a given incident angle, while the depth of the reflection valley depends on the incident polarization. The modes will split into several sub-modes at oblique incidence, which give rise to the appearance of more responses on the spectrum. PMID:27492782

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.

Reverse Non-Equilibrium Molecular Dynamics Demonstrate That Surface Passivation Controls Thermal Transport at Semiconductor-Solvent Interfaces.

PubMed

Hannah, Daniel C; Gezelter, J Daniel; Schaller, Richard D; Schatz, George C

2015-06-23

We examine the role played by surface structure and passivation in thermal transport at semiconductor/organic interfaces. Such interfaces dominate thermal transport in semiconductor nanomaterials owing to material dimensions much smaller than the bulk phonon mean free path. Utilizing reverse nonequilibrium molecular dynamics simulations, we calculate the interfacial thermal conductance (G) between a hexane solvent and chemically passivated wurtzite CdSe surfaces. In particular, we examine the dependence of G on the CdSe slab thickness, the particular exposed crystal facet, and the extent of surface passivation. Our results indicate a nonmonotonic dependence of G on ligand-grafting density, with interfaces generally exhibiting higher thermal conductance for increasing surface coverage up to ∼0.08 ligands/Å(2) (75-100% of a monolayer, depending on the particular exposed facet) and decreasing for still higher coverages. By analyzing orientational ordering and solvent penetration into the ligand layer, we show that a balance of competing effects is responsible for this nonmonotonic dependence. Although the various unpassivated CdSe surfaces exhibit similar G values, the crystal structure of an exposed facet nevertheless plays an important role in determining the interfacial thermal conductance of passivated surfaces, as the density of binding sites on a surface determines the ligand-grafting densities that may ultimately be achieved. We demonstrate that surface passivation can increase G relative to a bare surface by roughly 1 order of magnitude and that, for a given extent of passivation, thermal conductance can vary by up to a factor of ∼2 between different surfaces, suggesting that appropriately tailored nanostructures may direct heat flow in an anisotropic fashion for interface-limited thermal transport.

Determination of the Microscopic Structure of Surface and Overlayers, Adsorbate-Adsorbate Interaction Energies, and Rates of Surface Processes.

DTIC Science & Technology

1982-12-28

molecular beam-surface scattering, high pressure microreactor , heterogeneous catalysis. :116. AmTRAC? ’CAuI1ae 4111, 8ee 1 111 It oesey -1lP d ify by...Crystallography.. . ..... ....................... 4 11. Design and Construction of a High Pressure Catalvtic Microreactor ... microreactor has been designed and constructed. This micro- reactor will be a useful adjunct to the molecular beam machine since in the former overall

Contact and Impact Dynamic Modeling Capabilities of LS-DYNA for Fluid-Structure Interaction Problems

DTIC Science & Technology

2010-12-02

rigid sphere in a vertical water entry,” Applied Ocean Research, 13(1), pp. 43-48. Monaghan, J.J., 1994. “ Simulating free surface flows with SPH ...The kinematic free surface condition was used to determine the intersection between the free surface and the body in the outer flow domain...and the results were compared with analytical and numerical predictions. The predictive capability of ALE and SPH features of LS-DYNA for simulation

Direct ambient noise tomography for 3-D near surface shear velocity structure: methodology and applications

NASA Astrophysics Data System (ADS)

Yao, H.; Fang, H.; Li, C.; Liu, Y.; Zhang, H.; van der Hilst, R. D.; Huang, Y. C.

2014-12-01

Ambient noise tomography has provided essential constraints on crustal and uppermost mantle shear velocity structure in global seismology. Recent studies demonstrate that high frequency (e.g., ~ 1 Hz) surface waves between receivers at short distances can be successfully retrieved from ambient noise cross-correlation and then be used for imaging near surface or shallow crustal shear velocity structures. This approach provides important information for strong ground motion prediction in seismically active area and overburden structure characterization in oil and gas fields. Here we propose a new tomographic method to invert all surface wave dispersion data for 3-D variations of shear wavespeed without the intermediate step of phase or group velocity maps.The method uses frequency-dependent propagation paths and a wavelet-based sparsity-constrained tomographic inversion. A fast marching method is used to compute, at each period, surface wave traveltimes and ray paths between sources and receivers. This avoids the assumption of great-circle propagation that is used in most surface wave tomographic studies, but which is not appropriate in complex media. The wavelet coefficients of the velocity model are estimated with an iteratively reweighted least squares (IRLS) algorithm, and upon iterations the surface wave ray paths and the data sensitivity matrix are updated from the newly obtained velocity model. We apply this new method to determine the 3-D near surface wavespeed variations in the Taipei basin of Taiwan, Hefei urban area and a shale and gas production field in China using the high-frequency interstation Rayleigh wave dispersion data extracted from ambient noisecross-correlation. The results reveal strong effects of off-great-circle propagation of high-frequency surface waves in these regions with above 30% shear wavespeed variations. The proposed approach is more efficient and robust than the traditional two-step surface wave tomography for imaging complex structures. In the future, approximate 3-D sensitivity kernels for dispersion data will be incorporated to account for finite-frequency effect of surface wave propagation. In addition, our approach provides a consistent framework for joint inversion of surface wave dispersion and body wave traveltime data for 3-D Vp and Vs structures.

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

Theoretical study on the adsorption and relative stability of conformers of L-ascorbic acid on γ - alumina (100) surface

NASA Astrophysics Data System (ADS)

Mozaffari Majd, M.; Dabbagh, H. A.; Farrokhpour, H.; Najafi Chermahini, A.

2017-11-01

The adsorption energies (Eads) and relative stabilities of selected conformers of the most stable tautomer of L-ascorbic acid (vitamin C) on the dehydroxylated γ-alumina (100) surface were calculated in both gas phase and solvent (water) using the density functional theory (DFT) method. The selected conformers were related to the different rotational angles of OH groups of L-ascorbic acid. The conformational analysis of bare tautomer in both gas and water showed that the conformer No.20 (conf. 20) and 13 (conf. 13) with the dihedral angles of H15sbnd O10sbnd C11sbnd C9 (-73°) and H20sbnd O19sbnd C9sbnd C11 (-135°) were the most stable and unstable conformers, respectively. The performed calculations in the presence of surface showed that the interaction of the conformers with the surface changes their relative stabilities and structures in both gas phase and water. The Ead of each conformer was calculated and it was determined that conf. 8 and conf. 16 have the highest value of Ead in the gas phase (-62.56 kcal/mol) and water (-54.44 kcal/mol), respectively. The optimized structure of each conformer on the surface and the number of hydrogen bonds between it and surface along with their bond lengths were determined.

Fine-scale delineation of the location of and relative ground shaking within the San Andreas Fault zone at San Andreas Lake, San Mateo County, California

USGS Publications Warehouse

Catchings, R.D.; Rymer, M.J.; Goldman, M.R.; Prentice, C.S.; Sickler, R.R.

2013-01-01

The San Francisco Public Utilities Commission is seismically retrofitting the water delivery system at San Andreas Lake, San Mateo County, California, where the reservoir intake system crosses the San Andreas Fault (SAF). The near-surface fault location and geometry are important considerations in the retrofit effort. Because the SAF trends through highly distorted Franciscan mélange and beneath much of the reservoir, the exact trace of the 1906 surface rupture is difficult to determine from surface mapping at San Andreas Lake. Based on surface mapping, it also is unclear if there are additional fault splays that extend northeast or southwest of the main surface rupture. To better understand the fault structure at San Andreas Lake, the U.S. Geological Survey acquired a series of seismic imaging profiles across the SAF at San Andreas Lake in 2008, 2009, and 2011, when the lake level was near historical lows and the surface traces of the SAF were exposed for the first time in decades. We used multiple seismic methods to locate the main 1906 rupture zone and fault splays within about 100 meters northeast of the main rupture zone. Our seismic observations are internally consistent, and our seismic indicators of faulting generally correlate with fault locations inferred from surface mapping. We also tested the accuracy of our seismic methods by comparing our seismically located faults with surface ruptures mapped by Schussler (1906) immediately after the April 18, 1906 San Francisco earthquake of approximate magnitude 7.9; our seismically determined fault locations were highly accurate. Near the reservoir intake facility at San Andreas Lake, our seismic data indicate the main 1906 surface rupture zone consists of at least three near-surface fault traces. Movement on multiple fault traces can have appreciable engineering significance because, unlike movement on a single strike-slip fault trace, differential movement on multiple fault traces may exert compressive and extensional stresses on built structures within the fault zone. Such differential movement and resulting distortion of built structures appear to have occurred between fault traces at the gatewell near the southern end of San Andreas Lake during the 1906 San Francisco earthquake (Schussler, 1906). In addition to the three fault traces within the main 1906 surface rupture zone, our data indicate at least one additional fault trace (or zone) about 80 meters northeast of the main 1906 surface rupture zone. Because ground shaking also can damage structures, we used fault-zone guided waves to investigate ground shaking within the fault zones relative to ground shaking outside the fault zones. Peak ground velocity (PGV) measurements from our guided-wave study indicate that ground shaking is greater at each of the surface fault traces, varying with the frequency of the seismic data and the wave type (P versus S). S-wave PGV increases by as much as 5–6 times at the fault traces relative to areas outside the fault zone, and P-wave PGV increases by as much as 3–10 times. Assuming shaking increases linearly with increasing earthquake magnitude, these data suggest strong shaking may pose a significant hazard to built structures that extend across the fault traces. Similarly complex fault structures likely underlie other strike-slip faults (such as the Hayward, Calaveras, and Silver Creek Faults) that intersect structures of the water delivery system, and these fault structures similarly should be investigated.

Advances in the Surface Renewal Flux Measurement Method

NASA Astrophysics Data System (ADS)

Shapland, T. M.; McElrone, A.; Paw U, K. T.; Snyder, R. L.

2011-12-01

The measurement of ecosystem-scale energy and mass fluxes between the planetary surface and the atmosphere is crucial for understanding geophysical processes. Surface renewal is a flux measurement technique based on analyzing the turbulent coherent structures that interact with the surface. It is a less expensive technique because it does not require fast-response velocity measurements, but only a fast-response scalar measurement. It is therefore also a useful tool for the study of the global cycling of trace gases. Currently, surface renewal requires calibration against another flux measurement technique, such as eddy covariance, to account for the linear bias of its measurements. We present two advances in the surface renewal theory and methodology that bring the technique closer to becoming a fully independent flux measurement method. The first advance develops the theory of turbulent coherent structure transport associated with the different scales of coherent structures. A novel method was developed for identifying the scalar change rate within structures at different scales. Our results suggest that for canopies less than one meter in height, the second smallest coherent structure scale dominates the energy and mass flux process. Using the method for resolving the scalar exchange rate of the second smallest coherent structure scale, calibration is unnecessary for surface renewal measurements over short canopies. This study forms the foundation for analysis over more complex surfaces. The second advance is a sensor frequency response correction for measuring the sensible heat flux via surface renewal. Inexpensive fine-wire thermocouples are frequently used to record high frequency temperature data in the surface renewal technique. The sensible heat flux is used in conjunction with net radiation and ground heat flux measurements to determine the latent heat flux as the energy balance residual. The robust thermocouples commonly used in field experiments underestimate the sensible heat flux, yielding results that are less than 50% of the sensible heat flux measured with finer sensors. We present the methodology for correcting the thermocouple signal to avoid underestimating the heat flux at both the smallest and the second smallest coherent structure scale.

Fabrication of rippled surfaces for diffraction gratings by plastic deformation of platinum foils and metallic glasses

NASA Astrophysics Data System (ADS)

Korsukov, V. E.; Malygin, G. A.; Korsukova, M. M.; Nyapshaev, I. A.; Obidov, B. A.

2015-12-01

Thin platinum foils and metallic glass ribbons with a fractal surface consisting of different-scale unidirectionally oriented ripples have been fabricated using special thermoplastic processing. The general fractal dimension of the rippled surface and dimensions along and across the ripples have been measured. The optical spectra of a PRK-4 lamp using rippled Pt(111) foils as reflective diffraction gratings have been determined. A model describing the mechanism of the formation of surface unidirectional fractal structures during deformation has been proposed.

Electrical characterizations of MIS structures based on variable-gap n(p)-HgCdTe grown by MBE on Si(0 1 3) substrates

NASA Astrophysics Data System (ADS)

Voitsekhovskii, A. V.; Nesmelov, S. N.; Dzyadukh, S. M.; Varavin, V. S.; Dvoretskii, S. A.; Mikhailov, N. N.; Yakushev, M. V.; Sidorov, G. Yu.

2017-12-01

Metal-insulator-semiconductor (MIS) structures based on n(p)-Hg1-xCdxTe (x = 0.22-0.40) with near-surface variable-gap layers were grown by the molecular-beam epitaxy (MBE) technique on the Si (0 1 3) substrates. Electrical properties of MIS structures were investigated experimentally at various temperatures (9-77 K) and directions of voltage sweep. The ;narrow swing; technique was used to determine the spectra of fast surface states with the exception of hysteresis effects. It is established that the density of fast surface states at the MCT/Al2O3 interface at a minimum does not exceed 3 × 1010 eV-1 × cm-2. For MIS structures based on n-MCT/Si(0 1 3), the differential resistance of the space-charge region in strong inversion mode in the temperature range 50-90 K is limited by the Shockley-Read-Hall generation in the space-charge region.

Hirshfeld surface analyses and crystal structures of supramolecular self-assembly thiourea derivatives directed by non-covalent interactions

NASA Astrophysics Data System (ADS)

Gumus, Ilkay; Solmaz, Ummuhan; Binzet, Gun; Keskin, Ebru; Arslan, Birdal; Arslan, Hakan

2018-04-01

The novel N-(bis(3,5-dimethoxybenzyl)carbamothioyl)-4-R-benzamide (R: H, Cl, CH3 and OCH3) compounds have been synthesized and characterized by FT-IR, 1H NMR and 13C NMR spectroscopy. Their crystal structures were also determined by single-crystal X-ray diffraction studies. Hirshfeld surfaces analysis and their associated two dimensional fingerprint plots of compounds were used as theoretical approach to assess driving force for crystal structure formation via the intermolecular interactions in the crystal lattices of synthesized compounds. The study of X-ray single crystal diffraction and Hirshfeld surfaces analysis of the prepared compounds shows that hydrogen bonding and other weaker interactions such as Nsbnd H⋯S, weak Csbnd H⋯S, Csbnd H⋯O, Csbnd H⋯N and Csbnd H···π intermolecular interactions and π-π stacking, among molecules of synthesized compounds participate in a cooperative way to stabilize the supramolecular structures.

Eggshell structure in Caiman latirostris eggs improves embryo survival during nest inundation.

PubMed

Cedillo-Leal, César; Simoncini, Melina S; Leiva, Pamela M L; Larriera, Alejandro; Lang, Jeffrey W; Piña, Carlos I

2017-05-17

Egg inundation often results in poor hatching success in crocodylians. However, how tolerant eggs are to submergence, and/or how eggshell ultrastructure may affect embryo survival when inundated, are not well understood. In this study, our objective was to determine if embryo survival in Caiman latirostris is affected by eggshell surface roughness, when eggs are submerged under water. Tolerance to inundation was tested early (day 30) versus late (day 60) in development, using eight clutches (four per time treatments), subdivided into four groups: ( N = 9 per clutch per treatment; 9 × 4 = 36 eggs per group). 'Rough' eggshell represented the natural, unmodified eggshell surface structure. 'Smooth' eggshell surface structure was created by mechanically sanding the natural rough surface to remove surface columnar elements and secondary layer features, e.g. irregularities that result in 'roughness'. When inundated by submerging eggs under water for 10 h at day 30, 'smooth' eggshell structure resulted in more than twice as many dead embryos (16 versus 6, smooth versus rough; N = 36), and fewer than half as many healthy embryos (6 versus 13, smooth versus rough, respectively; N = 36). By contrast, at day 60, inundation resulted in very low hatching success, regardless of eggshell surface structure. Only two hatchlings survived the inundation, notably in the untreated group with intact, rough eggshells. Inundation produced a high rate of malformations (58% at day 30), but did not affect hatchling size. Our results indicate that eggshell roughness enhances embryo survival when eggs are inundated early in development, but not late in development. Apparently, the natural surface 'roughness' entraps air bubbles at the eggshell surface during inundation, thereby facilitating gas exchange through the eggshell even when the egg is submerged under water. © 2017 The Author(s).

Deformations of super Riemann surfaces

NASA Astrophysics Data System (ADS)

Ninnemann, Holger

1992-11-01

Two different approaches to (Kostant-Leites-) super Riemann surfaces are investigated. In the local approach, i.e. glueing open superdomains by superconformal transition functions, deformations of the superconformal structure are discussed. On the other hand, the representation of compact super Riemann surfaces of genus greater than one as a fundamental domain in the Poincaré upper half-plane provides a simple description of super Laplace operators acting on automorphic p-forms. Considering purely odd deformations of super Riemann surfaces, the number of linear independent holomorphic sections of arbitrary holomorphic line bundles will be shown to be independent of the odd moduli, leading to a simple proof of the Riemann-Roch theorem for compact super Riemann surfaces. As a further consequence, the explicit connections between determinants of super Laplacians and Selberg's super zeta functions can be determined, allowing to calculate at least the 2-loop contribution to the fermionic string partition function.

Machupo Virus Glycoprotein Determinants for Human Transferrin Receptor 1 Binding and Cell Entry

DTIC Science & Technology

2011-07-01

conserved residues mapping to the surface of the determined MACV GP1 crystal structure (DNAStar Lasergene Software ). We identified ten residues of...2010) http://www3.niaid.nih.gov/topics/ BiodefenseRelated/Biodefense/research/CatA.htm. 8. Peters CJ, Kuehne RW, Mercado RR, Le Bow RH, Spertzel RO, et

In silico analysis of surface structure variation of PCV2 capsid resulting from loop mutations of its capsid protein (Cap)

PubMed Central

Wang, Aibing; Zhang, Lijie; Khayat, Reza

2016-01-01

Outbreaks of porcine circovirus (PCV) type 2 (PCV2)-associated diseases have caused substantial economic losses worldwide in the last 20 years. The PCV capsid protein (Cap) is the sole structural protein and main antigenic determinant of this virus. In this study, not only were phylogenetic trees reconstructed, but variations of surface structure of the PCV capsid were analysed in the course of evolution. Unique surface patterns of the icosahedral fivefold axes of the PCV2 capsid were identified and characterized, all of which were absent in PCV type 1 (PCV1). Icosahedral fivefold axes, decorated with Loops BC, HI and DE, were distinctly different between PCV2 and PCV1. Loops BC, determining the outermost surface around the fivefold axes of PCV capsids, had limited homology between Caps of PCV1 and PCV2. A conserved tyrosine phosphorylation motif in Loop HI that might be recognized by non-receptor tyrosine kinase(s) in vivo was present only in PCV2. Particularly, the concurrent presence of 60 pairs of the conserved tyrosine and a canonical PXXP motif on the PCV2 capsid surface could be a mechanism for PXXP motif binding to and activation of an SH3-domain-containing tyrosine kinase in host cells. Additionally, a conserved cysteine in Loop DE of the PCV2 Cap was substituted by an arginine in PCV1, indicating potentially distinct assembly mechanisms of the capsid in vitro between PCV1 and PCV2. Therefore, these unique patterns on the PCV2 capsid surface, absent in PCV1 isolates, might be related to cell entry, virus function and pathogenesis. PMID:27902320

In silico analysis of surface structure variation of PCV2 capsid resulting from loop mutations of its capsid protein (Cap).

