WorldWideScience

Sample records for surface density compared

  1. Active Free Surface Density Maps

    Science.gov (United States)

    Çelen, S.

    2016-10-01

    Percolation problems were occupied to many physical problems after their establishment in 1957 by Broadbent and Hammersley. They can be used to solve complex systems such as bone remodeling. Volume fraction method was adopted to set some algorithms in the literature. However, different rate of osteoporosis could be observed for different microstructures which have the same mass density, mechanical stimuli, hormonal stimuli and nutrition. Thus it was emphasized that the bone might have identical porosity with different specific surfaces. Active free surface density of bone refers the used total area for its effective free surface. The purpose of this manuscript is to consolidate a mathematical approach which can be called as “active free surface density maps” for different surface patterns and derive their formulations. Active free surface density ratios were calculated for different Archimedean lattice models according to Helmholtz free energy and they were compared with their site and bond percolation thresholds from the background studies to derive their potential probability for bone remodeling.

  2. Does low surface brightness mean low density?

    NARCIS (Netherlands)

    deBlok, WJG; McGaugh, SS

    1996-01-01

    We compare the dynamical properties of two galaxies at identical positions on the Tully-Fisher relation, but with different surface brightnesses. We find that the low surface brightness galaxy UGC 128 has a higher mass-to-light ratio, and yet has lower mass densities than the high surface brightness

  3. Surface current density K: an introduction

    DEFF Research Database (Denmark)

    McAllister, Iain Wilson

    1991-01-01

    The author discusses the vector surface of current density K used in electrical insulation studies. K is related to the vector tangential electric field Kt at the surface of a body by the vector equation K=ΓE t where Γ represents the surface conductivity. The author derives a surface continuity...

  4. DETERMINATION OF SURFACE CHARGE DENSITY OF α ...

    African Journals Online (AJOL)

    a

    dissociation of these groups, result into a pH dependent surface charge whose density can be measured by acid-base titration. The surface charge density determined by such method is essentially measured relative to the unknown condition of the oxide/liquid interface prior to reagent addition (i.e. at the point of zero ...

  5. Density and surface tension of ionic liquids.

    Science.gov (United States)

    Kolbeck, C; Lehmann, J; Lovelock, K R J; Cremer, T; Paape, N; Wasserscheid, P; Fröba, A P; Maier, F; Steinrück, H-P

    2010-12-30

    We measured the density and surface tension of 9 bis[(trifluoromethyl)sulfonyl]imide ([Tf(2)N](-))-based and 12 1-methyl-3-octylimidazolium ([C(8)C(1)Im](+))-based ionic liquids (ILs) with the vibrating tube and the pendant drop method, respectively. This comprehensive set of ILs was chosen to probe the influence of the cations and anions on density and surface tension. When the alkyl chain length in the [C(n)C(1)Im][Tf(2)N] series (n = 1, 2, 4, 6, 8, 10, 12) is increased, a decrease in density is observed. The surface tension initially also decreases but reaches a plateau for alkyl chain lengths greater than n = 8. Functionalizing the alkyl chains with ethylene glycol groups results in a higher density as well as a higher surface tension. For the dependence of density and surface tension on the chemical nature of the anion, relations are only found for subgroups of the studied ILs. Density and surface tension values are discussed with respect to intermolecular interactions and surface composition as determined by angle-resolved X-ray photoelectron spectroscopy (ARXPS). The absence of nonvolatile surface-active contaminants was proven by ARXPS.

  6. Scattered surface charge density: A tool for surface characterization

    KAUST Repository

    Naydenov, Borislav

    2011-11-28

    We demonstrate the use of nonlocal scanning tunneling spectroscopic measurements to characterize the local structure of adspecies in their states where they are significantly less perturbed by the probe, which is accomplished by mapping the amplitude and phase of the scattered surface charge density. As an example, we study single-H-atom adsorption on the n-type Si(100)-(4 × 2) surface, and demonstrate the existence of two different configurations that are distinguishable using the nonlocal approach and successfully corroborated by density functional theory. © 2011 American Physical Society.