PubMed

Wang, Naidong; Zhan, Yang; Wang, Aibing; Zhang, Lijie; Khayat, Reza; Yang, Yi

2016-12-01

Outbreaks of porcine circovirus (PCV) type 2 (PCV2)-associated diseases have caused substantial economic losses worldwide in the last 20 years. The PCV capsid protein (Cap) is the sole structural protein and main antigenic determinant of this virus. In this study, not only were phylogenetic trees reconstructed, but variations of surface structure of the PCV capsid were analysed in the course of evolution. Unique surface patterns of the icosahedral fivefold axes of the PCV2 capsid were identified and characterized, all of which were absent in PCV type 1 (PCV1). Icosahedral fivefold axes, decorated with Loops BC, HI and DE, were distinctly different between PCV2 and PCV1. Loops BC, determining the outermost surface around the fivefold axes of PCV capsids, had limited homology between Caps of PCV1 and PCV2. A conserved tyrosine phosphorylation motif in Loop HI that might be recognized by non-receptor tyrosine kinase(s) in vivo was present only in PCV2. Particularly, the concurrent presence of 60 pairs of the conserved tyrosine and a canonical PXXP motif on the PCV2 capsid surface could be a mechanism for PXXP motif binding to and activation of an SH3-domain-containing tyrosine kinase in host cells. Additionally, a conserved cysteine in Loop DE of the PCV2 Cap was substituted by an arginine in PCV1, indicating potentially distinct assembly mechanisms of the capsid in vitro between PCV1 and PCV2. Therefore, these unique patterns on the PCV2 capsid surface, absent in PCV1 isolates, might be related to cell entry, virus function and pathogenesis.

Structural properties of oligonucleotide monolayers on gold surfaces probed by fluorescence investigations.

PubMed

Rant, Ulrich; Arinaga, Kenji; Fujita, Shozo; Yokoyama, Naoki; Abstreiter, Gerhard; Tornow, Marc

2004-11-09

We present optical investigations on the conformation of oligonucleotide layers on Au surfaces. Our studies concentrate on the effect of varying surface coverage densities on the structural properties of layers of 12- and 24mer single-stranded DNA, tethered to the Au surface at one end while being labeled with a fluorescent marker at the opposing end. The distance-dependent energy transfer from the marker dye to the metal surface, which causes quenching of the observed fluorescence, is used to provide information on the orientation of the DNA strands relative to the surface. Variations in the oligonucleotide coverage density, as determined from electrochemical quantification, over 2 orders of magnitude are achieved by employing different preparation conditions. The observed enhancement in fluorescence intensity with increasing DNA coverage can be related to a model involving mutual steric interactions of oligonucleotides on the surface, as well as fluorescence quenching theory. Finally, the applicability of the presented concepts for investigations of heterogeneous monolayers is demonstrated by means of studying the coadsorption of mercaptohexanol onto DNA-modified Au surfaces.

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

Osipiuk, J.; Gornicki, P.; Maj, L.

The structure of the YlxR protein of unknown function from Streptococcus pneumonia was determined to 1.35 Angstroms. YlxR is expressed from the nusA/infB operon in bacteria and belongs to a small protein family (COG2740) that shares a conserved sequence motif GRGA(Y/W). The family shows no significant amino-acid sequence similarity with other proteins. Three-wavelength diffraction MAD data were collected to 1.7 Angstroms from orthorhombic crystals using synchrotron radiation and the structure was determined using a semi-automated approach. The YlxR structure resembles a two-layer {alpha}/{beta} sandwich with the overall shape of a cylinder and shows no structural homology to proteins of knownmore » structure. Structural analysis revealed that the YlxR structure represents a new protein fold that belongs to the {alpha}-{beta} plait superfamily. The distribution of the electrostatic surface potential shows a large positively charged patch on one side of the protein, a feature often found in nucleic acid-binding proteins. Three sulfate ions bind to this positively charged surface. Analysis of potential binding sites uncovered several substantial clefts, with the largest spanning 3/4 of the protein. A similar distribution of binding sites and a large sharply bent cleft are observed in RNA-binding proteins that are unrelated in sequence and structure. It is proposed that YlxR is an RNA-binding protein.« less

Streptococcus pneumonia YlxR at 1.35 A shows a putative new fold.

PubMed

Osipiuk, J; Górnicki, P; Maj, L; Dementieva, I; Laskowski, R; Joachimiak, A

2001-11-01

The structure of the YlxR protein of unknown function from Streptococcus pneumonia was determined to 1.35 A. YlxR is expressed from the nusA/infB operon in bacteria and belongs to a small protein family (COG2740) that shares a conserved sequence motif GRGA(Y/W). The family shows no significant amino-acid sequence similarity with other proteins. Three-wavelength diffraction MAD data were collected to 1.7 A from orthorhombic crystals using synchrotron radiation and the structure was determined using a semi-automated approach. The YlxR structure resembles a two-layer alpha/beta sandwich with the overall shape of a cylinder and shows no structural homology to proteins of known structure. Structural analysis revealed that the YlxR structure represents a new protein fold that belongs to the alpha-beta plait superfamily. The distribution of the electrostatic surface potential shows a large positively charged patch on one side of the protein, a feature often found in nucleic acid-binding proteins. Three sulfate ions bind to this positively charged surface. Analysis of potential binding sites uncovered several substantial clefts, with the largest spanning 3/4 of the protein. A similar distribution of binding sites and a large sharply bent cleft are observed in RNA-binding proteins that are unrelated in sequence and structure. It is proposed that YlxR is an RNA-binding protein.

Investigation of surface properties of pristine and γ-irradiated PAN-based carbon fibers: Effects of fiber instinct structure and radiation medium

NASA Astrophysics Data System (ADS)

Liu, Liangsen; Wu, Fan; Yao, Hongwei; Shi, Jie; Chen, Lei; Xu, Zhiwei; Deng, Hui

2015-05-01

The different rules for γ-ray modifications of carbon fiber (CF) surface were found in previous literature, and the contributing factors were not clear. To investigate the effects of fiber instinct structure and radiation medium on surface modification of CFs in γ-ray irradiation, argon atmosphere (Ar) and epoxy chloropropane (ECP) were chosen as the irradiation media for T300, T400, T700, T800 and T1000, respectively. Based on the Raman spectroscopy and specific surface area results, changes of surface graphitization and roughness depended on the fiber instinct structure after irradiation. The graphitization of T300, T400 and T800 with low graphitization and rough surface was increased after irradiation, while that of T700 and T1000 with high graphite degree and smooth surface was decreased. Specific surface areas of low-graphitization CFs (T300, T400 and T800) were changed clearly, while those of high-graphitization CFs (T700 and T1000) remained almost unchanged after irradiation. X-ray photoelectron spectroscopy provided the evidence that the surface chemistry change after irradiation was determined by the type of the irradiation medium. The oxygen ratio of CFs irradiated in Ar was decreased while that of CFs irradiated in ECP was increased with Cl element detected. Surface free energy of all CFs was improved obviously after irradiation, and CFs irradiated in ECP had higher surface free energy compared with CFs irradiated in Ar.

Two-Dimensional Wetting Transition Modeling with the Potts Model

NASA Astrophysics Data System (ADS)

Lopes, Daisiane M.; Mombach, José C. M.

2017-12-01

A droplet of a liquid deposited on a surface structured in pillars may have two states of wetting: (1) Cassie-Baxter (CB), the liquid remains on top of the pillars, also known as heterogeneous wetting, or (2) Wenzel, the liquid fills completely the cavities of the surface, also known as homogeneous wetting. Studies show that between these two states, there is an energy barrier that, when overcome, results in the transition of states. The transition can be achieved by changes in geometry parameters of the surface, by vibrations of the surface or by evaporation of the liquid. In this paper, we present a comparison of two-dimensional simulations of the Cassie-Wenzel transition on pillar-structured surfaces using the cellular Potts model (CPM) with studies performed by Shahraz et al. In our work, we determine a transition diagram by varying the surface parameters such as the interpillar distance ( G) and the pillar height ( H). Our results were compared to those obtained by Shahraz et al. obtaining good agreement.

Status and directions of modified tribological surfaces by ion processes

NASA Technical Reports Server (NTRS)

Spalvins, Talivaldis

1988-01-01

An overview is presented of recent advances in modifying contacting surfaces in motion by the various ion assisted surface coating/modification processes to reduce and control tribological failures. The ion assisted coating processes and the surface modification processes offer the greatest potential to custom tailor and optimize the tribological performance. Hard, wear resistant and low shear coatings deposited by the ion assisted processes are discussed. Primarily the recent advances of sputtered MoS2 ion plated Au, Ag, Pb lubricating films and sputtered and ion plated hard, wear resistant TiN, HfN, TiC films are described in terms of structural property performance interrelationships which lead to improved adhesion, cohesion, nucleation, morphological growth, density, film thickness as determined by structural and chemical characterization and frictional and wear behavior. Also, the recent tribological advances using the surface modification processes such as ion implantation, ion beam mixing is discussed with emphasis on the development of lubricous high temperature ceramic surfaces.

Hierarchical Structure and Multifunctional Surface Properties of Carnivorous Pitcher Plants Nepenthes

NASA Astrophysics Data System (ADS)

Hsu, Chiao-Peng; Lin, Yu-Min; Chen, Po-Yu

2015-04-01

Carnivorous pitcher plants of the genus Nepenthes have evolved specialized leaves fulfilling the multi-functions of attracting, capturing, retaining and digesting the prey, mostly arthropods. Different capturing mechanisms have been proposed and discussed in previous works. The most important capture mechanism is the unique super-hydrophilic surface properties of the peristome. The combination of a hierarchical surface structure and nectar secretions results in an exceptional water-lubricated trapping system. Anisotropic and unidirectional wettability is attributed to the ridge-like surface and epidermal folding. The three-dimensional plate-like wax crystals in the hydrophobic waxy zone can further prevent the prey from escaping. The captured prey are then digested in the hydrophilic digestive zone. The hybrid species Nepenthes × Miranda was investigated in this study. The surface morphology and hierarchical microstructure were characterized by scanning electron microscope. Contact angle measurement and wetting efficiency tests were performed to determine the wettability of the peristome under fresh, nectar-free and sucrose-coated conditions with controlled temperature and humidity. The results showed that sucrose-coated peristome surfaces possess the best wetting efficiency. The structure-property-function relationship and the capturing mechanism of Nepenthes were elucidated, which could further lead to the design and synthesis of novel bio-inspired surfaces and potential applications.

New Generation Materials and Structures for Nanophotonics and Nanoelectronics

DTIC Science & Technology

2006-04-30

been investigated using thermogravimetric analysis and FTIR spectroscopy. The nanoparticles appear to have excess surfactants on their surface, but...processes. We continued analysis of the vibrational modes of the InP/II- VI core-shell nanoparticles determined by IR and Raman studies, and initiated...photoelectron spectroscopy (XPS), thermogravimetric analysis (TGA), BET surface area analysis , transmission electron microscopy (TEM), and SQUID magnetometry. In

Kinetics of (2 × 4) → (3 × 1(6)) structural changes on GaAs(001) surfaces during the UHV annealing

NASA Astrophysics Data System (ADS)

Vasev, A. V.; Putyato, M. A.; Preobrazhenskii, V. V.

2018-06-01

The peculiarities of superstructural transition (2 × 4) → (3 × 1(6)) on the GaAs(001) surface were studied by the RHEED method in the conditions initiated by a sharp change of the arsenic flux. The specular beam intensities RHEED picture dependences on time were obtained during the transition. The measurement results were analyzed within the JMAK (Johnson - Melh - Avrami - Kolmogorov) kinetic model. It was established that the process of structural rearrangement proceeds in two stages and it is realized through the state of intermediate disordering, domains with different reconstructions being coexistent on the surface. The activation energies and phase transition velocities were determined for each of the stages. The procedure for precise determination of GaAs(001) surface temperature using the features of the α(2 × 4) → DO transition process kinetic was proposed. The results of this work allow us to broaden our understanding of the reconstruction transitions mechanisms. This information has a key (fundamental and applied) nature for the technologies of epitaxial growth of multilayer heterostructures, where the interface planarity and the sharpness of composition profile are of particular importance.

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

Rajachidambaram, Jaana Saranya; Sanghavi, Shail P.; Nachimuthu, Ponnusamy

Amorphous zinc tin oxide (ZTO) was investigated to determine the effect of deposition and post annealing conditions on film structure, composition, surface contamination, and thin film transistor (TFT) device performance. X-ray diffraction results indicated that the ZTO films remain amorphous even after annealing to 600 °C. We found that the bulk Zn:Sn ratio of the sputter deposited films were slightly tin rich compared to the composition of the ceramic sputter target, and there was a significant depletion of zinc at the surface. X-ray photoelectron spectroscopy also indicated that residual surface contamination depended strongly on the sample post-annealing conditions where water,more » carbonate and hydroxyl species were absorbed to the surface. Electrical characterization of ZTO films, using TFT test structures, indicated that mobilities as high as 17 cm2/Vs could be obtained for depletion mode devices.« less

Structural characterization and low-temperature properties of Ru/C multilayer monochromators with different periodic thicknesses.

PubMed

Jiang, Hui; He, Yan; He, Yumei; Li, Aiguo; Wang, Hua; Zheng, Yi; Dong, Zhaohui

2015-11-01

Ru/C multilayer monochromators with different periodic thicknesses were investigated using X-ray grazing-incidence reflectivity, diffuse scattering, Bragg imaging, morphology testing, etc. before and after cryogenic cooling. Quantitative analyses enabled the determination of the key multilayer structural parameters for samples with different periodic thicknesses, especially the influence from the ruthenium crystallization. The results also reveal that the basic structures and reflection performance keep stable after cryogenic cooling. The low-temperature treatment smoothed the surfaces and interfaces and changed the growth characteristic to a low-frequency surface figure. This study helps with the understanding of the structure evolution of multilayer monochromators during cryogenic cooling and presents sufficient experimental proof for using cryogenically cooled multilayer monochromators in a high-thermal-load undulator beamline.

Programming curvature using origami tessellations

NASA Astrophysics Data System (ADS)

Dudte, Levi H.; Vouga, Etienne; Tachi, Tomohiro; Mahadevan, L.

2016-05-01

Origami describes rules for creating folded structures from patterns on a flat sheet, but does not prescribe how patterns can be designed to fit target shapes. Here, starting from the simplest periodic origami pattern that yields one-degree-of-freedom collapsible structures--we show that scale-independent elementary geometric constructions and constrained optimization algorithms can be used to determine spatially modulated patterns that yield approximations to given surfaces of constant or varying curvature. Paper models confirm the feasibility of our calculations. We also assess the difficulty of realizing these geometric structures by quantifying the energetic barrier that separates the metastable flat and folded states. Moreover, we characterize the trade-off between the accuracy to which the pattern conforms to the target surface, and the effort associated with creating finer folds. Our approach enables the tailoring of origami patterns to drape complex surfaces independent of absolute scale, as well as the quantification of the energetic and material cost of doing so.

S-layers: principles and applications

PubMed Central

Sleytr, Uwe B; Schuster, Bernhard; Egelseer, Eva-Maria; Pum, Dietmar

2014-01-01

Monomolecular arrays of protein or glycoprotein subunits forming surface layers (S-layers) are one of the most commonly observed prokaryotic cell envelope components. S-layers are generally the most abundantly expressed proteins, have been observed in species of nearly every taxonomical group of walled bacteria, and represent an almost universal feature of archaeal envelopes. The isoporous lattices completely covering the cell surface provide organisms with various selection advantages including functioning as protective coats, molecular sieves and ion traps, as structures involved in surface recognition and cell adhesion, and as antifouling layers. S-layers are also identified to contribute to virulence when present as a structural component of pathogens. In Archaea, most of which possess S-layers as exclusive wall component, they are involved in determining cell shape and cell division. Studies on structure, chemistry, genetics, assembly, function, and evolutionary relationship of S-layers revealed considerable application potential in (nano)biotechnology, biomimetics, biomedicine, and synthetic biology. PMID:24483139

Ordering of Air-Oxidized Decanethiols on Au(111).

PubMed

Sotthewes, Kai; Kap, Özlem; Wu, Hairong; Thompson, Damien; Huskens, Jurriaan; Zandvliet, Harold J W

2018-04-19

Self-assembled monolayers (SAMs) of alkanethiols on gold are a commonly used platform for nanotechnology owing to their ease of preparation and high surface coverage. Unfortunately, the gold-sulfur bond is oxidized at ambient conditions which alters the stability and structure of the monolayer. We show using scanning tunneling microscopy and X-ray photoelectron spectroscopy that decanethiolate molecules oxidize into decanesulfonates that organize into a hitherto unknown striped phase. Air-exposed SAMs oxidize, as can be determined by a shift of the S 2p peak and the appearance of O 1s photoelectrons as part of the decanethiol monolayer transforms into a lamellae-like decanesulfonate structure when exposed to air. The herringbone structure of the Au(111) surface is preserved, indicating that the interaction between the molecules and the surface is rather weak as these findings are substantiated by density functional theory calculations.

Radiation protection using Martian surface materials in human exploration of Mars

NASA Technical Reports Server (NTRS)

Kim, M. H.; Thibeault, S. A.; Wilson, J. W.; Heilbronn, L.; Kiefer, R. L.; Weakley, J. A.; Dueber, J. L.; Fogarty, T.; Wilkins, R.

2001-01-01

To develop materials for shielding astronauts from the hazards of GCR, natural Martian surface materials are considered for their potential as radiation shielding for manned Mars missions. The modified radiation fluences behind various kinds of Martian rocks and regolith are determined by solving the Boltzmann equation using NASA Langley's HZETRN code along with the 1977 Solar Minimum galactic cosmic ray environmental model. To develop structural shielding composite materials for Martian surface habitats, theoretical predictions of the shielding properties of Martian regolith/polyimide composites has been computed to assess their shielding effectiveness. Adding high-performance polymer binders to Martian regolith to enhance structural properties also enhances the shielding properties of these composites because of the added hydrogenous constituents. Heavy ion beam testing of regolith simulant/polyimide composites is planned to validate this prediction. Characterization and proton beam tests are performed to measure structural properties and to compare the shielding effects on microelectronic devices, respectively.