  7. NEW CONCEPTS AND TEST METHODS OF CURVE PROFILE AREA DENSITY IN SURFACE: ESTIMATION OF AREAL DENSITY ON CURVED SPATIAL SURFACE

    OpenAIRE

    Hong Shen

    2011-01-01

    The concepts of curve profile, curve intercept, curve intercept density, curve profile area density, intersection density in containing intersection (or intersection density relied on intersection reference), curve profile intersection density in surface (or curve intercept intersection density relied on intersection of containing curve), and curve profile area density in surface (AS) were defined. AS expressed the amount of curve profile area of Y phase in the unit containing surface area, S...

  8. Biofilm Surface Density Determines Biocide Effectiveness

    Directory of Open Access Journals (Sweden)

    Sara Bas

    2017-12-01

    Full Text Available High resistance of biofilms for chemical challenges is a serious industrial and medical problem. In this work a gradient of surface covered with biofilm has been produced and correlated to the effectiveness of different commercially available oxidative biocides. The results for thin Escherichia coli biofilms grown in rich media supplemented with glucose or lactose on glass or poly methyl methacrylate surfaces indicate that the effectiveness of hydrogen peroxide or chlorine dioxide and quaternary ammonium compounds is inversely proportional to the fraction of the surface covered with the biofilm. In areas where biofilm covered more than 90% of the available surface the biocide treatment was inefficient after 60 min of incubation. The combined effect of oxidant and surfactant increased the effectiveness of the biocide. On the other hand, the increased biofilm viscoelasticity reduced biocide effectiveness. The results emphasize differential biocide effectiveness depending on the fraction of the attached bacterial cells. The results suggest that biofilm biocide resistance is an acquired property that increases with biofilm maturation. The more dense sessile structures present lower log reductions compared to less dense ones.

  9. A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry.

    Science.gov (United States)

    Goverapet Srinivasan, Sriram; Shivaramaiah, Radha; Kent, Paul R C; Stack, Andrew G; Riman, Richard; Anderko, Andre; Navrotsky, Alexandra; Bryantsev, Vyacheslav S

    2017-03-15

    Bastnäsite, a fluoro-carbonate mineral, is the single largest mineral source of light rare earth elements (REE), La, Ce and Nd. Enhancing the efficiency of separation of the mineral from gangue through froth flotation is the first step towards meeting an ever increasing demand for REE. To design and evaluate collector molecules that selectively bind to bastnäsite, a fundamental understanding of the structure and surface properties of bastnäsite is essential. In our earlier work (J. Phys. Chem. C, 2016, 120, 16767), we carried out an extensive study of the structure, surface stability and water adsorption energies of La-bastnäsite. In this work, we make a comparative study of the surface properties of Ce-bastnäsite, La-bastnäsite, and calcite using a combination of density functional theory (DFT) and water adsorption calorimetry. Spin polarized DFT+U calculations show that the exchange interaction between the electrons in Ce 4f orbitals is negligible and that these orbitals do not participate in bonding with the oxygen atom of the adsorbed water molecule. In agreement with calorimetry, DFT calculations predict larger surface energies and stronger water adsorption energies on Ce-bastnäsite than on La-bastnäsite. The order of stabilities for stoichiometric surfaces is as follows: [101[combining macron]0] > [101[combining macron]1] > [101[combining macron]2] > [0001] > [112[combining macron]2] > [101[combining macron]4] and the most favorable adsorption sites for water molecules are the same as for La-bastnäsite. In agreement with water adsorption calorimetry, at low coverage water molecules are strongly stabilized via coordination to the surface Ce 3+ ions, whereas at higher coverage they are adsorbed less strongly via hydrogen bonding interaction with the surface anions. Due to similar water adsorption energies on bastnäsite [101[combining macron]1] and calcite [101[combining macron]4] surfaces, the design of collector molecules that selectively bind to

  10. Analysis of flame surface density measurements in turbulent premixed combustion

    Energy Technology Data Exchange (ETDEWEB)

    Halter, Fabien [Institut PRISME, Universite d' Orleans, 45072 Orleans (France); Chauveau, Christian; Goekalp, Iskender [Institut de Combustion, Aerothermique, Reactivite et Environnement, Centre National de la Recherche Scientifique, 45071 Orleans (France); Veynante, Denis [Laboratoire E.M2.C, Centre National de la Recherche Scientifique, Ecole Centrale Paris, 92295 Chatenay-Malabry (France)

    2009-03-15

    In premixed turbulent combustion, reaction rates can be estimated from the flame surface density. This parameter, which measures the mean flame surface area available per unit volume, may be obtained from algebraic expressions or by solving a transport equation. In this study, detailed measurements were performed on a Bunsen-type burner fed with methane/air mixtures in order to determine the local flame surface density experimentally. This burner, located in a high-pressure combustion chamber, allows investigation of turbulent premixed flames under various flow, mixture, and pressure conditions. In the present work, equivalence ratio was varied from 0.6 to 0.8 and pressure from 0.1 to 0.9 MPa. Flame front visualizations by Mie scattering laser tomography are used to obtain experimental data on the instantaneous flame front dynamics. The exact equation given by Pope is used to obtain flame surface density maps for different flame conditions. Some assumptions are made in order to access three-dimensional information from our two-dimensional experiments. Two different methodologies are proposed and tested in term of global mass balance (what enters compared to what is burned). The detailed experimental flame surface data provided for the first time in this work should progressively allow improvement of turbulent premixed flame modeling approaches. (author)

  11. Effects of rational surface density on resistive g turbulence

    International Nuclear Information System (INIS)

    Beklemishev, A.D.; Sugama, H.; Horton, W.

    1993-01-01

    The Beklemishev-Horton theory states that the anomalous transport coefficient is proportional to the density of rational surfaces provided that the interaction between the modes localized around different rational surfaces is weak compared with modes of the same helicity. The authors examine the effects of the density of states ρ using resistive g turbulence in 2D (single-helicity) and 3D (multi-helicity) simulations. They find that the modes with different helicities do not equipartition the available energy, but rather the coalescence or inverse cascade effect is strong so that a few low order mode rational surfaces receive most of the energy. The quasilinear flattening at the surfaces is a strong effect and they use bifurcation theory to derive that the effective diffusivity increases as χ eff = χ 0 ρ/(1 - Cρ) where C is a constant determined by interaction integrals. For a sufficiently high density of states Cρ ≤ 1, the higher order nonlinear interaction must be taken into account

  12. Ultralow energy ion beam surface modification of low density polyethylene.

    Science.gov (United States)

    Shenton, Martyn J; Bradley, James W; van den Berg, Jaap A; Armour, David G; Stevens, Gary C

    2005-12-01

    Ultralow energy Ar+ and O+ ion beam irradiation of low density polyethylene has been carried out under controlled dose and monoenergetic conditions. XPS of Ar+-treated surfaces exposed to ambient atmosphere show that the bombardment of 50 eV Ar+ ions at a total dose of 10(16) cm(-2) gives rise to very reactive surfaces with oxygen incorporation at about 50% of the species present in the upper surface layer. Using pure O+ beam irradiation, comparatively low O incorporation is achieved without exposure to atmosphere (approximately 13% O in the upper surface). However, if the surface is activated by Ar+ pretreatment, then large oxygen contents can be achieved under subsequent O+ irradiation (up to 48% O). The results show that for very low energy (20 eV) oxygen ions there is a dose threshold of about 5 x 10(15) cm(-2) before surface oxygen incorporation is observed. It appears that, for both Ar+ and O+ ions in this regime, the degree of surface modification is only very weakly dependent on the ion energy. The results suggest that in the nonequilibrium plasma treatment of polymers, where the ion flux is typically 10(18) m(-2) s(-1), low energy ions (<50 eV) may be responsible for surface chemical modification.