Large area planar stanene epitaxially grown on Ag(1 1 1)

NASA Astrophysics Data System (ADS)

Yuhara, Junji; Fujii, Yuya; Nishino, Kazuki; Isobe, Naoki; Nakatake, Masashi; Xian, Lede; Rubio, Angel; Le Lay, Guy

2018-04-01

Artificial post-graphene elemental 2D materials have received much attention recently. Especially, stanene, the tin analogue of graphene, is expected to be a robust 2D topological insulator, even above room temperature. We have grown epitaxial 2D stanene on a Ag(1 1 1) single crystal template and determined its crystalline structure synergetically by scanning tunneling microscopy, high-resolution synchrotron radiation photoemission spectroscopy, and advanced first principles calculations. From the STM images, we show that stanene forms a nearly planar structure in large domains. A detailed core-level spectroscopy analysis as well as DFT calculations reveal that the stanene sheet lays over an ordered 2D Ag2Sn surface alloy, but not directly on a bulk-terminated Ag(1 1 1) surface. The electronic structure exhibits a characteristic 2D band with parabolic dispersion due to the non-negligible interaction with the underlying surface alloy.

Effect of tissue scaffold topography on protein structure monitored by fluorescence spectroscopy.

PubMed

Portugal, Carla A M; Truckenmüller, Roman; Stamatialis, Dimitrios; Crespo, João G

2014-11-10

The impact of surface topography on the structure of proteins upon adhesion was assessed through non-invasive fluorescence monitoring. This study aimed at obtaining a better understanding about the role of protein structural status on cell-scaffold interactions. The changes induced upon adsorption of two model proteins with different geometries, trypsin (globular conformation) and fibrinogen (rod-shaped conformation) on poly-l-lactic acid (PLLA) scaffolds with different surface topographies, flat, fibrous and surfaces with aligned nanogrooves, were assessed by fluorescence spectroscopy monitoring, using tryptophan as structural probe. Hence, the maximum emission blue shift and the increase of fluorescence anisotropy observed after adsorption of globular and rod-like shaped proteins on surfaces with parallel nanogrooves were ascribed to more intense protein-surface interactions. Furthermore, the decrease of fluorescence anisotropy observed upon adsorption of proteins to scaffolds with fibrous morphology was more significant for rod-shaped proteins. This effect was associated to the ability of these proteins to adjust to curved surfaces. The additional unfolding of proteins induced upon adsorption on scaffolds with a fibrous morphology may be the reason for better cell attachment there, promoting an easier access of cell receptors to initially hidden protein regions (e.g. RGDS sequence), which are known to have a determinant role in cell attaching processes. Copyright © 2014 Elsevier B.V. All rights reserved.

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.

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.

Theory of structure formation in snowfields motivated by penitentes, suncups, and dirt cones.

PubMed

Betterton, M D

2001-05-01

Penitentes and suncups are structures formed as snow melts, typically high in the mountains. When the snow is dirty, dirt cones and other structures can form instead. Building on previous field observations and experiments, this paper presents a theory of ablation morphologies, and the role of surface dirt in determining the structures formed. The glaciological literature indicates that sunlight, heating from air, and dirt all play a role in the formation of structure on an ablating snow surface. The present paper formulates a minimal model for the formation of ablation morphologies as a function of measurable parameters and considers the linear stability of this model. The dependence of ablation morphologies on weather conditions and initial dirt thickness is studied, focusing on the initial growth of perturbations away from a flat surface. We derive a single-parameter expression for the melting rate as a function of dirt thickness, which agrees well with a set of measurements by Driedger. An interesting result is the prediction of a dirt-induced traveling instability for a range of parameters.

Formation and Properties of Laser-Induced Periodic Surface Structures on Different Glasses.

PubMed

Gräf, Stephan; Kunz, Clemens; Müller, Frank A

2017-08-10

The formation and properties of laser-induced periodic surface structures (LIPSS) was investigated on different technically relevant glasses including fused silica, borosilicate glass, and soda-lime-silicate glass under irradiation of fs-laser pulses characterized by a pulse duration τ = 300 fs and a laser wavelength λ = 1025 nm. For this purpose, LIPSS were fabricated in an air environment at normal incidence with different laser peak fluence, pulse number, and repetition frequency. The generated structures were characterized by using optical microscopy, scanning electron microscopy, focused ion beam preparation and Fast-Fourier transformation. The results reveal the formation of LIPSS on all investigated glasses. LIPSS formation on soda-lime-silicate glass is determined by remarkable melt-formation as an intra-pulse effect. Differences between the different glasses concerning the appearing structures, their spatial period and their morphology were discussed based on the non-linear absorption behavior and the temperature-dependent viscosity. The findings facilitate the fabrication of tailored LIPSS-based surface structures on different technically relevant glasses that could be of particular interest for various applications.

Formation and Properties of Laser-Induced Periodic Surface Structures on Different Glasses

PubMed Central

Kunz, Clemens; Müller, Frank A.

2017-01-01

The formation and properties of laser-induced periodic surface structures (LIPSS) was investigated on different technically relevant glasses including fused silica, borosilicate glass, and soda-lime-silicate glass under irradiation of fs-laser pulses characterized by a pulse duration τ = 300 fs and a laser wavelength λ = 1025 nm. For this purpose, LIPSS were fabricated in an air environment at normal incidence with different laser peak fluence, pulse number, and repetition frequency. The generated structures were characterized by using optical microscopy, scanning electron microscopy, focused ion beam preparation and Fast-Fourier transformation. The results reveal the formation of LIPSS on all investigated glasses. LIPSS formation on soda-lime-silicate glass is determined by remarkable melt-formation as an intra-pulse effect. Differences between the different glasses concerning the appearing structures, their spatial period and their morphology were discussed based on the non-linear absorption behavior and the temperature-dependent viscosity. The findings facilitate the fabrication of tailored LIPSS-based surface structures on different technically relevant glasses that could be of particular interest for various applications. PMID:28796180

Structures-propulsion interactions and requirements. [large space structures

NASA Technical Reports Server (NTRS)

Coyner, J. V.

1982-01-01

The effects of low-thrust primary propulsion system characteristics on the mass, area, and orbit transfer characteristics of large space systems (LSS) were determined. Three general structural classes of LSS were considered, each with a broad range of diameters and nonstructural surface densities. While transferring the deployed structure from LEO and to GEO, an acceleration range of 0.02 to 0.1 g's was found to maximize deliverable payload based on structural mass impact. After propulsion system parametric analyses considering four propellant combinations produced values for available payload mass, length and volume, a thrust level range which maximizes deliverable LSS diameter was determined corresponding to a structure and propulsion vehicle. The engine start and/or shutdown thrust transients on the last orbit transfer (apogee) burn can impose transient loads which would be greater than the steady-state loads at the burnout acceleration. The effect of the engine thrust transients on the LSS was determined from the dynamic models upon which various engine ramps were imposed.

Structure of a human monoclonal antibody Fab fragment against gp41 of human immunodeficiency virus type

NASA Technical Reports Server (NTRS)

He, X. M.; Ruker, F.; Casale, E.; Carter, D. C.

1992-01-01

The three-dimensional structure of a human monoclonal antibody (Fab), which binds specifically to a major epitope of the transmembrane protein gp41 of the human immunodeficiency virus type 1, has been determined by crystallographic methods to a resolution of 2.7 A. It has been previously determined that this antibody recognizes the epitope SGKLICTTAVPWNAS, belongs to the subclass IgG1 (kappa), and exhibits antibody-dependent cellular cytotoxicity. The quaternary structure of the Fab is in an extended conformation with an elbow bend angle between the constant and variable domains of 175 degrees. Structurally, four of the hypervariable loops can be classified according to previously recognized canonical structures. The third hypervariable loops of the heavy (H3) and light chain (L3) are structurally distinct. Hypervariable loop H3, residues 102H-109H, is unusually extended from the surface. The complementarity-determining region forms a hydrophobic binding pocket that is created primarily from hypervariable loops L3, H3, and H2.

Structure of a human monoclonal antibody Fab fragment against gp41 of human immunodeficiency virus type 1

NASA Technical Reports Server (NTRS)

He, Xiao M.; Rueker, Florian; Casale, Elena; Carter, Daniel C.

1992-01-01

The three-dimensional structure of a human monoclonal antibody (Fab), which binds specifically to a major epitope of the transmembrane protein gp41 of the human immunodeficiency virus type 1, has been determined by crystallographic methods to a resolution of 2.7 A. It has been previously determined that this antibody recognizes the epitope SGKLICTTAVPWNAS, belongs to the subclass IgG1 (kappa), and exhibits antibody-dependent cellular cytotoxicity. The quaternary structure of the Fab is in an extended conformation with an elbow bend angle between the constant and variable domains of 175 deg. Structurally, four of the hypervariable loops can be classified according to previously recognized canonical structures. The third hypervariable loops of the heavy (H3) and light chain (L3) are structurally distinct. Hypervariable loop H3, residues 102H-109H, is unusually extended from the surface. The complementarity-determining region forms a hydrophobic binding pocket that is created primarily from hypervariable loops L3, H3, and H2.

Anisotropic wetting of microstructured surfaces as a function of surface chemistry.

PubMed

Neuhaus, Sonja; Spencer, Nicholas D; Padeste, Celestino

2012-01-01

In order to study the influence of surface chemistry on the wetting of structured surfaces, microstructures consisting of grooves or squares were produced via hot embossing of poly(ethylene-alt-tetrafluoroethylene) ETFE substrates. The structured substrates were modified with polymer brushes, thereby changing their surface functionality and wettability. Water droplets were most strongly pinned to the structure when the surface was moderately hydrophilic, as in the case of poly(4-vinylpyridine) (P4VP) or poly(vinyl(N-methyl-2-pyridone) (PVMP) brush-modified substrates. As a result, the droplet shape was determined by the features of the microstructure. The water contact angles (CA) were considerably higher than on flat surfaces and differed, in the most extreme case, by 37° when measured on grooved substrates, parallel and perpendicular to the grooves. On hydrophobic substrates (pristine ETFE), the same effects were observed but were much less pronounced. On very hydrophilic sampes (those modified with poly(N-methyl-vinylpyridinium) (QP4VP)), the microstructure had no influence on the drop shape. These findings are explained by significant differences in apparent and real contact angles at the relatively smooth edges of the embossed structures. Finally, the highly anisotropic grooved microstructure was combined with a gradient in polymer brush composition and wettability. In the case of a parallel alignment of the gradient direction to the grooves, the directed spreading of water droplets could be observed. © 2011 American Chemical Society

Earthquakes and Volcanic Processes at San Miguel Volcano, El Salvador, Determined from a Small, Temporary Seismic Network

NASA Astrophysics Data System (ADS)

Hernandez, S.; Schiek, C. G.; Zeiler, C. P.; Velasco, A. A.; Hurtado, J. M.

2008-12-01

The San Miguel volcano lies within the Central American volcanic chain in eastern El Salvador. The volcano has experienced at least 29 eruptions with Volcano Explosivity Index (VEI) of 2. Since 1970, however, eruptions have decreased in intensity to an average of VEI 1, with the most recent eruption occurring in 2002. Eruptions at San Miguel volcano consist mostly of central vent and phreatic eruptions. A critical challenge related to the explosive nature of this volcano is to understand the relationships between precursory surface deformation, earthquake activity, and volcanic activity. In this project, we seek to determine sub-surface structures within and near the volcano, relate the local deformation to these structures, and better understand the hazard that the volcano presents in the region. To accomplish these goals, we deployed a six station, broadband seismic network around San Miguel volcano in collaboration with researchers from Servicio Nacional de Estudios Territoriales (SNET). This network operated continuously from 23 March 2007 to 15 January 2008 and had a high data recovery rate. The data were processed to determine earthquake locations, magnitudes, and, for some of the larger events, focal mechanisms. We obtained high precision locations using a double-difference approach and identified at least 25 events near the volcano. Ongoing analysis will seek to identify earthquake types (e.g., long period, tectonic, and hybrid events) that occurred in the vicinity of San Miguel volcano. These results will be combined with radar interferometric measurements of surface deformation in order to determine the relationship between surface and subsurface processes at the volcano.

Highly charged ion based time of flight emission microscope

DOEpatents

Barnes, Alan V.; Schenkel, Thomas; Hamza, Alex V.; Schneider, Dieter H.; Doyle, Barney

2001-01-01

A highly charged ion based time-of-flight emission microscope has been designed, which improves the surface sensitivity of static SIMS measurements because of the higher ionization probability of highly charged ions. Slow, highly charged ions are produced in an electron beam ion trap and are directed to the sample surface. The sputtered secondary ions and electrons pass through a specially designed objective lens to a microchannel plate detector. This new instrument permits high surface sensitivity (10.sup.10 atoms/cm.sup.2), high spatial resolution (100 nm), and chemical structural information due to the high molecular ion yields. The high secondary ion yield permits coincidence counting, which can be used to enhance determination of chemical and topological structure and to correlate specific molecular species.

Structured surface reflector design for oblique incidence beam splitter at 610 GHz.

PubMed

Defrance, F; Casaletti, M; Sarrazin, J; Wiedner, M C; Gibson, H; Gay, G; Lefèvre, R; Delorme, Y

2016-09-05

An iterative alternate projection-based algorithm is developed to design structured surface reflectors to operate as beam splitters at GHz and THz frequencies. To validate the method, a surface profile is determined to achieve a reflector at 610 GHz that generates four equal-intensity beams towards desired directions of ±12.6° with respect to the specular reflection axis. A prototype is fabricated and the beam splitter behavior is experimentally demonstrated. Measurements confirm a good agreement (within 1%) with computer simulations using Feko, validating the method. The beam splitter at 610 GHz has a measured efficiency of 78% under oblique incidence illumination that ensures a similar intensity between the four reflected beams (variation of about 1%).

High lateral resolution exploration using surface waves from noise records

NASA Astrophysics Data System (ADS)

Chávez-García, Francisco José Yokoi, Toshiaki

2016-04-01

Determination of the shear-wave velocity structure at shallow depths is a constant necessity in engineering or environmental projects. Given the sensitivity of Rayleigh waves to shear-wave velocity, subsoil structure exploration using surface waves is frequently used. Methods such as the spectral analysis of surface waves (SASW) or multi-channel analysis of surface waves (MASW) determine phase velocity dispersion from surface waves generated by an active source recorded on a line of geophones. Using MASW, it is important that the receiver array be as long as possible to increase the precision at low frequencies. However, this implies that possible lateral variations are discarded. Hayashi and Suzuki (2004) proposed a different way of stacking shot gathers to increase lateral resolution. They combined strategies used in MASW with the common mid-point (CMP) summation currently used in reflection seismology. In their common mid-point with cross-correlation method (CMPCC), they cross-correlate traces sharing CMP locations before determining phase velocity dispersion. Another recent approach to subsoil structure exploration is based on seismic interferometry. It has been shown that cross-correlation of a diffuse field, such as seismic noise, allows the estimation of the Green's Function between two receivers. Thus, a virtual-source seismic section may be constructed from the cross-correlation of seismic noise records obtained in a line of receivers. In this paper, we use the seismic interferometry method to process seismic noise records obtained in seismic refraction lines of 24 geophones, and analyse the results using CMPCC to increase the lateral resolution of the results. Cross-correlation of the noise records allows reconstructing seismic sections with virtual sources at each receiver location. The Rayleigh wave component of the Green's Functions is obtained with a high signal-to-noise ratio. Using CMPCC analysis of the virtual-source seismic lines, we are able to identify lateral variations of phase velocity inside the seismic line, and increase the lateral resolution compared with results of conventional analysis.

Droplet sliding on inclined superhydrophobic surfaces: the effect of anisotropic contact line

NASA Astrophysics Data System (ADS)

Jiang, Youhua; Cao, Lile; Guo, Zongqi; Choi, Chang-Hwan

2017-11-01

Although the effects of solid structures on droplet retention on superhydrophobic surfaces have been studied extensively, the investigation has been restricted to the sessile droplets on horizontal surfaces where the contact line motions are axisymmetric or isotropic (either advancing or receding). In the droplet retention on inclined surfaces, the contact line motions are asymmetric or anisotropic; the advancing and receding motions coexist. In this study, we investigate the correlation between the droplet boundary pinning and the surface morphology on inclined superhydrophobic surfaces. The evolution of the droplet contact angle and width show contrary behaviors between pillar- and pore-structured surfaces due to the distinctive microscopic contact line motions. Therefore, the visualizations of the contact line motions at different locations of the boundary on inclined superhydrophobic surfaces are performed and the averaged contact line density of the boundary is quantified. The result shows that the droplet retentive force monotonously increase with the increase in contact line density, regardless of the surface morphological types, dimensions, or the direction of contact line motion (advancing, receding, or both). The result indicates that the droplet retentive force on superhydrophobic surfaces is mainly determined by the contact line density, regardless of the isotropy of the contact line.

Aircraft Metal Skin Repair and Honeycomb Structure Repair; Sheet Metal Work 3: 9857.02.

ERIC Educational Resources Information Center

Dade County Public Schools, Miami, FL.

The course helps students determine types of repairs, compute repair sizes, and complete the repair through surface protection. Course content includes goals, specific objectives, protection of metals, repairs to metal skin, and honeycomb structure repair. A bibliography and post-test are appended. A prerequisite for this course is mastery of the…

Structural Characterization and Determinants of Specificity of Single-Chain Antibody Inhibitors of Membrane-Type Serine Protease 1

DTIC Science & Technology

2008-03-01

Colman, P. M. (1993). Shape complementarity at protein / protein interfaces . J Mol Biol 234, 946-50. 26. Huang, M., Syed, R., Stura, E. A., Stone, M. J...Å2 of surface area (Table 1). In the apo MT-SP1 structure20, Asp96 forms the bottom of the S4 pocket, allowing a positively charged substrate P4...of surface area that E2 buries on MT-SP1 is larger than the typical antibody/ protein antigen interaction, which averages about 875 Å2 26; 27. This

Method for accurate growth of vertical-cavity surface-emitting lasers

DOEpatents

Chalmers, S.A.; Killeen, K.P.; Lear, K.L.

1995-03-14

The authors report a method for accurate growth of vertical-cavity surface-emitting lasers (VCSELs). The method uses a single reflectivity spectrum measurement to determine the structure of the partially completed VCSEL at a critical point of growth. This information, along with the extracted growth rates, allows imprecisions in growth parameters to be compensated for during growth of the remaining structure, which can then be completed with very accurate critical dimensions. Using this method, they can now routinely grow lasing VCSELs with Fabry-Perot cavity resonance wavelengths controlled to within 0.5%. 4 figs.

Determining the folding and unfolding rate constants of nucleic acids by biosensor. Application to telomere G-quadruplex.