  13. Power Spectral Density Specification and Analysis of Large Optical Surfaces

    Science.gov (United States)

    Sidick, Erkin

    2009-01-01

    The 2-dimensional Power Spectral Density (PSD) can be used to characterize the mid- and the high-spatial frequency components of the surface height errors of an optical surface. We found it necessary to have a complete, easy-to-use approach for specifying and evaluating the PSD characteristics of large optical surfaces, an approach that allows one to specify the surface quality of a large optical surface based on simulated results using a PSD function and to evaluate the measured surface profile data of the same optic in comparison with those predicted by the simulations during the specification-derivation process. This paper provides a complete mathematical description of PSD error, and proposes a new approach in which a 2-dimentional (2D) PSD is converted into a 1-dimentional (1D) one by azimuthally averaging the 2D-PSD. The 1D-PSD calculated this way has the same unit and the same profile as the original PSD function, thus allows one to compare the two with each other directly.

  14. DETERMINATION OF SURFACE CHARGE DENSITY OF α ...

    African Journals Online (AJOL)

    a

    . ... include manufacture of aerospace housing, automotive and jet engines and lead acid batteries. [2]. In specialised ... diameter of one hydrated ion) from the surface of the oxide (ψd) are normally measured through methods such as ...

  15. Versatile Density Functionals for Computational Surface Science

    DEFF Research Database (Denmark)

    Wellendorff, Jess

    resampling techniques, thereby systematically avoiding problems with overfitting. The first ever density functional presenting both reliable accuracy and convincing error estimation is generated. The methodology is general enough to be applied to more complex functional forms with higher-dimensional fitting...... and resampling. This is illustrated by searching for meta-GGA type functionals that outperform current meta-GGAs while allowing for error estimation....

  16. Estimation of the space density of low surface brightness galaxies

    NARCIS (Netherlands)

    Briggs, FH

    1997-01-01

    The space density of low surface brightness and tiny gas-rich dwarf galaxies are estimated for two recent catalogs: the Arecibo Survey of Northern Dwarf and Low Surface Brightness Galaxies and the Catalog of Low Surface Brightness Galaxies, List II. The goals are (1) to evaluate the additions to the

  17. Silicon surface barrier detectors used for liquid hydrogen density measurement

    Science.gov (United States)

    James, D. T.; Milam, J. K.; Winslett, H. B.

    1968-01-01

    Multichannel system employing a radioisotope radiation source, strontium-90, radiation detector, and a silicon surface barrier detector, measures the local density of liquid hydrogen at various levels in a storage tank. The instrument contains electronic equipment for collecting the density information, and a data handling system for processing this information.

  18. Analysis of surface degradation of high density polyethylene (HDPE ...

    Indian Academy of Sciences (India)

    Unknown

    Analysis of surface degradation of high density polyethylene (HDPE) insulation ... ammonium chloride as the contaminant, in high density polyethylene ..... liquid in the material. When diffusion is driven by the concentration gradient and if there is no chemical change between liquid and material, this would result in mass.

  19. Device for radiometric measurement, e.g. of surface density

    International Nuclear Information System (INIS)

    Gregor, J.; Kopl, F.

    1973-01-01

    A design is described of a device for radiometric measurements, such as of material surface density, thickness of coating layers, surface moisture, and for the analysis of chemical composition. The device uses backscattered radiation indicated by two ionization chambers with gas filling; the radiation source is placed in between the chambers. (J.K.)

  20. Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory study

    DEFF Research Database (Denmark)

    Yan, Jun; Jacobsen, Karsten W.; Thygesen, Kristian S.

    2012-01-01

    First-principles calculations of the conventional and acoustic surface plasmons (CSPs and ASPs) on the (111) surfaces of Cu, Ag, and Au are presented. The effect of s-d interband transitions on both types of plasmons is investigated by comparing results from the local density approximation...

  1. Lactoperoxidase catalyzed radioiodination of cell surface immunoglobulin: incorporated radioactivity may not reflect relative cell surface Ig density

    International Nuclear Information System (INIS)

    Wilder, R.L.; Yuen, C.C.; Mage, R.G.

    1979-01-01

    Rabbit and mouse splenic lymphocytes were radioiodinated by the lactoperoxidase technique, extracted with non-ionic detergent, immunoprecipitated with high titered rabbit anti-kappa antisera, and compared by SDS-PAGE. Mouse sIg peaks were reproducibly larger in size than rabbit sIg peaks (often greater than 10 times). Neither differences in incorporation of label into the rabbit cell surface, nor differences in average sIg density explain this result. Total TCA-precipitable radioactivity was similar in each species. Estimation of the relative amounts of sIg in the mouse and rabbit showed similar average sIg densities. Differences in detergent solubility, proteolytic lability, or antisera used also do not adequately account for this difference. Thus, these data indicate that radioactivity incorporated after lactoperoxidase catalyzed cell surface radioiodination may not reflect cell surface Ig density. Conclusions about cell surface density based upon relative incorporation of radioactivity should be confirmed by other approaches

  2. Density functional theory in surface science and heterogeneous catalysis

    DEFF Research Database (Denmark)

    Nørskov, Jens Kehlet; Scheffler, M.; Toulhoat, H.

    2006-01-01

    Solid surfaces are used extensively as catalysts throughout the chemical industry, in the energy sector, and in environmental protection. Recently, density functional theory has started providing new insight into the atomic-scale mechanisms of heterogeneous catalysis, helping to interpret the large...... amount of experimental data gathered during the last decades. This article shows how density functional theory can be used to describe the state of the surface during reactions and the rate of catalytic reactions. It will also show how we are beginning to understand the variation in catalytic activity...

  3. USING CUMULATIVE NUMBER DENSITIES TO COMPARE GALAXIES ACROSS COSMIC TIME

    Energy Technology Data Exchange (ETDEWEB)

    Behroozi, Peter S.; Wechsler, Risa H. [Kavli Institute for Particle Astrophysics and Cosmology, SLAC National Accelerator Laboratory, Stanford, CA 94305 (United States); Marchesini, Danilo [Department of Physics and Astronomy, Tufts University, Medford, MA 02155 (United States); Muzzin, Adam [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands); Papovich, Casey [Department of Physics and Astronomy, Texas A and M University, College Station, TX 77843 (United States); Stefanon, Mauro [Physics and Astronomy Department, University of Missouri, Columbia, MO 65211 (United States)

    2013-11-01

    Comparing galaxies across redshifts at fixed cumulative number density is a popular way to estimate the evolution of specific galaxy populations. This method ignores scatter in mass accretion histories and galaxy-galaxy mergers, which can lead to errors when comparing galaxies over large redshift ranges (Δz > 1). We use abundance matching in the ΛCDM paradigm to estimate the median change in cumulative number density with redshift and provide a simple fit (+0.16 dex per unit Δz) for progenitors of z = 0 galaxies. We find that galaxy descendants do not evolve in the same way as galaxy progenitors, largely due to scatter in mass accretion histories. We also provide estimates for the 1σ range of cumulative number densities corresponding to galaxy progenitors and descendants. Finally, we discuss some limits on cumulative number density comparisons, which arise due to difficulties measuring physical quantities (e.g., stellar mass) consistently across redshifts. A public tool to calculate cumulative number density evolution for galaxies, as well as approximate halo masses, is available online.