PubMed

Zhao, Yong; Kan, Zhong-yuan; Zeng, Zhi-xiong; Hao, Yu-hua; Chen, Hua; Tan, Zheng

2004-10-20

Nucleic acid molecules may fold into secondary structures, and the formation of such structures is involved in many biological processes and technical applications. The folding and unfolding rate constants define the kinetics of conformation interconversion and the stability of these structures and is important in realizing their functions. We developed a method to determine these kinetic parameters using an optical biosensor based on surface plasmon resonance. The folding and unfolding of a nucleic acid is coupled with a hybridization reaction by immobilization of the target nucleic acid on a sensor chip surface and injection of a complementary probe nucleic acid over the sensor chip surface. By monitoring the time course of duplex formation, both the folding and unfolding rate constants for the target nucleic acid and the association and dissociation rate constants for the target-probe duplex can all be derived from the same measurement. We applied this method to determine the folding and unfolding rate constants of the G-quadruplex of human telomere sequence (TTAGGG)(4) and its association and dissociation rate constants with the complementary strand (CCCTAA)(4). The results show that both the folding and unfolding occur on the time scale of minutes at physiological concentration of K(+). We speculate that this property might be important for telomere elongation. A complete set of the kinetic parameters for both of the structures allows us to study the competition between the formation of the quadruplex and the duplex. Calculations indicate that the formation of both the quadruplex and the duplex is strand concentration-dependent, and the quadruplex can be efficiently formed at low strand concentration. This property may provide the basis for the formation of the quadruplex in vivo in the presence of a complementary strand.

Geophysical Monitoring Station (GEMS)

NASA Astrophysics Data System (ADS)

Banerdt, B.; Dehant, V. M.; Lognonne, P.; Smrekar, S. E.; Spohn, T.; GEMS Mission Team

2011-12-01

GEMS (GEophysical Monitoring Station) is one of three missions undergoing Phase A development for possible selection by NASA's Discovery Program. If selected, GEMS will perform the first comprehensive surface-based geophysical investigation of Mars, filling a longstanding gap in the scientific exploration of the solar system. It will illuminate the fundamental processes of terrestrial planet formation and evolution, providing unique and critical information about the initial accretion of the planet, the formation and differentiation of the core and crust, and the subsequent evolution of the interior. The scientific goals of GEMS are to understand the formation and evolution of terrestrial planets through investigation of the interior structure and processes of Mars and to determine its present level of tectonic activity and impact flux. A straightforward set of scientific objectives address these goals: 1) Determine the size, composition and physical state of the core; 2) Determine the thickness and structure of the crust; 3) Determine the composition and structure of the mantle; 4) Determine the thermal state of the interior; 5) Measure the rate and distribution of internal seismic activity; and 6) Measure the rate of impacts on the surface. To accomplish these objectives, GEMS carries a tightly-focused payload consisting of 3 investigations: 1) SEIS, a 6-component, very-broad-band seismometer, with careful thermal compensation/control and a sensitivity comparable to the best terrestrial instruments across a frequency range of 1 mHz to 50 Hz; 2) HP3 (Heat Flow and Physical Properties Package), an instrumented self-penetrating mole system that trails a string of temperature sensors to measure the thermal gradient and conductivity of the upper several meters, and thus the planetary heat flux; and 3) RISE (Rotation and Interior Structure Experiment), which would use the spacecraft X-band communication system to provide precision tracking for planetary dynamical studies. The two instruments are moved from the lander deck to the martian surface by an Instrument Deployment Arm, with an appropriate location identified using an Instrument Deployment Camera. In order to ensure low risk within the tight Discovery cost limits, GEMS reuses the successful Lockheed Martin Phoenix spacecraft design, with a cruise and EDL system that has demonstrated capability for safe landing on Mars with well-understood costs. To take full advantage of this approach, all science requirements (such as instrument mass and power, landing site, and downlinked data volume) strictly conform to existing, demonstrated capabilities of the spacecraft and mission system. It is widely believed that multiple landers making simultaneous measurements (a network) are required to address the objectives for understanding terrestrial planet interiors. Nonetheless, comprehensive measurements from a single geophysical station are extremely valuable, because observations constraining the structure and processes of the deep interior of Mars are virtually nonexistent. GEMS would utilize sophisticated analysis techniques specific to single-station measurements to determine crustal thickness, mantle structure, core state and size, and heat flow, providing our first real look deep beneath the surface of Mars.

Potentiometric-surface map of the Wyodak-Anderson Coal Bed, Powder River Structural Basin, Wyoming, 1973-84

USGS Publications Warehouse

Daddow, Pamela B.

1986-01-01

Previous water level maps of shallow aquifers in the Powder River structural basin in Wyoming were based on water levels from wells completed in different stratigraphic intervals within thick sequences of sedimentary rocks. A potentiometric surface using water levels from a single aquifer had never been mapped throughout the basin. The sandstone aquifers in the Fort Union Formation of Paleocene age and the Wasatch Formation of Eocene age are discontinuous and lenticular, and do not extend even short distances. Coal aquifers are more continuous and the Wyodak-Anderson coal bed, in the Fort Union Formation, has been mapped in much of the Powder River structural basin in Wyoming. Water level altitudes in the Wyodak-Anderson coal bed and other stratigraphically equivalent coal beds were mapped to determine if they represent a continuous potentiometric surface in the Powder River structural basin. The potentiometric surface, except in the vicinity of the Wyodak mine east of Gillette, represents a premining condition as it was based on water level measurements made during 1973-84 that were not significantly affected by mining. The map was prepared in cooperation with the U.S. Bureau of Land Management. (Lantz-PTT)

Dimer formation and surface alloying: a STM study of lead on Cu(211)

NASA Astrophysics Data System (ADS)

Bartels, L.; Zöphel, S.; Meyer, G.; Henze, E.; Rieder, K.-H.

1997-02-01

We present a STM investigation of Pb adsorption on the Cu(211) surface in the temperature range between 30 K and room temperature. We observe three different kinds of ordered 1D Pb and PbCu chains (nanowires) located at the intrinsic step edges of the Cu(211) surface. On room temperature prepared samples, Pb is found to be incorporated into the step edges of the (211) surface. The first ordered structure consists of CuPb chains at the step edges (p(2 × disorder)) and is followed with increasing coverage by a close packed row of Pb-atoms (p(4 × disorder)). Preparation at low temperature yields Pb-dimers, and the first ordered structure is a row of Pb-dimers at the step edge (p(3 × disorder)) followed with increased coverage by a structure as described above. By systematic manipulation with the tunneling tip, we could get additional insight into the structural elements of the PbCu layer on the atomic scale. Furthermore, by measuring the threshold resistance to detach atoms from different ad-sites, we can approximately determine the binding energy and gain some insight into the thermodynamical parameters involved.

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.

Archean metamorphic sequence and surfaces, Kangerdlugssuaq Fjord, East Greenland

NASA Technical Reports Server (NTRS)

Kays, M. A.

1986-01-01

The characteristics of Archean metamorphic surfaces and fabrics of a mapped sequence of rocks older than about 3000 Ma provide information basic to an understanding of the structural evolution and metamorphic history in Kangerdlugssuaq Fjord, east Greenland. This information and the additional results of petrologic and geochemical studies have culminated in an extended chronology of Archean plutonic, metamorphic, and tectonic events. The basis for the chronology is considered, especially the nature of the metamorphic fabrics and surfaces in the Archean sequence. The surfaces, which are planar mineral parageneses, may prove to be mappable outside Kangerdlugssuaq Fjord, and if so, will be helpful in extending the events that they represent to other Archean sequences in east Greenland. The surfaces will become especially important reference planes if the absolute ages of their metamorphic assemblages can be determined in at least one location where strain was low subsequent to their recrystallization. Once an isochron is obtained, the dynamothermal age of the regionally identifiable metamorphic surface is determined everywhere it can be mapped.

Influence of cutting data on surface quality when machining 17-4 PH stainless steel

NASA Astrophysics Data System (ADS)

Popovici, T. D.; Dijmărescu, M. R.

2017-08-01

The aim of the research presented in this paper is to analyse the cutting data influence upon surface quality for 17-4 PH stainless steel milling machining. The cutting regime parameters considered for the experiments were established using cutting regimes from experimental researches or from industrial conditions as basis, within the recommended ranges. The experimental program structure was determined by taking into account compatibility and orthogonality conditions, minimal use of material and labour. The machined surface roughness was determined by measuring the Ra roughness parameter, followed by surface profile registration in the form of graphics which were saved on a computer with MarSurf PS1Explorer software. Based on Ra roughness parameter, maximum values were extracted from these graphics and the influence charts of the cutting regime parameters upon surface roughness were traced using Microsoft Excel software. After a thorough analysis of the resulting data, relevant conclusions were drawn, presenting the interdependence between the surface roughness of the machined 17-4 PH samples and the cutting data variation.

Surface roughness formation during shot peen forming

NASA Astrophysics Data System (ADS)

Koltsov, V. P.; Vinh, Le Tri; Starodubtseva, D. A.

2018-03-01

Shot peen forming (SPF) is used for forming panels and skins, and for hardening. As a rule, shot peen forming is performed after milling. Surface roughness is a complex structure, a combination of an original microrelief and shot peen forming indentations of different depths and chaotic distribution along the surface. As far as shot peen forming is a random process, surface roughness resulted from milling and shot peen forming is random too. During roughness monitoring, it is difficult to determine the basic surface area which would ensure accurate results. It can be assumed that the basic area depends on the random roughness which is characterized by the degree of shot peen forming coverage. The analysis of depth and shot peen forming indentations distribution along the surface made it possible to identify the shift of an original center profile plane and create a mathematical model for the arithmetic mean deviation of the profile. Experimental testing proved model validity and determined an inversely proportional dependency of the basic area on the degree of coverage.

Deconvoluting the effects of surface chemistry and nanoscale topography: Pseudomonas aeruginosa biofilm nucleation on Si-based substrates.

PubMed

Zhang, Jing; Huang, Jinglin; Say, Carmen; Dorit, Robert L; Queeney, K T

2018-06-01

The nucleation of biofilms is known to be affected by both the chemistry and topography of the underlying substrate, particularly when topography includes nanoscale (<100 nm) features. However, determining the role of topography vs. chemistry is complicated by concomitant variation in both as a result of typical surface modification techniques. Analyzing the behavior of biofilm-forming bacteria exposed to surfaces with systematic, independent variation of both topography and surface chemistry should allow differentiation of the two effects. Silicon surfaces with reproducible nanotopography were created by anisotropic etching in deoxygenated water. Surface chemistry was varied independently to create hydrophilic (OH-terminated) and hydrophobic (alkyl-terminated) surfaces. The attachment and proliferation of Psuedomonas aeruginosa to these surfaces was characterized over a period of 12 h using fluorescence and confocal microscopy. The number of attached bacteria as well as the structural characteristics of the nucleating biofilm were influenced by both surface nanotopography and surface chemistry. In general terms, the presence of both nanoscale features and hydrophobic surface chemistry enhance bacterial attachment and colonization. However, the structural details of the resulting biofilms suggest that surface chemistry and topography interact differently on each of the four surface types we studied. Copyright © 2018 Elsevier Inc. All rights reserved.

Push Type Fastener

NASA Technical Reports Server (NTRS)

Jackson, Steven A. (Inventor)

1996-01-01

A push type fastener for fastening a movable structural part to a fixed structural part, wherein the coupling and decoupling actions are both a push type operation, the fastener consisting of a plunger having a shank with a plunger head at one end and a threaded end portion at the other end, an expandable grommet adapted to receive the plunger shank there through, and an attachable head which is securable to the threaded end of the plunger shank. The fastener requires each structural part to be provided with an aperture and the attachable head to be smaller than the aperture in the second structural part. The plunger is extensible through the grommet and is structurally configured with an external camming surface which is cooperatively engageable with internal surfaces of the grommet so that when the plunger is inserted in the grommet, the relative positioning of said cooperable camming surfaces determines the expansion of the grommet. Coupling of the parts is effected when the grommet is inserted in the aperture in the fixed structural part and expanded by pushing the plunger head and plunger at least a minimal distance through the grommet. Decoupling is effected by pushing the attachable head.

Electrochemical Characteristics of Layered Transition Metal Oxide Cathode Materials for Lithium Ion Batteries: Surface, Bulk Behavior, and Thermal Properties.

PubMed

Tian, Chixia; Lin, Feng; Doeff, Marca M

2018-01-16

Layered lithium transition metal oxides, in particular, NMCs (LiNi x Co y Mn z O 2 ) represent a family of prominent lithium ion battery cathode materials with the potential to increase energy densities and lifetime, reduce costs, and improve safety for electric vehicles and grid storage. Our work has focused on various strategies to improve performance and to understand the limitations to these strategies, which include altering compositions, utilizing cation substitutions, and charging to higher than usual potentials in cells. Understanding the effects of these strategies on surface and bulk behavior and correlating structure-performance relationships advance our understanding of NMC materials. This also provides information relevant to the efficacy of various approaches toward ensuring reliable operation of these materials in batteries intended for demanding traction and grid storage applications. In this Account, we start by comparing NMCs to the isostructural LiCoO 2 cathode, which is widely used in consumer batteries. Effects of changing the metal content (Ni, Mn, Co) upon structure and performance of NMCs are briefly discussed. Our early work on the effects of partial substitution of Al, Fe, and Ti for Co on the electrochemical and bulk structural properties is then covered. The original aim of this work was to reduce the Co content (and thus the raw materials cost) and to determine the effect of the substitutions on the electrochemical and bulk structural properties. More recently, we have turned to the application of synchrotron and advanced microscopy techniques to understand both bulk and surface characteristics of the NMCs. Via nanoscale-to-macroscale spectroscopy and atomically resolved imaging techniques, we were able to determine that the surfaces of NMC undergo heterogeneous reconstruction from a layered structure to rock salt under a variety of conditions. Interestingly, formation of rock salt also occurs under abuse conditions. The surface structural and chemical changes affect the charge distribution, the charge compensation mechanisms, and ultimately, the battery performance. Surface reconstruction, cathode/electrolyte interface layer formation, and oxygen loss are intimately related, making it difficult to disentangle the effects of each of these phenomena. They are driven by the different redox activities of Ni and O on the surface and in the bulk; there is a greater tendency for charge compensation to occur on oxygen anions at particle surfaces rather than on Ni, whereas the Ni in the bulk is more redox active than on the surface. Finally, our latest research efforts are directed toward understanding the thermal properties of NMCs, which is highly relevant to their safety in operating cells.

Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

NASA Astrophysics Data System (ADS)

Maurer, Reinhard J.; Ruiz, Victor G.; Camarillo-Cisneros, Javier; Liu, Wei; Ferri, Nicola; Reuter, Karsten; Tkatchenko, Alexandre

2016-05-01

Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental characterization and improvements in first-principles electronic structure methods, reliable databases of structures and energetics for large adsorbed molecules are largely amiss. In this review, we present such a database for a range of molecules adsorbed on metal single-crystal surfaces. The systems we analyze include noble-gas atoms, conjugated aromatic molecules, carbon nanostructures, and heteroaromatic compounds adsorbed on five different metal surfaces. The overall objective is to establish a diverse benchmark dataset that enables an assessment of current and future electronic structure methods, and motivates further experimental studies that provide ever more reliable data. Specifically, the benchmark structures and energetics from experiment are here compared with the recently developed van der Waals (vdW) inclusive density-functional theory (DFT) method, DFT + vdWsurf. In comparison to 23 adsorption heights and 17 adsorption energies from experiment we find a mean average deviation of 0.06 Å and 0.16 eV, respectively. This confirms the DFT + vdWsurf method as an accurate and efficient approach to treat HIOSs. A detailed discussion identifies remaining challenges to be addressed in future development of electronic structure methods, for which the here presented benchmark database may serve as an important reference.

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.

Plasmon Excitations of Multi-layer Graphene on a Conducting Substrate

PubMed Central

Gumbs, Godfrey; Iurov, Andrii; Wu, Jhao-Ying; Lin, M. F.; Fekete, Paula

2016-01-01

We predict the existence of low-frequency nonlocal plasmons at the vacuum-surface interface of a superlattice of N graphene layers interacting with conducting substrate. We derive a dispersion function that incorporates the polarization function of both the graphene monolayers and the semi-infinite electron liquid at whose surface the electrons scatter specularly. We find a surface plasmon-polariton that is not damped by particle-hole excitations or the bulk modes and which separates below the continuum mini-band of bulk plasmon modes. The surface plasmon frequency of the hybrid structure always lies below , the surface plasmon frequency of the conducting substrate. The intensity of this mode depends on the distance of the graphene layers from the conductor’s surface, the energy band gap between valence and conduction bands of graphene monolayer and, most importantly, on the number of two-dimensional layers. For a sufficiently large number of layers the hybrid structure has no surface plasmon. The existence of plasmons with different dispersion relations indicates that quasiparticles with different group velocity may coexist for various ranges of wavelengths determined by the number of layers in the superlattice. PMID:26883086

Finite element based contact analysis of radio frequency MEMs switch membrane surfaces

NASA Astrophysics Data System (ADS)

Liu, Jin-Ya; Chalivendra, Vijaya; Huang, Wenzhen

2017-10-01

Finite element simulations were performed to determine the contact behavior of radio frequency (RF) micro-electro-mechanical (MEM) switch contact surfaces under monotonic and cyclic loading conditions. Atomic force microscopy (AFM) was used to capture the topography of RF-MEM switch membranes and later they were analyzed for multi-scale regular as well as fractal structures. Frictionless, non-adhesive contact 3D finite element analysis was carried out at different length scales to investigate the contact behavior of the regular-fractal surface using an elasto-plastic material model. Dominant micro-scale regular patterns were found to significantly change the contact behavior. Contact areas mainly cluster around the regular pattern. The contribution from the fractal structure is not significant. Under cyclic loading conditions, plastic deformation in the 1st loading/unloading cycle smooth the surface. The subsequent repetitive loading/unloading cycles undergo elastic contact without changing the morphology of the contacting surfaces. The work is expected to shed light on the quality of the switch surface contact as well as the optimum design of RF MEM switch surfaces.

Chemical bath deposited and dip coating deposited CuS thin films - Structure, Raman spectroscopy and surface study

NASA Astrophysics Data System (ADS)

Tailor, Jiten P.; Khimani, Ankurkumar J.; Chaki, Sunil H.

2018-05-01

The crystal structure, Raman spectroscopy and surface microtopography study on as-deposited CuS thin films were carried out. Thin films deposited by two techniques of solution growth were studied. The thin films used in the present study were deposited by chemical bath deposition (CBD) and dip coating deposition techniques. The X-ray diffraction (XRD) analysis of both the as-deposited thin films showed that both the films possess covellite phase of CuS and hexagonal unit cell structure. The determined lattice parameters of both the films are in agreement with the standard JCPDS as well as reported data. The crystallite size determined by Scherrer's equation and Hall-Williamsons relation using XRD data for both the as-deposited thin films showed that the respective values were in agreement with each other. The ambient Raman spectroscopy of both the as-deposited thin films showed major emission peaks at 474 cm-1 and a minor emmision peaks at 265 cm-1. The observed Raman peaks matched with the covellite phase of CuS. The atomic force microscopy of both the as-deposited thin films surfaces showed dip coating thin film to be less rough compared to CBD deposited thin film. All the obtained results are presented and deliberated in details.