  4. Ionospheric topside models compared with experimental electron density profiles

    Directory of Open Access Journals (Sweden)

    S. M. Radicella

    2005-06-01

    Full Text Available Recently an increasing number of topside electron density profiles has been made available to the scientific community on the Internet. These data are important for ionospheric modeling purposes, since the experimental information on the electron density above the ionosphere maximum of ionization is very scarce. The present work compares NeQuick and IRI models with the topside electron density profiles available in the databases of the ISIS2, IK19 and Cosmos 1809 satellites. Experimental electron content from the F2 peak up to satellite height and electron densities at fixed heights above the peak have been compared under a wide range of different conditions. The analysis performed points out the behavior of the models and the improvements needed to be assessed to have a better reproduction of the experimental results. NeQuick topside is a modified Epstein layer, with thickness parameter determined by an empirical relation. It appears that its performance is strongly affected by this parameter, indicating the need for improvements of its formulation. IRI topside is based on Booker's approach to consider two parts with constant height gradients. It appears that this formulation leads to an overestimation of the electron density in the upper part of the profiles, and overestimation of TEC.

  5. Power Spectral Density Evaluation of Laser Milled Surfaces

    Directory of Open Access Journals (Sweden)

    Raoul-Amadeus Lorbeer

    2017-12-01

    Full Text Available Ablating surfaces with a pulsed laser system in milling processes often leads to surface changes depending on the milling depth. Especially if a constant surface roughness and evenness is essential to the process, structural degradation may advance until the process fails. The process investigated is the generation of precise thrust by laser ablation. Here, it is essential to predict or rather control the evolution of the surfaces roughness. Laser ablative milling with a short pulse laser system in vacuum (≈1 Pa were performed over depths of several 10 µm documenting the evolution of surface roughness and unevenness with a white light interference microscope. Power spectral density analysis of the generated surface data reveals a strong influence of the crystalline structure of the solid. Furthermore, it was possible to demonstrate that this effect could be suppressed for gold.

  6. Comparative analysis of human and bovine teeth: radiographic density

    Directory of Open Access Journals (Sweden)

    Jefferson Luis Oshiro Tanaka

    2008-12-01

    Full Text Available Since bovine teeth have been used as substitutes for human teeth in in vitro dental studies, the aim of this study was to compare the radiographic density of bovine teeth with that of human teeth to evaluate their usability for radiographic studies. Thirty bovine and twenty human teeth were cut transversally in 1 millimeter-thick slices. The slices were X-rayed using a digital radiographic system and an intraoral X-ray machine at 65 kVp and 7 mA. The exposure time (0.08 s and the target-sensor distance (40 cm were standardized for all the radiographs. The radiographic densities of the enamel, coronal dentin and radicular dentin of each slice were obtained separately using the "histogram" tool of Adobe Photoshop 7.0 software. The mean radiographic densities of the enamel, coronal dentin and radicular dentin were calculated by the arithmetic mean of the slices of each tooth. One-way ANOVA demonstrated statistically significant differences for the densities of bovine and human enamel (p 0.05. Based on the results, the authors concluded that: a the radiographic density of bovine enamel is significantly higher than that of human enamel; b the radiodensity of bovine coronal dentin is statistically lower than the radiodensity of human coronal dentin; bovine radicular dentin is also less radiodense than human radicular dentin, although this difference was not statistically significant; c bovine teeth should be used with care in radiographic in vitro studies.

  7. Inverse calculation of power density for laser surface treatment

    NARCIS (Netherlands)

    Römer, Gerardus Richardus, Bernardus, Engelina; Meijer, J.

    2000-01-01

    Laser beam surface treatment requires a well-defined temperature profile. In this paper an analytic method is presented to solve the inverse problem of heat conduction in solids, based on the 2-dimensional Fourier transform. As a result, the required power density profile of the laser beam can be

  8. Variation In Surface Water Vapour Density Over Four Nigerian Stations

    African Journals Online (AJOL)

    The surface water vapour density ρ has been studied using monthly averages of temperature and relative humidity at four selected weather stations in Nigeria for the years 1987 to 1991. It is found that during the dry season months of November to March, ρ is higher at night by an average of about 9.9% than during the day ...

  9. THE DEPENDENCE OF STAR FORMATION EFFICIENCY ON GAS SURFACE DENSITY

    International Nuclear Information System (INIS)

    Burkert, Andreas; Hartmann, Lee

    2013-01-01

    Studies by Lada et al. and Heiderman et al. have suggested that star formation mostly occurs above a threshold in gas surface density Σ of Σ c ∼ 120 M ☉ pc –2 (A K ∼ 0.8). Heiderman et al. infer a threshold by combining low-mass star-forming regions, which show a steep increase in the star formation rate per unit area Σ SFR with increasing Σ, and massive cores forming luminous stars which show a linear relation. We argue that these observations do not require a particular density threshold. The steep dependence of Σ SFR , approaching unity at protostellar core densities, is a natural result of the increasing importance of self-gravity at high densities along with the corresponding decrease in evolutionary timescales. The linear behavior of Σ SFR versus Σ in massive cores is consistent with probing dense gas in gravitational collapse, forming stars at a characteristic free-fall timescale given by the use of a particular molecular tracer. The low-mass and high-mass regions show different correlations between gas surface density and the area A spanned at that density, with A ∼ Σ –3 for low-mass regions and A ∼ Σ –1 for the massive cores; this difference, along with the use of differing techniques to measure gas surface density and star formation, suggests that connecting the low-mass regions with massive cores is problematic. We show that the approximately linear relationship between dense gas mass and stellar mass used by Lada et al. similarly does not demand a particular threshold for star formation and requires continuing formation of dense gas. Our results are consistent with molecular clouds forming by galactic hydrodynamic flows with subsequent gravitational collapse

  10. Improved DFT Potential Energy Surfaces via Improved Densities.

    Science.gov (United States)

    Kim, Min-Cheol; Park, Hansol; Son, Suyeon; Sim, Eunji; Burke, Kieron

    2015-10-01

    Density-corrected DFT is a method that cures several failures of self-consistent semilocal DFT calculations by using a more accurate density instead. A novel procedure employs the Hartree-Fock density to bonds that are more severely stretched than ever before. This substantially increases the range of accurate potential energy surfaces obtainable from semilocal DFT for many heteronuclear molecules. We show that this works for both neutral and charged molecules. We explain why and explore more difficult cases, for example, CH(+), where density-corrected DFT results are even better than sophisticated methods like CCSD. We give a simple criterion for when DC-DFT should be more accurate than self-consistent DFT that can be applied for most cases.

  11. Gravitational lensing by a smoothly variable surface mass density

    Science.gov (United States)

    Paczynski, Bohdan; Wambsganss, Joachim

    1989-01-01

    The statistical properties of gravitational lensing due to smooth but nonuniform distributions of matter are considered. It is found that a majority of triple images had a parity characteristic for 'shear-induced' lensing. Almost all cases of triple or multiple imaging were associated with large surface density enhancements, and lensing objects were present between the images. Thus, the observed gravitational lens candidates for which no lensing object has been detected between the images are unlikely to be a result of asymmetric distribution of mass external to the image circle. In a model with smoothly variable surface mass density, moderately and highly amplified images tended to be single rather than multiple. An opposite trend was found in models which had singularities in the surface mass distribution.

  12. Surface determinants of low density lipoprotein uptake by endothelial cells

    International Nuclear Information System (INIS)

    Goeroeg, P.; Pearson, J.D.

    1984-01-01

    The surface sialic acid content of aortic endothelial cells in vitro was substantially lower in sparse cultures than at confluence. Binding of LDL to endothelial cells did not change at different culture densities and was unaffected by brief pretreatment with neuraminidase to partially remove surface sialic acid residues. In contrast, internalisation of LDL declined by a factor of 3 between low density cell cultures and confluent monolayers; neuraminidase pretreatment increased LDL uptake and the effect was most marked (>10-fold) at confluence. Pretreatment with cationised ferritin, which removed most of the surface sialic acid residues as well as glycosaminoglycans, increased LDL internalisation by up to 20-fold, again with most effect on confluent monolayers. Thus LDL uptake is inversely correlated with sialic acid content. We conclude that changes in the surface density of sialic acid (and possibly other charged) residues significantly modulate endothelial LDL uptake, and suggest that focal increases in LDL accumulation during atherogenesis may be related to alterations in endothelial endocytic properties at sites of increased cell turnover or damage. (author)