Habitats and Surface Construction Technology and Development Roadmap

NASA Technical Reports Server (NTRS)

Cohen, Marc; Kennedy, Kriss J.

1997-01-01

The vision of the technology and development teams at NASA Ames and Johnson Research Centers is to provide the capability for automated delivery and emplacement of habitats and surface facilities. The benefits of the program are as follows: Composites and Inflatables: 30-50% (goal) lighter than Al Hard Structures; Capability for Increased Habitable Volume, Launch Efficiency; Long Term Growth Potential; and Supports initiation of commercial and industrial expansion. Key Habitats and Surface Construction (H&SC) technology issues are: Habitat Shell Structural Materials; Seals and Mechanisms; Construction and Assembly: Automated Pro-Deploy Construction Systems; ISRU Soil/Construction Equipment: Lightweight and Lower Power Needs; Radiation Protection (Health and Human Performance Tech.); Life Support System (Regenerative Life Support System Tech.); Human Physiology of Long Duration Space Flight (Health and Human Performance Tech.); and Human Psychology of Long Duration Space Flight (Health and Human Performance Tech.) What is being done regarding these issues?: Use of composite materials for X-38 CRV, RLV, etc.; TransHAB inflatable habitat design/development; Japanese corporations working on ISRU-derived construction processes. What needs to be done for the 2004 Go Decision?: Characterize Mars Environmental Conditions: Civil Engineering, Material Durability, etc.; Determine Credibility of Inflatable Structures for Human Habitation; and Determine Seal Technology for Mechanisms and Hatches, Life Cycle, and Durability. An overview encompassing all of the issues above is presented.

Structural Noise and Acoustic Characteristics Improvement of Transport Power Plants

NASA Astrophysics Data System (ADS)

Chaynov, N. D.; Markov, V. A.; Savastenko, A. A.

2018-03-01

Noise reduction generated during the operation of various machines and mechanisms is an urgent task with regard to the power plants and, in particular, to internal combustion engines. Sound emission from the surfaces vibration of body parts is one of the main noise manifestations of the running engine and it is called a structural noise. The vibration defining of the outer surfaces of complex body parts and the calculation of their acoustic characteristics are determined with numerical methods. At the same time, realization of finite and boundary elements methods combination turned out to be very effective. The finite element method is used in calculating the structural elements vibrations, and the boundary elements method is used in the structural noise calculation. The main conditions of the methodology and the results of the structural noise analysis applied to a number of automobile engines are shown.

Extended low-resolution structure of a Leptospira antigen offers high bactericidal antibody accessibility amenable to vaccine design

PubMed Central

Tseng, Andrew; Suguiura, Igor Massahiro de Souza; McDonough, Sean P; Sritrakul, Tepyuda; Li, Ting; Lin, Yi-Pin; Gillilan, Richard E

2017-01-01

Pathogens rely on proteins embedded on their surface to perform tasks essential for host infection. These obligatory structures exposed to the host immune system provide important targets for rational vaccine design. Here, we use a systematically designed series of multi-domain constructs in combination with small angle X-ray scattering (SAXS) to determine the structure of the main immunoreactive region from a major antigen from Leptospira interrogans, LigB. An anti-LigB monoclonal antibody library exhibits cell binding and bactericidal activity with extensive domain coverage complementing the elongated architecture observed in the SAXS structure. Combining antigenic motifs in a single-domain chimeric immunoglobulin-like fold generated a vaccine that greatly enhances leptospiral protection over vaccination with single parent domains. Our study demonstrates how understanding an antigen’s structure and antibody accessible surfaces can guide the design and engineering of improved recombinant antigen-based vaccines. PMID:29210669

Heterointerface engineering of broken-gap InAs/GaSb multilayer structures.

PubMed

Liu, Jheng-Sin; Zhu, Yan; Goley, Patrick S; Hudait, Mantu K

2015-02-04

Broken-gap InAs/GaSb strain balanced multilayer structures were grown by molecular beam epitaxy (MBE), and their structural, morphological, and band alignment properties were analyzed. Precise shutter sequence during the MBE growth process, enable to achieve the strain balanced structure. Cross-sectional transmission electron microscopy exhibited sharp heterointerfaces, and the lattice line extended from the top GaSb layer to the bottom InAs layer. X-ray analysis further confirmed a strain balanced InAs/GaSb multilayer structure. A smooth surface morphology with surface roughness of ∼0.5 nm was demonstrated. The effective barrier height -0.15 eV at the GaSb/InAs heterointerface was determined by X-ray photoelectron spectroscopy, and it was further corroborated by simulation. These results are important to demonstrate desirable characteristics of mixed As/Sb material systems for high-performance and low-power tunnel field-effect transistor applications.

Evaluation of Advanced Composite Structures Technologies for Application to NASA's Vision for Space Exploration

NASA Technical Reports Server (NTRS)

Tenney, Darrel R.

2008-01-01

AS&M performed a broad assessment survey and study to establish the potential composite materials and structures applications and benefits to the Constellation Program Elements. Trade studies were performed on selected elements to determine the potential weight or performance payoff from use of composites. Weight predictions were made for liquid hydrogen and oxygen tanks, interstage cylindrical shell, lunar surface access module, ascent module liquid methane tank, and lunar surface manipulator. A key part of this study was the evaluation of 88 different composite technologies to establish their criticality to applications for the Constellation Program. The overall outcome of this study shows that composites are viable structural materials which offer from 20% to 40% weight savings for many of the structural components that make up the Major Elements of the Constellation Program. NASA investment in advancing composite technologies for space structural applications is an investment in America's Space Exploration Program.

The structure and properties of boron carbide ceramics modified by high-current pulsed electron-beam

NASA Astrophysics Data System (ADS)

Ivanov, Yuri; Tolkachev, Oleg; Petyukevich, Maria; Teresov, Anton; Ivanova, Olga; Ikonnikova, Irina; Polisadova, Valentina

2016-01-01

The present work is devoted to numerical simulation of temperature fields and the analysis of structural and strength properties of the samples surface layer of boron carbide ceramics treated by the high-current pulsed electron-beam of the submillisecond duration. The samples made of sintered boron carbide ceramics are used in these investigations. The problem of calculating the temperature field is reduced to solving the thermal conductivity equation. The electron beam density ranges between 8…30 J/cm2, while the pulse durations are 100…200 μs in numerical modelling. The results of modelling the temperature field allowed ascertaining the threshold parameters of the electron beam, such as energy density and pulse duration. The electron beam irradiation is accompanied by the structural modification of the surface layer of boron carbide ceramics either in the single-phase (liquid or solid) or two-phase (solid-liquid) states. The sample surface of boron carbide ceramics is treated under the two-phase state (solid-liquid) conditions of the structural modification. The surface layer is modified by the high-current pulsed electron-beam produced by SOLO installation at the Institute of High Current Electronics of the Siberian Branch of the Russian Academy of Sciences, Tomsk, Russia. The elemental composition and the defect structure of the modified surface layer are analyzed by the optical instrument, scanning electron and transmission electron microscopes. Mechanical properties of the modified layer are determined measuring its hardness and crack resistance. Research results show that the melting and subsequent rapid solidification of the surface layer lead to such phenomena as fragmentation due to a crack network, grain size reduction, formation of the sub-grained structure due to mechanical twinning, and increase of hardness and crack resistance.

Water-surface profile and flood boundaries for the computed 100-year flood, lower Salt River, Lincoln County, Wyoming

USGS Publications Warehouse

Miller, Kirk A.; Mason, John P.

2000-01-01

The water-surface profile and flood boundaries for the computed 100-year flood were determined for a part of the lower Salt River in Lincoln County, Wyoming. Channel cross-section data were provided by Lincoln County. Cross-section data for bridges and other structures were collected and compiled by the U.S. Geological Survey. Roughness coefficients ranged from 0.034 to 0.100. The 100-year flood was computed using standard methods, ranged from 5,170 to 4,120 cubic feet per second through the study reach, and was adjusted proportional to contributing drainage area. Water-surface elevations were determined by the standard step-backwater method. Flood boundaries were plotted on digital basemaps.

Examination of Short- and Long-Range Atomic Order Nanocrystalline SiC and Diamond by Powder Diffraction Methods

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Stelmakh, S.; Gierlotka, S.; Weber, H.-P.; Proffen, T.; Palosz, W.

2002-01-01

The real atomic structure of nanocrystals determines unique, key properties of the materials. Determination of the structure presents a challenge due to inherent limitations of standard powder diffraction techniques when applied to nanocrystals. Alternate methodology of the structural analysis of nanocrystals (several nanometers in size) based on Bragg-like scattering and called the "apparent lattice parameter" (alp) is proposed. Application of the alp methodology to examination of the core-shell model of nanocrystals will be presented. The results of application of the alp method to structural analysis of several nanopowders were complemented by those obtained by determination of the Atomic Pair Distribution Function, PDF. Based on synchrotron and neutron diffraction data measured in a large diffraction vector of up to Q = 25 Angstroms(exp -1), the surface stresses in nanocrystalline diamond and SiC were evaluated.

Modifying the anti-wetting property of butterfly wings and water strider legs by atomic layer deposition coating: surface materials versus geometry.

PubMed

Ding, Yong; Xu, Sheng; Zhang, Yue; Wang, Aurelia C; Wang, Melissa H; Xiu, Yonghao; Wong, Ching Ping; Wang, Zhong Lin

2008-09-03

Although butterfly wings and water strider legs have an anti-wetting property, their working conditions are quite different. Water striders, for example, live in a wet environment and their legs need to support their weight and bear the high pressure during motion. In this work, we have focused on the importance of the surface geometrical structures in determining their performance. We have applied an atomic layer deposition technique to coat the surfaces of both butterfly wings and water strider legs with a uniform 30 nm thick hydrophilic Al(2)O(3) film. By keeping the surface material the same, we have studied the effect of different surface roughness/structure on their hydrophobic property. After the surface coating, the butterfly wings changed to become hydrophilic, while the water strider legs still remained super-hydrophobic. We suggest that the super-hydrophobic property of the water strider is due to the special shape of the long inclining spindly cone-shaped setae at the surface. The roughness in the surface can enhance the natural tendency to be hydrophobic or hydrophilic, while the roughness in the normal direction of the surface is favorable for forming a composite interface.

Structural features of the adsorption layer of pentacene on the graphite surface and the PMMA/graphite hybrid surface

NASA Astrophysics Data System (ADS)

Fadeeva, A. I.; Gorbunov, V. A.; Litunenko, T. A.

2017-08-01

Using the molecular dynamics and the Monte Carlo methods, we have studied the structural features and growth mechanism of the pentacene film on graphite and polymethylmethacrylate /graphite surfaces. Monolayer capacity and molecular area, optimal angles between the pentacene molecules and graphite and PMMA/graphite surfaces as well as the characteristic angles between the neighboring pentacene molecules in the adsorption layer were estimated. It is shown that the orientation of the pentacene molecules in the film is determined by a number of factors, including the surface concentration of the molecules, relief of the surface, presence or absence of the polymer layer and its thickness. The pentacene molecules adsorbed on the graphite surface keep a horizontal position relative to the long axis at any surface coverage/thickness of the film. In the presence of the PMMA layer on the graphite, the increase of the number of pentacene molecules as well as the thickness of the PMMA layer induce the change of molecular orientation from predominantly horizontal to vertical one. The reason for such behavior is supposed to be the roughness of the PMMA surface.

Non-Linear Seismic Velocity Estimation from Multiple Waveform Functionals and Formal Assessment of Constraints

DTIC Science & Technology

2011-09-01

tectonically active regions such as the Middle East. For example, we previously applied the code to determine the crust and upper mantle structure...Objective Optimization (MOO) for Multiple Datasets The primary goal of our current project is to develop a tool for estimating crustal structure that...be used to obtain crustal velocity structures by modeling broadband waveform, receiver function, and surface wave dispersion data. The code has been

The New Horizons Radio Science Experiment: Performance and Measurements of Pluto's Atmospheric Structure, Surface Pressure, and Surface Temperature

NASA Astrophysics Data System (ADS)

Linscott, I.; Hinson, D. P.; Bird, M. K.; Stern, A.; Weaver, H. A., Jr.; Olkin, C.; Young, L. A.; Ennico Smith, K.

2015-12-01

The New Horizons (NH) spacecraft payload contained the Radio Science Experiment (REX) for determining key characteristics of Pluto and Charon during the July 14, 2015, flyby of the Pluto/Charon system. The REX flight equipment augments the NH X-band radio transceiver by providing a high precision, narrow band recording of high power uplink transmissions from Earth stations, as well as a record of broadband radiometric power. This presentation will review the performance and initial results of two high- priority observations. First, REX received two pair of 20-kW signals, one pair per polarization, transmitted from the DSN at 4.2-cm wavelength during a diametric radio occultation by Pluto. REX recorded these uplink signals and determined precise measurement of the surface pressure, the temperature structure of the lower atmosphere, and the surface radius of Pluto. The ingress portion of one polarization was played back from the spacecraft in July and processed to obtain the pressure and temperature structure of Pluto's atmosphere. Second, REX measured the thermal emission from Pluto at 4.2- cm wavelength during two linear scans across the disk at close range when both the dayside and the night side are visible. Both scans extend from limb to limb with a resolution of one-tenth Pluto's disk and temperature resolution of 0.1 K. Occultation and radiometric temperature results presented here will encompass additional data scheduled for playback in September.

Generation of ultra-wideband achromatic Airy plasmons on a graphene surface.

PubMed

Guan, Chunying; Yuan, Tingting; Chu, Rang; Shen, Yize; Zhu, Zheng; Shi, Jinhui; Li, Ping; Yuan, Libo; Brambilla, Gilberto

2017-02-01

Tunable ultra-wideband achromatic plasmonic Airy beams are demonstrated on graphene surfaces. Surface plasmonic polaritons are excited using diffractive gratings. The phase and amplitude of plasmonic waves on the graphene surface are determined by the relative position between the grating arrays and the duty ratio of the grating unit cell, respectively. The transverse acceleration and nondiffraction properties of plasmonic waves are observed. The achromatic Airy plasmons with identical acceleration trajectory at different excited frequencies can be achieved by tuning dynamically the Fermi energy of graphene without reoptimizing the grating structures. The proposed devices may find applications in photonics integrations and surface optical manipulation.

Hydrodynamical instabilities induced by atomic diffusion in F and A stars : Impact on the opacity profile and asteroseimic age determination

NASA Astrophysics Data System (ADS)

Deal, M.; Richard, O.; Vauclair, S.

2017-12-01

Atomic diffusion, including the effect of radiative accelerations on individual elements, leads to important variations of the chemical composition inside the stars. The accumulation in specific layers of the elements, which are the main contributors of the local opacity, leads to hydrodynamical instabilities that modify the internal stellar structure and surface abundances. The modification of the initial chemical composition has important effects on the internal stellar mixing and leads to different surface and internal abundances of the elements. These processes also modify the age determination by asteroseismology.

Chemical surface, diffusional, electrical and elastic characterizations of two different dense regenerated cellulose membranes.

PubMed

Vázquez, M I; de Lara, R; Benavente, J

2008-12-15

A comparison of NaCl transport across two dense cellulosic membranes from different suppliers is presented. Hydraulic and diffusional permeabilities were determined from volume flow-applied pressure and concentration-time relationships, while cation transport number and membrane conductivity were determined from electromotrice force and impedance spectroscopy measurements, respectively. Chemical surface differences between both membranes are correlated to transport parameters and morphology, but differences in elastic properties of both membranes might also be considered in order to get a more complete picture of membrane behaviors and to obtain structural-transport parameters correlations.

Tuning Catalytic Performance through a Single or Sequential Post-Synthesis Reaction(s) in a Gas Phase

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

Shan, Junjun; Zhang, Shiran; Choksi, Tej

2016-12-05

Catalytic performance of a bimetallic catalyst is determined by geometric structure and electronic state of the surface or even the near-surface region of the catalyst. Here we report that single and sequential postsynthesis reactions of an as-synthesized bimetallic nanoparticle catalyst in one or more gas phases can tailor surface chemistry and structure of the catalyst in a gas phase, by which catalytic performance of this bimetallic catalyst can be tuned. Pt–Cu regular nanocube (Pt–Cu RNC) and concave nanocube (Pt–Cu CNC) are chosen as models of bimetallic catalysts. Surface chemistry and catalyst structure under different reaction conditions and during catalysis weremore » explored in gas phase of one or two reactants with ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) and extended X-ray absorption fine structure (EXAFS) spectroscopy. The newly formed surface structures of Pt–Cu RNC and Pt–Cu CNC catalysts strongly depend on the reactive gas(es) used in the postsynthesis reaction(s). A reaction of Pt–Cu RNC-as synthesized with H2 at 200 °C generates a near-surface alloy consisting of a Pt skin layer, a Cu-rich subsurface, and a Pt-rich deep layer. This near-surface alloy of Pt–Cu RNC-as synthesized-H2 exhibits a much higher catalytic activity in CO oxidation in terms of a low activation barrier of 39 ± 4 kJ/mol in contrast to 128 ± 7 kJ/mol of Pt–Cu RNC-as synthesized. Here the significant decrease of activation barrier demonstrates a method to tune catalytic performances of as-synthesized bimetallic catalysts. A further reaction of Pt–Cu RNC-as synthesized-H2 with CO forms a Pt–Cu alloy surface, which exhibits quite different catalytic performance in CO oxidation. It suggests the capability of generating a different surface by using another gas. The capability of tuning surface chemistry and structure of bimetallic catalysts was also demonstrated in restructuring of Pt–Cu CNC-as synthesized.« less

Towards identifying the active sites on RuO 2 (110) in catalyzing oxygen evolution

DOE PAGES

Rao, Reshma R.; Kolb, Manuel J.; Halck, Niels Bendtsen; ...

2017-11-17

While the surface atomic structure of RuO 2 has been well studied in ultra high vacuum, much less is known about the interaction between water and RuO 2 in aqueous solution. In this work, in situ surface X-ray scattering measurements combined with density functional theory (DFT) were used to determine the surface structural changes on single-crystal RuO2(110) as a function of potential in acidic electrolyte. The redox peaks at 0.7, 1.1 and 1.4 V vs. reversible hydrogen electrode (RHE) could be attributed to surface transitions associated with the successive deprotonation of –H 2O on the coordinatively unsaturated Ru sites (CUS)more » and hydrogen adsorbed to the bridging oxygen sites. At potentials relevant to the oxygen evolution reaction (OER), an –OO species on the Ru CUS sites was detected, which was stabilized by a neighboring –OH group on the Ru CUS or bridge site. Combining potential-dependent surface structures with their energetics from DFT led to a new OER pathway, where the deprotonation of the –OH group used to stabilize –OO was found to be rate-limiting.« less

Towards identifying the active sites on RuO 2 (110) in catalyzing oxygen evolution

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

Rao, Reshma R.; Kolb, Manuel J.; Halck, Niels Bendtsen

While the surface atomic structure of RuO 2 has been well studied in ultra high vacuum, much less is known about the interaction between water and RuO 2 in aqueous solution. In this work, in situ surface X-ray scattering measurements combined with density functional theory (DFT) were used to determine the surface structural changes on single-crystal RuO2(110) as a function of potential in acidic electrolyte. The redox peaks at 0.7, 1.1 and 1.4 V vs. reversible hydrogen electrode (RHE) could be attributed to surface transitions associated with the successive deprotonation of –H 2O on the coordinatively unsaturated Ru sites (CUS)more » and hydrogen adsorbed to the bridging oxygen sites. At potentials relevant to the oxygen evolution reaction (OER), an –OO species on the Ru CUS sites was detected, which was stabilized by a neighboring –OH group on the Ru CUS or bridge site. Combining potential-dependent surface structures with their energetics from DFT led to a new OER pathway, where the deprotonation of the –OH group used to stabilize –OO was found to be rate-limiting.« less

Surface geometry of protoplanetary disks inferred from near-infrared imaging polarimetry

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

Takami, Michihiro; Hasegawa, Yasuhiro; Gu, Pin-Gao

2014-11-01

We present a new method of analysis for determining the surface geometry of five protoplanetary disks observed with near-infrared imaging polarimetry using Subaru-HiCIAO. Using as inputs the observed distribution of polarized intensity (PI), disk inclination, assumed properties for dust scattering, and other reasonable approximations, we calculate a differential equation to derive the surface geometry. This equation is numerically integrated along the distance from the star at a given position angle. We show that, using these approximations, the local maxima in the PI distribution of spiral arms (SAO 206462, MWC 758) and rings (2MASS J16042165-2130284, PDS 70) are associated with localmore » concave-up structures on the disk surface. We also show that the observed presence of an inner gap in scattered light still allows the possibility of a disk surface that is parallel to the light path from the star, or a disk that is shadowed by structures in the inner radii. Our analysis for rings does not show the presence of a vertical inner wall as often assumed in studies of disks with an inner gap. Finally, we summarize the implications of spiral and ring structures as potential signatures of ongoing planet formation.« less

Magnetic field dependent measurement techniques of surface tension of magnetic fluid at an air interface

NASA Astrophysics Data System (ADS)

Nair, Nishant; Virpura, Hiral; Patel, Rajesh

2015-06-01

We describe here two measurement techniques to determine surface tension of magnetic fluid. (i) magneti c field dependent capillary rise method and (ii) Taylor wavelength method in which the distance between the consecutive stable spikes was measured and then surface tension was calculated. The surface tension measurements from both the methods are compared. It is observed that surface tension of magnetic fluid increases with increase in magnetic field due to field dependent structure formation in magnetic fluid at an air interface. We have also measured magnetic susceptibility and surface tension for different volume fractions. The measurement of magnetic susceptibility is carried out using Quincke's experimental techniques.

Energy and structure of bonds in the interaction of organic anions with layered double hydroxide nanosheets: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Tsukanov, A. A.; Psakhie, S. G.

2016-01-01

The application of hybrid and hierarchical nanomaterials based on layered hydroxides and oxyhydroxides of metals is a swiftly progressing field in biomedicine. Layered double hydroxides (LDH) possess a large specific surface area, significant surface electric charge and biocompatibility. Their physical and structural properties enable them to adsorb various kinds of anionic species and to transport them into cells. However, possible side effects resulting from the interaction of LDH with anions of the intercellular and intracellular medium need to be considered, since such interaction can potentially disrupt ion transport, signaling processes, apoptosis, nutrition and proliferation of living cells. In the present paper molecular dynamics is used to determine the energies of interaction of organic anions (aspartic acid, glutamic acid and bicarbonate) with a fragment of layered double hydroxide Mg/Al-LDH. The average number of hydrogen bonds between the anions and the hydroxide surface and characteristic binding configurations are determined. Possible effects of LDH on the cell resulting from binding of protein fragments and replacement of native intracellular anions with delivered anions are considered.

Determination of the structure of subsurface layers by means of coaxial time-of-flight scattering and recoiling spectrometry (TOF-SARS)

NASA Astrophysics Data System (ADS)

Wang, Y.; Teplov, S. V.; Rabalais, J. W.

1994-05-01

It is demonstrated that both surface and subsurface structural information can be obtained from Si{100}-(2 × 1) and Si{100}-(1 × 1)-H by coupling coaxial time-of-flight scattering and recoiling spectrometry (TOF-SARS) with three-dimensional trajectory simulations. Experimentally, backscattering intensity versus incident α angle scans at a scattering angle of ˜ 180° have been measured for 2 keV He + incident on both the (2 × 1) and (1 × 1)-H surfaces. Computationally, an efficient three-dimensional version of the Monte Carlo computer code RECAD has been developed and applied to simulation of the TOF-SARS results. An R (reliability) factor has been introduced for quantitative evaluation of the agreement between experimental and simulated scans. For the case of 2 keV He + scattering from Si{100}, scattering features can be observed and delineated from as many as 14 atomic layers ( ˜ 18 Å) below the surface. The intradimer spacing D is determined as 2.2 Å from the minimum in the R-factor versus D plot.

Micro arc oxidized HAp-TiO 2 nanostructured hybrid layers-part I: Effect of voltage and growth time

NASA Astrophysics Data System (ADS)

Abbasi, S.; Bayati, M. R.; Golestani-Fard, F.; Rezaei, H. R.; Zargar, H. R.; Samanipour, F.; Shoaei-Rad, V.

2011-05-01

Micro arc oxidation was employed to grow hydroxyapatite-TiO 2 nanostructured porous composite layers. The layers were synthesized on the titanium substrates in the electrolytes consisting of calcium acetate and sodium β-glycerophosphate salts under different applied voltages for various times. SEM and AFM investigations revealed a porous structure and rough surface where the pores size and the surface roughness were respectively determined as 70-650 nm and 9.8-12.7 nm depending on the voltage and time. Chemical composition and phase structure of the layers were evaluated using EDX, XPS, and XRD methods. The layers consisted of the hydroxyapatite, anatase, α-TCP, and calcium titanatephases with a varying fraction depending on the growth conditions. The hydroxyapatite crystalline size was also determined as ˜42 nm. The sample fabricated under the voltage of 350 V for 3 min exhibited the most appropriate Ca/P ratio (˜1.60) as well as the highest amount of the hydroxyapatite phase. This sample had a fine surface morphology and a high pores density.

Electronic Structure and Transport in Solids from First Principles

NASA Astrophysics Data System (ADS)

Mustafa, Jamal Ibrahim

The focus of this dissertation is the determination of the electronic structure and trans- port properties of solids. We first review some of the theory and computational methodology used in the calculation of electronic structure and materials properties. Throughout the dissertation, we make extensive use of state-of-the-art software packages that implement density functional theory, density functional perturbation theory, and the GW approximation, in addition to specialized methods for interpolating matrix elements for extremely accurate results. The first application of the computational framework introduced is the determination of band offsets in semiconductor heterojunctions using a theory of quantum dipoles at the interface. This method is applied to the case of heterojunction formed between a new metastable phase of silicon, with a rhombohedral structure, and cubic silicon. Next, we introduce a novel method for the construction of localized Wannier functions, which we have named the optimized projection functions method (OPFM). We illustrate the method on a variety of systems and find that it can reliably construct localized Wannier functions with minimal user intervention. We further develop the OPFM to investigate a class of materials called topological insulators, which are insulating in the bulk but have conductive surface states. These properties are a result of a nontrivial topology in their band structure, which has interesting effects on the character of the Wannier functions. In the last sections of the main text, the noble metals are studied in great detail, including their electronic properties and carrier dynamics. In particular, we investigate, the Fermi surface properties of the noble metals, specifically electron-phonon scattering lifetimes, and subsequently the transport properties determined by carriers on the Fermi surface. To achieve this, a novel sampling technique is developed, with wide applicability to transport calculations. Additionally, the generation and transport of hot carriers is studied extensively. The distribution of hot carriers generated from the decay of plasmons is explored over a range of energy, and the transport properties, particularly the lifetimes and mean-free-paths, of the hot carriers are determined. Lastly, appendices detailing the implementation of the algorithms developed in the work is presented, along with a useful derivation of the electron-plasmon matrix elements.

Hierarchical templating in deposition of semi-covalently imprinted inverse opal polythiophene film for femtomolar determination of human serum albumin.

PubMed

Dabrowski, Marcin; Cieplak, Maciej; Sharma, Piyush Sindhu; Borowicz, Pawel; Noworyta, Krzysztof; Lisowski, Wojciech; D'Souza, Francis; Kuhn, Alexander; Kutner, Wlodzimierz

2017-08-15

Nanostructured artificial receptor materials with unprecedented hierarchical structure for determination of human serum albumin (HSA) are designed and fabricated. For that purpose a new hierarchical template is prepared. This template allowed for simultaneous structural control of the deposited molecularly imprinted polymer (MIP) film on three length scales. A colloidal crystal templating with optimized electrochemical polymerization of 2,3'-bithiophene enables deposition of an MIP film in the form of an inverse opal. Thickness of the deposited polymer film is precisely controlled with the number of current oscillations during potentiostatic deposition of the imprinted poly(2,3'-bithiophene) film. Prior immobilization of HSA on the colloidal crystal allows formation of molecularly imprinted cavities exclusively on the internal surface of the pores. Furthermore, all binding sites are located on the surface of the imprinted cavities at locations corresponding to positions of functional groups present on the surface of HSA molecules due to prior derivatization of HSA molecules with appropriate functional monomers. This synergistic strategy results in a material with superior recognition performance. Integration of the MIP film as a recognition unit with a sensitive extended-gate field-effect transistor (EG-FET) transducer leads to highly selective HSA determination in the femtomolar concentration range. Copyright © 2017 Elsevier B.V. All rights reserved.

Photodissolution of ferrihydrite in the presence of oxalic acid: an in situ ATR-FTIR/DFT study.

PubMed

Bhandari, Narayan; Hausner, Douglas B; Kubicki, James D; Strongin, Daniel R

2010-11-02

The photodissolution of the iron oxyhydroxide, ferrihydrite, in the presence of oxalic acid was investigated with vibrational spectroscopy, density functional theory (DFT) calculations, and batch geochemical techniques that determined the composition of the solution phase during the dissolution process. Specifically, in situ attenuated total reflection Fourier transform infrared spectroscopy (ATR- FTIR) was used to determine the structure of the adsorbed layer during the dissolution process at a solution pH of 4.5. DFT based computations were used to interpret the vibrational data associated with the surface monolayer in order to help determine the structure of the adsorbed complexes. Results showed that at pH 4.5, oxalate adsorbed on ferrihydrite adopted a mononuclear bidentate (MNBD) binding geometry. Photodissolution at pH 4.5 exhibited an induction period where the rate of Fe(II) release was limited by a low concentration of adsorbed oxalate due to the site-blocking of carbonate that was intrinsic to the surface of the ferrihydrite starting material. Oxalate displaced this initial carbonate over time, and the dissolution rate showed a corresponding increase. Irradiation of oxalate/ferrihydrite at pH 4.5 also ultimately led to the appearance of carbonate reaction product (distinct from carbonate intrinsic to the starting material) on the surface.

Frictional and structural characterization of ion-nitrided low and high chromium steels

NASA Technical Reports Server (NTRS)

Spalvins, T.

1985-01-01

Low Cr steels AISI 41410, AISI 4340, and high Cr austenitic stainless steels AISI 304, AISI 316 were ion nitrided in a dc glow discharge plasma consisting of a 75 percent H2 - 25 percent N2 mixture. Surface compound layer phases were identified, and compound layer microhardness and diffusion zone microhardness profiles were established. Distinct differences in surface compound layer hardness and diffusion zone profiles were determined between the low and high Cr alloy steels. The high Cr stainless steels after ion nitriding displayed a hard compound layer and an abrupt diffusion zone. The compound layers of the high Cr stainless steels had a columnar structure which accounts for brittleness when layers are exposed to contact stresses. The ion nitrided surfaces of high and low Cr steels displayed a low coefficient of friction with respect to the untreated surfaces when examined in a pin and disk tribotester.

A New Green Ionic Liquid-Based Corrosion Inhibitor for Steel in Acidic Environments.

PubMed

Atta, Ayman M; El-Mahdy, Gamal A; Al-Lohedan, Hamad A; Ezzat, Abdel Rahman O

2015-06-17

This work examines the use of new hydrophobic ionic liquid derivatives, namely octadecylammonium tosylate (ODA-TS) and oleylammonium tosylate (OA-TS) for corrosion protection of steel in 1 M hydrochloric acid solution. Their chemical structures were determined from NMR analyses. The surface activity characteristics of the prepared ODA-TS and OA-TS were evaluated from conductance, surface tension and contact angle measurements. The data indicate the presence of a double bond in the chemical structure of OA-TS modified its surface activity parameters. Potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) measurements, scanning electron microscope (SEM), Energy dispersive X-rays (EDX) analysis and contact angle measurements were utilized to investigate the corrosion protection performance of ODA-TS and OA-TS on steel in acidic solution. The OA-TS and ODA-TS compounds showed good protection performance in acidic chloride solution due to formation of an inhibitive film on the steel surface.

Effect of control surface mass unbalance on the stability of a closed-loop active control system

NASA Technical Reports Server (NTRS)

Nissim, E.

1989-01-01

The effects on stability of inertial forces arising from closed-loop activation of mass-unbalanced control surfaces are studied analytically using inertial energy approach, similar to the aerodynamic energy approach used for flutter suppression. The limitations of a single control surface like a leading-edge (LE) control or a trailing-edge (TE) control are demonstrated and compared to the superior combined LE-TE mass unbalanced system. It is shown that a spanwise section for sensor location can be determined which ensures minimum sensitivity to the mode shapes of the aircraft. It is shown that an LE control exhibits compatibility between inertial stabilization and aerodynamic stabilization, and that a TE control lacks such compatibility. The results of the present work should prove valuable, both for the purpose of flutter suppression using mass unbalanced control surfaces, or for the stabilization of structural modes of large space structures by means of inertial forces.

Two-dimensional and three-dimensional evaluation of the deformation relief

NASA Astrophysics Data System (ADS)

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

2017-12-01

This work presents the experimental results concerning the research of the morphology of the face-centered cubic single crystal surface after compression deformation. Our aim is to identify the method of forming a quasiperiodic profile of single crystals with different crystal geometrical orientation and quantitative description of deformation structures. A set of modern methods such as optical and confocal microscopy is applied to determine the morphology of surface parameters. The results show that octahedral slip is an integral part of the formation of the quasiperiodic profile surface starting with initial strain. The similarity of the formation process of the surface profile at different scale levels is given. The size of consistent deformation regions is found. This is 45 µm for slip lines ([001]-single crystal) and 30 µm for mesobands ([110]-single crystal). The possibility of using two- and three-dimensional roughness parameters to describe the deformation structures was shown.

The relationship between surface topography, gravity anomalies, and temperature structure of convection

NASA Technical Reports Server (NTRS)

Parsons, B.; Daly, S.

1983-01-01

Consideration is given to the relationship between the temperature structure of mantle convection and the resulting surface topography and gravity anomalies, which are used in its investigation. Integral expressions relating the three variables as a function of wavelength are obtained with the use of Green's function solutions to the equations of motion for the case of constant-viscosity convection in a plane layer subject to a uniform gravitational field. The influence of the boundary conditions, particularly at large wavelengths, is pointed out, and surface topographies and gravity produced by convection are illustrated for a number of simple temperature distributions. It is shown that the upper thermal boundary layer plays an important role in determining the surface observables, while temperatures near the bottom of the layer affect mainly that boundary. This result is consistent with an explanation of geoid anomalies over mid-ocean swells in terms of convection beneath the lithosphere.

Crystal structure of LGR4-Rspo1 complex: insights into the divergent mechanisms of ligand recognition by leucine-rich repeat G-protein-coupled receptors (LGRs).

PubMed

Xu, Jin-Gen; Huang, Chunfeng; Yang, Zhengfeng; Jin, Mengmeng; Fu, Panhan; Zhang, Ni; Luo, Jian; Li, Dali; Liu, Mingyao; Zhou, Yan; Zhu, Yongqun

2015-01-23

Leucine-rich repeat G-protein-coupled receptors (LGRs) are a unique class of G-protein-coupled receptors characterized by a large extracellular domain to recognize ligands and regulate many important developmental processes. Among the three groups of LGRs, group B members (LGR4-6) recognize R-spondin family proteins (Rspo1-4) to stimulate Wnt signaling. In this study, we successfully utilized the "hybrid leucine-rich repeat technique," which fused LGR4 with the hagfish VLR protein, to obtain two recombinant human LGR4 proteins, LGR415 and LGR49. We determined the crystal structures of ligand-free LGR415 and the LGR49-Rspo1 complex. LGR4 exhibits a twisted horseshoe-like structure. Rspo1 adopts a flat and β-fold architecture and is bound in the concave surface of LGR4 in the complex through electrostatic and hydrophobic interactions. All the Rspo1-binding residues are conserved in LGR4-6, suggesting that LGR4-6 bind R-spondins through an identical surface. Structural analysis of our LGR4-Rspo1 complex with the previously determined LGR4 and LGR5 structures revealed that the concave surface of LGR4 is the sole binding site for R-spondins, suggesting a one-site binding model of LGR4-6 in ligand recognition. The molecular mechanism of LGR4-6 is distinct from the two-step mechanism of group A receptors LGR1-3 and the multiple-interface binding model of group C receptors LGR7-8, suggesting LGRs utilize the divergent mechanisms for ligand recognition. Our structures, together with previous reports, provide a comprehensive understanding of the ligand recognition by LGRs. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

A method for mandibular dental arch superimposition using 3D cone beam CT and orthodontic 3D digital model

PubMed Central

Park, Tae-Joon; Lee, Sang-Hyun

2012-01-01

Objective The purpose of this study was to develop superimposition method on the lower arch using 3-dimensional (3D) cone beam computed tomography (CBCT) images and orthodontic 3D digital modeling. Methods Integrated 3D CBCT images were acquired by substituting the dental portion of 3D CBCT images with precise dental images of an orthodontic 3D digital model. Images were acquired before and after treatment. For the superimposition, 2 superimposition methods were designed. Surface superimposition was based on the basal bone structure of the mandible by surface-to-surface matching (best-fit method). Plane superimposition was based on anatomical structures (mental and lingual foramen). For the evaluation, 10 landmarks including teeth and anatomic structures were assigned, and 30 times of superimpositions and measurements were performed to determine the more reproducible and reliable method. Results All landmarks demonstrated that the surface superimposition method produced relatively more consistent coordinate values. The mean distances of measured landmarks values from the means were statistically significantly lower with the surface superimpositions method. Conclusions Between the 2 superimposition methods designed for the evaluation of 3D changes in the lower arch, surface superimposition was the simpler, more reproducible, reliable method. PMID:23112948

Structure-function analysis of the auxilin J-domain reveals an extended Hsc70 interaction interface.

PubMed

Jiang, Jianwen; Taylor, Alexander B; Prasad, Kondury; Ishikawa-Brush, Yumiko; Hart, P John; Lafer, Eileen M; Sousa, Rui

2003-05-20

J-domains are widespread protein interaction modules involved in recruiting and stimulating the activity of Hsp70 family chaperones. We have determined the crystal structure of the J-domain of auxilin, a protein which is involved in uncoating clathrin-coated vesicles. Comparison to the known structures of J-domains from four other proteins reveals that the auxilin J-domain is the most divergent of all J-domain structures described to date. In addition to the canonical J-domain features described previously, the auxilin J-domain contains an extra N-terminal helix and a long loop inserted between helices I and II. The latter loop extends the positively charged surface which forms the Hsc70 binding site, and is shown by directed mutagenesis and surface plasmon resonance to contain side chains important for binding to Hsc70.

Tuning structure of oppositely charged nanoparticle and protein complexes

NASA Astrophysics Data System (ADS)

Kumar, Sugam; Aswal, V. K.; Callow, P.

2014-04-01

Small-angle neutron scattering (SANS) has been used to probe the structures of anionic silica nanoparticles (LS30) and cationic lyszyme protein (M.W. 14.7kD, I.P. ˜ 11.4) by tuning their interaction through the pH variation. The protein adsorption on nanoparticles is found to be increasing with pH and determined by the electrostatic attraction between two components as well as repulsion between protein molecules. We show the strong electrostatic attraction between nanoparticles and protein molecules leads to protein-mediated aggregation of nanoparticles which are characterized by fractal structures. At pH 5, the protein adsorption gives rise to nanoparticle aggregation having surface fractal morphology with close packing of nanoparticles. The surface fractals transform to open structures of mass fractal morphology at higher pH (7 and 9) on approaching isoelectric point (I.P.).

Electron-Beam Lithographic Grafting of Functional Polymer Structures from Fluoropolymer Substrates.

PubMed

Gajos, Katarzyna; Guzenko, Vitaliy A; Dübner, Matthias; Haberko, Jakub; Budkowski, Andrzej; Padeste, Celestino

2016-10-07

Well-defined submicrometer structures of poly(dimethylaminoethyl methacrylate) (PDMAEMA) were grafted from 100 μm thick films of poly(ethene-alt-tetrafluoroethene) after electron-beam lithographic exposure. To explore the possibilities and limits of the method under different exposure conditions, two different acceleration voltages (2.5 and 100 keV) were employed. First, the influence of electron energy and dose on the extent of grafting and on the structure's morphology was determined via atomic force microscopy. The surface grafting with PDMAEMA was confirmed by advanced surface analytical techniques such as time-of-flight secondary ion mass spectrometry and X-ray photoelectron spectroscopy. Additionally, the possibility of effective postpolymerization modification of grafted structures was demonstrated by quaternization of the grafted PDMAEMA to the polycationic QPDMAEMA form and by exploiting electrostatic interactions to bind charged organic dyes and functional proteins.

Surface modification and characterization of aramid fibers with hybrid coating

NASA Astrophysics Data System (ADS)

Chen, Jianrui; Zhu, Yaofeng; Ni, Qingqing; Fu, Yaqin; Fu, Xiang

2014-12-01

Aramid fibers were modified through solution dip-coating and interfacial in situ polymerization using a newly synthesized SiO2/shape memory polyurethane (SiO2/SMPU) hybrid. Fourier transform infrared and X-ray photoelectron spectroscopy indicated that the synthesized SiO2/SMPU hybrid successfully coated the fiber surface. The surface morphology of the aramid fibers and the single fiber tensile strength and interfacial shear strength (IFSS) of the composites were determined. The IFSS of the fiber coated with the hybrid improved by 45%, which benefited from a special "pizza-like" structure on the fiber surface.

Adsorption effectiveness of β-lactoglobulin onto gold surface determined by quartz crystal microbalance.

PubMed

Jachimska, B; Świątek, S; Loch, J I; Lewiński, K; Luxbacher, T

2018-06-01

Bovine β-lactoglobulin (LGB) is a transport protein that can bind to its structure hydrophobic bioactive molecules. Due to the lack of toxicity, high stability and pH-dependent molecular binding mechanism, lactoglobulin can be used as a carrier of sparingly soluble drugs. Dynamic light scattering has confirmed LGB's tendency to create oligomeric forms. The hydrodynamic diameter of LGB molecules varies from 4 nm to 6 nm in the pH range of 2-10 and ionic strength I = 0.001-0.15 M, which corresponds to the presence of mono or dimeric LGB forms. The LGB zeta potential varies from 26.5 mV to -33.3 mV for I = 0.01 M and from 13.3 mV to -16 mV for I = 0.15 M in the pH range of 2-10. The isoelectric point is at pH 4.8. As a result of strong surface charge compensation, the maximum effective ionization degree of the LGB molecule is 35% for ionic strength I = 0.01 M and 22% for I = 0.15 M. The effectiveness of adsorption is linked with the properties of the protein, as well as those of the adsorption surface. The functionalization of gold surfaces with β-lactoglobulin (LGB) was studied using a quartz crystal microbalance with energy dissipation monitoring (QCM-D). The effectiveness of LGB adsorption correlates strongly with a charge of gold surface and the zeta potential of the molecule. The greatest value of the adsorbed mass was observed in the pH range in which LGB has a positive zeta potential values, below pH 4.8. This observation shows that electrostatic interactions play a dominant role in LGB adsorption on gold surfaces. Based on the adsorbed mass, protein orientation on gold surfaces was determined. The preferential side-on orientation of LGB molecules observed in the adsorption layer is consistent with the direction of the molecule dipole momentum determined by molecular dynamics simulations of the protein (MD). The use of the QCM-D method also allowed us to determine the effectiveness of adsorption of LGB on gold surface. Knowing the mechanism of LGB adsorption is significant importance for determining the optimum conditions for immobilizing this protein on solid surfaces. As β-lactoglobulin is a protein that binds various ligands, the binding properties of immobilized β-lactoglobulin can be used to design controlled protein structures for biomedical applications. Copyright © 2018 Elsevier B.V. All rights reserved.

Site-specific orientation of an α-helical peptide ovispirin-1 from isotope-labeled SFG spectroscopy.

PubMed

Ding, Bei; Laaser, Jennifer E; Liu, Yuwei; Wang, Pengrui; Zanni, Martin T; Chen, Zhan

2013-11-27

Sum-frequency generation (SFG) vibrational spectroscopy is often used to probe the backbone structures and orientations of polypeptides at surfaces. Using the ovispirin-1 polypeptide at the solid/liquid interface of polystyrene, we demonstrate for the first time that SFG can probe the polarization response of a single-isotope-labeled residue. To interpret the spectral intensities, we simulated the spectra using an excitonic Hamiltonian approach. We show that the polarization dependence of either the label or the unlabeled amide I band alone does not provide sufficient structural constraints to obtain both the tilt and the twist of the ovispirin helix at a solid/liquid interface, but that both can be determined from the polarization dependence of the complete spectrum. For ovispirin, the detailed analysis of the polarized SFG experimental data shows that the helix axis is tilted at roughly 138° from the surface normal, and the transition dipole of the isotope-labeled C═O group is tilted at 23° from the surface normal, with the hydrophobic region facing the polystyrene surface. We further demonstrate that the Hamiltonian approach is able to address the coupling effect and the structural disorder. For comparison, we also collected the FTIR spectrum of ovispirin under similar conditions, which reveals the enhanced sensitivity of SFG for structural studies of single monolayer peptide surfaces. Our study provides insight into how structural and environmental effects appear in SFG spectra of the amide I band and establishes that SFG of isotope-labeled peptides will be a powerful technique for elucidating secondary structures with residue-by-residue resolution.

Site-specific Orientation of an α-helical Peptide Ovispirin-1 from Isotope Labeled SFG Spectroscopy

PubMed Central

Ding, Bei; Laaser, Jennifer E.; Liu, Yuwei; Wang, Pengrui; Zanni, Martin T.; Chen, Zhan

2013-01-01

Sum-frequency generation (SFG) vibrational spectroscopy is often used to probe the backbone structures and orientations of polypeptides at surfaces. Using the ovispirin-1 polypeptide at the solid/liquid interface of polystyrene, we demonstrate for the first time that SFG can probe the polarization response of a single isotope labeled residue. To interpret the spectral intensities, we simulated the spectra using an excitonic Hamiltonian approach. We show that the polarization dependence of either the label or the unlabeled amide I band alone does not provide sufficient structural constraints to obtain both the tilt and the twist of the ovispirin helix at a solid/liquid interface, but that both can be determined from the polarization dependence of the complete spectrum. For ovispirin, the detailed analysis of the polarized SFG experimental data shows that the helix axis is tilted at roughly 138 degrees from the surface normal, and the transition dipole of the isotope labeled C=O group is tilted at 23 degrees from the surface normal, with the hydrophobic region facing the polystyrene surface. We further demonstrated that the Hamiltonian approach is able to address the coupling effect and the structural disorder. For comparison, we also collected the FTIR spectrum of ovispirin under similar conditions, which reveals the enhanced sensitivity of SFG for structural studies of single monolayer peptide surfaces. Our study provides insight into how structural and environmental effects appear in SFG spectra of the amide I band and establishes that SFG of isotope labeled peptides will be a powerful technique for elucidating secondary structures with residue-by-residue resolution. PMID:24228619

Neurodegenerative disease mutations in TREM2 reveal a functional surface and distinct loss-of-function mechanisms

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

Kober, Daniel L.; Alexander-Brett, Jennifer M.; Karch, Celeste M.

Genetic variations in the myeloid immune receptor TREM2 are linked to several neurodegenerative diseases. To determine how TREM2 variants contribute to these diseases, we performed structural and functional studies of wild-type and variant proteins. Our 3.1 Å TREM2 crystal structure revealed that mutations found in Nasu-Hakola disease are buried whereas Alzheimer’s disease risk variants are found on the surface, suggesting that these mutations have distinct effects on TREM2 function. Biophysical and cellular methods indicate that Nasu-Hakola mutations impact protein stability and decrease folded TREM2 surface expression, whereas Alzheimer’s risk variants impact binding to a TREM2 ligand. Additionally, the Alzheimer’s riskmore » variants appear to epitope map a functional surface on TREM2 that is unique within the larger TREM family. These findings provide a guide to structural and functional differences among genetic variants of TREM2, indicating that therapies targeting the TREM2 pathway should be tailored to these genetic and functional differences with patient-specific medicine approaches for neurodegenerative disorders.« less

Conductive aluminum line formation on aluminum nitride surface by infrared nanosecond laser

NASA Astrophysics Data System (ADS)

Kozioł, Paweł E.; Antończak, Arkadiusz J.; Szymczyk, Patrycja; Stępak, Bogusz; Abramski, Krzysztof M.

2013-12-01

In this paper the fabrication of conductive aluminum paths on AlN ceramic's surface due to the interaction of laser radiation Nd:YAG (1.064 μm) is presented. The metallization process produces an appropriate power value on the ceramics surface to ensure the correct temperature (2200 °C) for which aluminum and nitrogen bonds are broken. Studies have been undertaken on creating low-ohmic structures depending on the parameters such as radiation power, scanning speed, the coverage of subsequent pulses and the environmental impact of the process (air, nitrogen, argon). Furthermore, with regards to the application of this method, it was significant to determine the thickness of the functional layer. A structure of the resistivity of ρ = 0.64 × 10-6 Ω m and aluminum layer thickness of 10 μm was achieved for the process carried out on the inert gas, argon. In addition, a quantitative analysis of nitrogen and aluminum for laser-treated structures was conducted. The performed tests confirmed that the highest amount of aluminum was produced on the surface treated by laser radiation in the environment of the process gas, argon.

Identification of Characteristic Macromolecules of Escherichia coli Genotypes by Atomic Force Microscope Nanoscale Mechanical Mapping

NASA Astrophysics Data System (ADS)

Chang, Alice Chinghsuan; Liu, Bernard Haochih

2018-02-01

The categorization of microbial strains is conventionally based on the molecular method, and seldom are the morphological characteristics in the bacterial strains studied. In this research, we revealed the macromolecular structures of the bacterial surface via AFM mechanical mapping, whose resolution was not only determined by the nanoscale tip size but also the mechanical properties of the specimen. This technique enabled the nanoscale study of membranous structures of microbial strains with simple specimen preparation and flexible working environments, which overcame the multiple restrictions in electron microscopy and label-enable biochemical analytical methods. The characteristic macromolecules located among cellular surface were considered as surface layer proteins and were found to be specific to the Escherichia coli genotypes, from which the averaged molecular sizes were characterized with diameters ranging from 38 to 66 nm, and the molecular shapes were kidney-like or round. In conclusion, the surface macromolecular structures have unique characteristics that link to the E. coli genotype, which suggests that the genomic effects on cellular morphologies can be rapidly identified using AFM mechanical mapping. [Figure not available: see fulltext.

Mobility power flow analysis of an L-shaped plate structure subjected to acoustic excitation

NASA Technical Reports Server (NTRS)

Cuschieri, J. M.

1989-01-01

An analytical investigation based on the Mobility Power Flow method is presented for the determination of the vibrational response and power flow for two coupled flat plate structures in an L-shaped configuration, subjected to acoustical excitation. The principle of the mobility power flow method consists of dividing the global structure into a series of subsystems coupled together using mobility functions. Each separate subsystem is analyzed independently to determine the structural mobility functions for the junction and excitation locations. The mobility functions, together with the characteristics of the junction between the subsystems, are then used to determine the response of the global structure and the power flow. In the coupled plate structure considered here, mobility power flow expressions are derived for excitation by an incident acoustic plane wave. In this case, the forces (acoustic pressures) acting on the structure are dependent on the response of the structure because of the scattered pressure component. The interaction between the structure and the fluid leads to the derivation of a corrected mode shape for the plates' normal surface velocity and also for the structure mobility functions. The determination of the scattered pressure components in the expressions for the power flow represents an additional component in the power flow balance for the source plate and the receiver plate. This component represents the radiated acoustical power from the plate structure.

Structural and biophysical analysis of interactions between cod and human uracil-DNA N-glycosylase (UNG) and UNG inhibitor (Ugi)

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

Assefa, Netsanet Gizaw; Niiranen, Laila; University of Turku, FIN-20014 Turku

2014-08-01

A structural and biophysical study of the interactions between cod and human uracil-DNA N-glycosylase (UNG) and their inhibitor Ugi is presented. The stronger interaction between cod UNG and Ugi can be explained by a greater positive electrostatic surface potential. Uracil-DNA N-glycosylase from Atlantic cod (cUNG) shows cold-adapted features such as high catalytic efficiency, a low temperature optimum for activity and reduced thermal stability compared with its mesophilic homologue human UNG (hUNG). In order to understand the role of the enzyme–substrate interaction related to the cold-adapted properties, the structure of cUNG in complex with a bacteriophage encoded natural UNG inhibitor (Ugi)more » has been determined. The interaction has also been analyzed by isothermal titration calorimetry (ITC). The crystal structure of cUNG–Ugi was determined to a resolution of 1.9 Å with eight complexes in the asymmetric unit related through noncrystallographic symmetry. A comparison of the cUNG–Ugi complex with previously determined structures of UNG–Ugi shows that they are very similar, and confirmed the nucleotide-mimicking properties of Ugi. Biophysically, the interaction between cUNG and Ugi is very strong and shows a binding constant (K{sub b}) which is one order of magnitude larger than that for hUNG–Ugi. The binding of both cUNG and hUNG to Ugi was shown to be favoured by both enthalpic and entropic forces; however, the binding of cUNG to Ugi is mainly dominated by enthalpy, while the entropic term is dominant for hUNG. The observed differences in the binding properties may be explained by an overall greater positive electrostatic surface potential in the protein–Ugi interface of cUNG and the slightly more hydrophobic surface of hUNG.« less

The general linear inverse problem - Implication of surface waves and free oscillations for earth structure.

NASA Technical Reports Server (NTRS)

Wiggins, R. A.

1972-01-01

The discrete general linear inverse problem reduces to a set of m equations in n unknowns. There is generally no unique solution, but we can find k linear combinations of parameters for which restraints are determined. The parameter combinations are given by the eigenvectors of the coefficient matrix. The number k is determined by the ratio of the standard deviations of the observations to the allowable standard deviations in the resulting solution. Various linear combinations of the eigenvectors can be used to determine parameter resolution and information distribution among the observations. Thus we can determine where information comes from among the observations and exactly how it constraints the set of possible models. The application of such analyses to surface-wave and free-oscillation observations indicates that (1) phase, group, and amplitude observations for any particular mode provide basically the same type of information about the model; (2) observations of overtones can enhance the resolution considerably; and (3) the degree of resolution has generally been overestimated for many model determinations made from surface waves.

Remote determination of the velocity index and mean streamwise velocity profiles

NASA Astrophysics Data System (ADS)

Johnson, E. D.; Cowen, E. A.

2017-09-01

When determining volumetric discharge from surface measurements of currents in a river or open channel, the velocity index is typically used to convert surface velocities to depth-averaged velocities. The velocity index is given by, k=Ub/Usurf, where Ub is the depth-averaged velocity and Usurf is the local surface velocity. The USGS (United States Geological Survey) standard value for this coefficient, k = 0.85, was determined from a series of laboratory experiments and has been widely used in the field and in laboratory measurements of volumetric discharge despite evidence that the velocity index is site-specific. Numerous studies have documented that the velocity index varies with Reynolds number, flow depth, and relative bed roughness and with the presence of secondary flows. A remote method of determining depth-averaged velocity and hence the velocity index is developed here. The technique leverages the findings of Johnson and Cowen (2017) and permits remote determination of the velocity power-law exponent thereby, enabling remote prediction of the vertical structure of the mean streamwise velocity, the depth-averaged velocity, and the velocity index.

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.

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.

The capillary adhesion technique: a versatile method for determining the liquid adhesion force and sample stiffness

PubMed Central

Gandyra, Daniel; Gorb, Stanislav; Barthlott, Wilhelm

2015-01-01

Summary We report a novel, practical technique for the concerted, simultaneous determination of both the adhesion force of a small structure or structural unit (e.g., an individual filament, hair, micromechanical component or microsensor) to a liquid and its elastic properties. The method involves the creation and development of a liquid meniscus upon touching a liquid surface with the structure, and the subsequent disruption of this liquid meniscus upon removal. The evaluation of the meniscus shape immediately before snap-off of the meniscus allows the quantitative determination of the liquid adhesion force. Concurrently, by measuring and evaluating the deformation of the structure under investigation, its elastic properties can be determined. The sensitivity of the method is remarkably high, practically limited by the resolution of the camera capturing the process. Adhesion forces down to 10 µN and spring constants up to 2 N/m were measured. Three exemplary applications of this method are demonstrated: (1) determination of the water adhesion force and the elasticity of individual hairs (trichomes) of the floating fern Salvinia molesta. (2) The investigation of human head hairs both with and without functional surface coatings (a topic of high relevance in the field of hair cosmetics) was performed. The method also resulted in the measurement of an elastic modulus (Young’s modulus) for individual hairs of 3.0 × 105 N/cm2, which is within the typical range known for human hair. (3) Finally, the accuracy and validity of the capillary adhesion technique was proven by examining calibrated atomic force microscopy cantilevers, reproducing the spring constants calibrated using other methods. PMID:25671147

Digital surfaces and thicknesses of selected hydrogeologic units of the Floridan aquifer system in Florida and parts of Georgia, Alabama, and South Carolina

USGS Publications Warehouse

Williams, Lester J.; Dixon, Joann F.

2015-01-01

Digital surfaces and thicknesses of selected hydrogeologic units of the Floridan aquifer system were developed to define an updated hydrogeologic framework as part of the U.S. Geological Survey Groundwater Resources Program. The dataset contains structural surfaces depicting the top and base of the aquifer system, its major and minor hydrogeologic units and zones, geophysical marker horizons, and the altitude of the 10,000-milligram-per-liter total dissolved solids boundary that defines the approximate fresh and saline parts of the aquifer system. The thicknesses of selected major and minor units or zones were determined by interpolating points of known thickness or from raster surface subtraction of the structural surfaces. Additional data contained include clipping polygons; regional polygon features that represent geologic or hydrogeologic aspects of the aquifers and the minor units or zones; data points used in the interpolation; and polygon and line features that represent faults, boundaries, and other features in the aquifer system.

The role of Proteus mirabilis cell wall features in biofilm formation.

PubMed

Czerwonka, Grzegorz; Guzy, Anna; Kałuża, Klaudia; Grosicka, Michalina; Dańczuk, Magdalena; Lechowicz, Łukasz; Gmiter, Dawid; Kowalczyk, Paweł; Kaca, Wiesław

2016-11-01

Biofilms formed by Proteus mirabilis strains are a serious medical problem, especially in the case of urinary tract infections. Early stages of biofilm formation, such as reversible and irreversible adhesion, are essential for bacteria to form biofilm and avoid eradication by antibiotic therapy. Adhesion to solid surfaces is a complex process where numerous factors play a role, where hydrophobic and electrostatic interactions with solid surface seem to be substantial. Cell surface hydrophobicity and electrokinetic potential of bacterial cells depend on their surface composition and structure, where lipopolysaccharide, in Gram-negative bacteria, is prevailing. Our studies focused on clinical and laboratory P. mirabilis strains, where laboratory strains have determined LPS structures. Adherence and biofilm formation tests revealed significant differences between strains adhered in early stages of biofilm formation. Amounts of formed biofilm were expressed by the absorption of crystal violet. Higher biofilm amounts were formed by the strains with more negative values of zeta potential. In contrast, high cell surface hydrophobicity correlated with low biofilm amount.

Structural properties 3,16-bis triisopropylsilylethynyl (pentacene) (TIPS-pentacene) thin films onto organic dielectric layer using slide coating method

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

Rusnan, Fara Naila; Mohamad, Khairul Anuar; Seria, Dzul Fahmi Mohd Husin

3,16-bis triisopropylsilylethynyl (Pentacene) (TIPS-Pentacene) compactable interface property is important in order to have a good arrangement of molecular structure. Comparison for TIPS-Pentacene deposited between two different surface layers conducted. 0.1wt% TIPS-Pentacene diluted in chloroform were deposited onto poly(methylmeaclyrate) (PMMA) layered transparent substrates using slide coating method. X-ray diffraction (XRD) used to determine crystallinity of thin films. Series of (00l) diffraction peaks obtained with sharp first peaks (001) for TIPS-Pentacene deposited onto PMMA layer at 5.35° and separation of 16.3 Å. Morphology and surface roughness were carried out using scanning electron microscope (SEM) and surface profilemeter LS500, respectively.TIPS-Pentacene deposited onto PMMAmore » layer formed needled-like-shape grains with 10.26 nm surface roughness. These properties were related as thin film formed and its surface roughness plays important role towards good mobility devices.« less

Observation of surface superstructure induced by systematic vacancies in the topological Dirac semimetal Cd3As2

NASA Astrophysics Data System (ADS)

Butler, Christopher J.; Tseng, Yi; Hsing, Cheng-Rong; Wu, Yu-Mi; Sankar, Raman; Wang, Mei-Fang; Wei, Ching-Ming; Chou, Fang-Cheng; Lin, Minn-Tsong

2017-02-01

The Dirac semimetal phase found in Cd3As2 is protected by a C4 rotational symmetry derived from a corkscrew arrangement of systematic Cd vacancies in its complicated crystal structure. It is therefore surprising that no microscopic observation, direct or indirect, of these systematic vacancies has so far been described. To this end, we revisit the cleaved (112) surface of Cd3As2 using a combined approach of scanning tunneling microscopy and ab initio calculations. We determine the exact position of the (112) plane at which Cd3As2 naturally cleaves, and describe in detail a structural periodicity found at the reconstructed surface, consistent with that expected to arise from the systematic Cd vacancies. This reconciles the current state of microscopic surface observations with those of crystallographic and theoretical models, and demonstrates that this vacancy superstructure, central to the preservation of the Dirac semimetal phase, survives the cleavage process and retains order at the surface.

Revealing the fine details of functionalized silica surfaces by solid-state NMR and adsorption isotherm measurements: the case of fluorinated stationary phases for liquid chromatography.

PubMed

Ciogli, Alessia; Simone, Patrizia; Villani, Claudio; Gasparrini, Francesco; Laganà, Aldo; Capitani, Donatella; Marchetti, Nicola; Pasti, Luisa; Massi, Alessandro; Cavazzini, Alberto

2014-06-23

The structural and chromatographic characterization of two novel fluorinated mesoporous materials prepared by covalent reaction of 3-(pentafluorophenyl)propyldimethylchlorosilane and perfluorohexylethyltrichlorosilane with 2.5 μm fully porous silica particles is reported. The adsorbents were characterized by solid state (29)Si, (13)C, and (19)F NMR spectroscopy, low-temperature nitrogen adsorption, elemental analysis (C and F), and various chromatographic measurements, including the determination of adsorption isotherms. The structure and abundance of the different organic surface species, as well as the different silanol types, were determined. In particular, the degree of so-called horizontal polymerization, that is, Si-O-Si bridging parallel to the silica surface due to the reaction, under "quasi-dry" conditions, of trifunctional silanizing agents with the silica surface was quantified. Significant agreement was found between the information provided by solid-state NMR, elemental analysis, and excess isotherms regarding the amount of surface residual silanol groups, on the one hand, and the degree of surface functionalization, on the other. Finally, the kinetic performance of the fluorinated materials as separation media for applications in near-ultrahigh-performance liquid chromatography was evaluated. At reduced velocities of about 5.5 (ca. 600 bar backpressure at room temperature) with 3 mm diameter columns and toluene as test compound, reduced plate heights on the order of 2 were obtained on columns of both adsorbents. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Downward-deployed tethered satellite systems, measurement techniques, and instrumentation - A review

NASA Technical Reports Server (NTRS)

Brown, Kenneth G.; Melfi, Leonard T., Jr.; Upchurch, Billy T.; Wood, George M., Jr.

1992-01-01

This paper describes a number of scheduled and proposed Shuttle-based downward-deployed tethered satellite systems (TSSs) the purpose of which is to determine the structure of the lower thermosphere and to measure the atmospheric and aerodynamic effects in the vicinity of the satellite, the aerothermodynamic effects on the satellite's surface, and the dynamics of the tether and its endmass, the satellite. The instruments for the downward-deployed tethered missions will include mass spectrometers and other density sensors, plasma instrumentation, optical spectrophotometers, magnetometers, and instrumentation to measure the effects on satellite surface (such as the surface temperature, heat transfer, and pressure; gas adsorption on surfaces, chemistry with other gas molecules and surface material, and desorption from the surface; and surface charging).

Comblike poly(ethylene oxide)/hydrophobic C6 branched chitosan surfactant polymers as anti-infection surface modifying agents.

PubMed

Mai-ngam, Katanchalee

2006-05-01

A series of structurally well-defined poly(ethylene oxide)/hydrophobic C6 branched chitosan surfactant polymers that undergo surface induced self assembly on hydrophobic biomaterial surfaces were synthesized and characterized. The surfactant polymers consist of low molecular weight (Mw) chitosan backbone with hydrophilic poly(ethylene oxide) (PEO) and hydrophobic hexyl pendant groups. Chitosan was depolymerized by nitrous acid deaminative cleavage. Hexanal and aldehyde-terminated PEO chains were simultaneously attached to low Mw chitosan hydrochloride via reductive amination. The surfactant polymers were prepared with various ratios of the two side chains. The molecular composition of the surfactant polymers was determined by FT-IR and 1H NMR. Surface active properties at the air-water interface were determined by Langmuir film balance measurements. The surfactant polymers with PEO/hexyl ratios of 1:3.0 and 1:14.4 were used as surface modifying agents to investigate their anti-infection properties. E. coli adhesion on Silastic surface was decreased significantly by the surfactant polymer with PEO/hexyl 1:3.0. Surface growth of adherent E. coli was effectively suppressed by both tested surfactant polymers.

Absolute surface energy calculations of Wurtzite (0001)/(000-1): a study of ZnO and GaN

NASA Astrophysics Data System (ADS)

Zhang, Jingzhao; Zhang, Yiou; Tse, Kinfai; Deng, Bei; Xu, Hu; Zhu, Junyi

The accurate absolute surface energies of (0001)/(000-1) surfaces of wurtzite structures are crucial in determining the thin film growth mode of important energy materials. However, the surface energies still remain to be solved due to the intrinsic difficulty of calculating dangling bond energy of asymmetrically bonded surface atoms. We used a pseudo-hydrogen passivation method to estimate the dangling bond energy and calculate the polar surfaces of ZnO and GaN. The calculations were based on the pseudo chemical potentials obtained from a set of tetrahedral clusters or simple pseudo-molecules, using density functional theory approaches, for both GGA and HSE. And the surface energies of (0001)/(000-1) surfaces of wurtzite ZnO and GaN we obtained showed relatively high self-consistencies. A wedge structure calculation with a new bottom surface passivation scheme of group I and group VII elements was also proposed and performed to show converged absolute surface energy of wurtzite ZnO polar surfaces. Part of the computing resources was provided by the High Performance Cluster Computing Centre, Hong Kong Baptist University. This work was supported by the start-up funding and direct Grant with the Project code of 4053134 at CUHK.

Elucidation of Peptide-Directed Palladium Surface Structure for Biologically Tunable Nanocatalysts

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

Bedford, Nicholas M.; Ramezani-Dakhel, Hadi; Slocik, Joseph M.

Peptide-enabled synthesis of inorganic nanostructures represents an avenue to access catalytic materials with tunable and optimized properties. This is achieved via peptide complexity and programmability that is missing in traditional ligands for catalytic nanomaterials. Unfortunately, there is limited information available to correlate peptide sequence to particle structure and catalytic activity to date. As such, the application of peptide-enabled nanocatalysts remains limited to trial and error approaches. In this paper, a hybrid experimental and computational approach is introduced to systematically elucidate biomolecule-dependent structure/function relationships for peptide-capped Pd nanocatalysts. Synchrotron X-ray techniques were used to uncover substantial particle surface structural disorder, whichmore » was dependent upon the amino acid sequence of the peptide capping ligand. Nanocatalyst configurations were then determined directly from experimental data using reverse Monte Carlo methods and further refined using molecular dynamics simulation, obtaining thermodynamically stable peptide-Pd nanoparticle configurations. Sequence-dependent catalytic property differences for C-C coupling and olefin hydrogenation were then eluddated by identification of the catalytic active sites at the atomic level and quantitative prediction of relative reaction rates. This hybrid methodology provides a clear route to determine peptide-dependent structure/function relationships, enabling the generation of guidelines for catalyst design through rational tailoring of peptide sequences« less

Structure-activity relationship of the ionic cocrystal: 5-amino-2-naphthalene sulfonate·ammonium ions for pharmaceutical applications

NASA Astrophysics Data System (ADS)

Sangeetha, M.; Mathammal, R.

2018-02-01

The ionic cocrystals of 5-amino-2-naphthalene sulfonate · ammonium ions (ANSA-ṡNH4+) were grown under slow evaporation method and examined in detail for pharmaceutical applications. The crystal structure and intermolecular interactions were studied from the single X-ray diffraction analysis and the Hirshfeld surfaces. The 2D fingerprint plots displayed the inter-contacts possible in the ionic crystal. Computational DFT method was established to determine the structural, physical and chemical properties. The molecular geometries obtained from the X-ray studies were compared with the optimized geometrical parameters calculated using DFT/6-31 + G(d,p) method. The band gap energy calculated from the UV-Visible spectral analysis and the HOMO-LUMO energy gap are compared. The theoretical UV-Visible calculations helped in determining the type of electronic transition taking place in the title molecule. The maximum absorption bands and transitions involved in the molecule represented the drug reaction possible. Non-linear optical properties were characterized from SHG efficiency measurements experimentally and the NLO parameters are also calculated from the optimized structure. The reactive sites within the molecule are detailed from the MEP surface maps. The molecular docking studies evident the structure-activity of the ionic cocrystal for anti-cancer drug property.

Elucidation of peptide-directed palladium surface structure for biologically tunable nanocatalysts.

PubMed

Bedford, Nicholas M; Ramezani-Dakhel, Hadi; Slocik, Joseph M; Briggs, Beverly D; Ren, Yang; Frenkel, Anatoly I; Petkov, Valeri; Heinz, Hendrik; Naik, Rajesh R; Knecht, Marc R

2015-05-26

Peptide-enabled synthesis of inorganic nanostructures represents an avenue to access catalytic materials with tunable and optimized properties. This is achieved via peptide complexity and programmability that is missing in traditional ligands for catalytic nanomaterials. Unfortunately, there is limited information available to correlate peptide sequence to particle structure and catalytic activity to date. As such, the application of peptide-enabled nanocatalysts remains limited to trial and error approaches. In this paper, a hybrid experimental and computational approach is introduced to systematically elucidate biomolecule-dependent structure/function relationships for peptide-capped Pd nanocatalysts. Synchrotron X-ray techniques were used to uncover substantial particle surface structural disorder, which was dependent upon the amino acid sequence of the peptide capping ligand. Nanocatalyst configurations were then determined directly from experimental data using reverse Monte Carlo methods and further refined using molecular dynamics simulation, obtaining thermodynamically stable peptide-Pd nanoparticle configurations. Sequence-dependent catalytic property differences for C-C coupling and olefin hydrogenation were then elucidated by identification of the catalytic active sites at the atomic level and quantitative prediction of relative reaction rates. This hybrid methodology provides a clear route to determine peptide-dependent structure/function relationships, enabling the generation of guidelines for catalyst design through rational tailoring of peptide sequences.

Geophysical methods for determining the geotechnical engineering properties of earth materials.

DOT National Transportation Integrated Search

2010-03-01

Surface and borehole geophysical methods exist to measure in-situ properties and structural : characteristics of earth materials. Application of such methods has demonstrated cost savings through : reduced design uncertainty and lower investigation c...

Method And Apparatus For Two Dimensional Surface Property Analysis Based On Boundary Measurement

DOEpatents

Richardson, John G.

2005-11-15

An apparatus and method for determining properties of a conductive film is disclosed. A plurality of probe locations selected around a periphery of the conductive film define a plurality of measurement lines between each probe location and all other probe locations. Electrical resistance may be measured along each of the measurement lines. A lumped parameter model may be developed based on the measured values of electrical resistance. The lumped parameter model may be used to estimate resistivity at one or more selected locations encompassed by the plurality of probe locations. The resistivity may be extrapolated to other physical properties if the conductive film includes a correlation between resistivity and the other physical properties. A profile of the conductive film may be developed by determining resistivity at a plurality of locations. The conductive film may be applied to a structure such that resistivity may be estimated and profiled for the structure's surface.

Generation of laser-induced periodic surface structures on transparent material-fused silica

NASA Astrophysics Data System (ADS)

Schwarz, Simon; Rung, Stefan; Hellmann, Ralf

2016-05-01

We report on a comparison between simulated and experimental results for the generation of laser-induced periodic surface structures with low spatial frequency on dielectrics. Using the established efficacy factor theory extended by a Drude model, we determine the required carrier density for the generation of low spatial frequency LIPSS (LSFL) and forecast their periodicity and orientation. In a subsequent calculative step, we determine the fluence of ultrashort laser pulses necessary to excite this required carrier density in due consideration of the pulse number dependent ablation threshold. The later calculation is based on a rate equation including photo- and avalanche ionization and derives appropriate process parameters for a selective generation of LSFL. Exemplarily, we apply this approach to the generation of LSFL on fused silica using a 1030 nm femtosecond laser. The experimental results for the orientation and spatial periodicity of LSFL reveal excellent agreement with the simulation.

Generation of laser-induced periodic surface structures on transparent material-fused silica

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

Schwarz, Simon; Rung, Stefan; Hellmann, Ralf

2016-05-02

We report on a comparison between simulated and experimental results for the generation of laser-induced periodic surface structures with low spatial frequency on dielectrics. Using the established efficacy factor theory extended by a Drude model, we determine the required carrier density for the generation of low spatial frequency LIPSS (LSFL) and forecast their periodicity and orientation. In a subsequent calculative step, we determine the fluence of ultrashort laser pulses necessary to excite this required carrier density in due consideration of the pulse number dependent ablation threshold. The later calculation is based on a rate equation including photo- and avalanche ionizationmore » and derives appropriate process parameters for a selective generation of LSFL. Exemplarily, we apply this approach to the generation of LSFL on fused silica using a 1030 nm femtosecond laser. The experimental results for the orientation and spatial periodicity of LSFL reveal excellent agreement with the simulation.« less

Syntactic Approach To Geometric Surface Shell Determination

NASA Astrophysics Data System (ADS)

DeGryse, Donald G.; Panton, Dale J.

1980-12-01

Autonomous terminal homing of a smart missile requires a stored reference scene of the target for which the missle is destined. The reference scene is produced from stereo source imagery by deriving a three-dimensional model containing cultural structures such as buildings, towers, bridges, and tanks. This model is obtained by the precise matching of cultural features from one image of the stereo pair to the other. In the past, this stereo matching process has relied heavily on local edge operators and a gray scale matching metric. The processing is performed line by line over the imagery and the amount of geometric control is minimal. As a result, the gross structure of the scene is determined but the derived three-dimensional data is noisy, oscillatory, and at times significantly inaccurate. This paper discusses new concepts that are currently being developed to stabilize this geometric reference preparation process. The new concepts involve the use of a structural syntax which will be used as a geometric constraint on automatic stereo matching. The syntax arises from the stereo configuration of the imaging platforms at the time of exposure and the knowledge of how various cultural structures are constructed. The syntax is used to parse a scene in terms of its cultural surfaces and to dictate to the matching process the allowable relative positions and orientations of surface edges in the image planes. Using the syntax, extensive searches using a gray scale matching metric are reduced.