  13. Characterization of grafting density and binding efficiency of DNA and proteins on gold surfaces.

    Science.gov (United States)

    Castelino, Kenneth; Kannan, Balaji; Majumdar, Arun

    2005-03-01

    The surface grafting density of biomolecules is an important factor for quantitative assays using a wide range of biological sensors. We use a fluorescent measurement technique to characterize the immobilization density of thiolated probe DNA on gold and hybridization efficiency of target DNA as a function of oligonucleotide length and salt concentration. The results indicate the dominance of osmotic and hydration forces in different regimes of salt concentration, which was used to validate previous simulations and to optimize the performance of surface-stress based microcantilever biosensors. The difference in hybridization density between complementary and mismatched target sequences was also measured to understand the response of these sensors in base-pair mismatch detection experiments. Finally, two different techniques for immobilizing proteins on gold were considered and the surface densities obtained in both cases were compared.

  14. Nanodrop on a nanorough solid surface: Density functional theory considerations

    Science.gov (United States)

    Berim, Gersh O.; Ruckenstein, Eli

    2008-07-01

    The density distributions and contact angles of liquid nanodrops on nanorough solid surfaces are determined on the basis of a nonlocal density functional theory. Two kinds of roughness, chemical and physical, are examined. The former considers the substrate as a sequence of two kinds of semi-infinite vertical plates of equal thicknesses but of different natures with different strengths for the liquid-solid interactions. The physical roughness involves an ordered set of pillars on a flat homogeneous surface. Both hydrophobic and hydrophilic surfaces were considered. For the chemical roughness, the contact angle which the drop makes with the flat surface increases when the strength of the liquid-solid interaction for one kind of plates decreases with respect to the fixed value of the other kind of plates. Such a behavior is in agreement with the Cassie-Baxter expression derived from macroscopic considerations. For the physical roughness on a hydrophobic surface, the contact angle which a drop makes with the plane containing the tops of the pillars increases with increasing roughness. Such a behavior is consistent with the Wenzel formula developed for macroscopic drops. For hydrophilic surfaces, as the roughness increases the contact angle first increases, in contradiction with the Wenzel formula, which predicts for hydrophilic surfaces a decrease of the contact angle with increasing roughness. However, a further increase in roughness changes nonmonotonously the contact angle, and at some roughness, the drop disappears and only a liquid film is present on the surface. It was also found that the contact angle has a periodic dependence on the volume of the drop.

  15. Diurnal and seasonal variations of surface water vapour density ...

    African Journals Online (AJOL)

    Diurnal and seasonal variations of surface water vapour density over some meteorological stations in Nigeria. ... Ife Journal of Science ... the three Sahelian stations, was 5.29±0.39; while during the rainy season, they were 21.72±1.22, 19.60±0.12 and 19.47±0.07 for the Southern, Midland and Northern regions respectively.

  16. Surface interactions involved in flashover with high density electronegative gases.

    Energy Technology Data Exchange (ETDEWEB)

    Hodge, Keith Conquest; Warne, Larry Kevin; Jorgenson, Roy Eberhardt; Wallace, Zachariah Red; Lehr, Jane Marie

    2010-01-01

    This report examines the interactions involved with flashover along a surface in high density electronegative gases. The focus is on fast ionization processes rather than the later time ionic drift or thermalization of the discharge. A kinetic simulation of the gas and surface is used to examine electron multiplication and includes gas collision, excitation and ionization, and attachment processes, gas photoionization and surface photoemission processes, as well as surface attachment. These rates are then used in a 1.5D fluid ionization wave (streamer) model to study streamer propagation with and without the surface in air and in SF6. The 1.5D model therefore includes rates for all these processes. To get a better estimate for the behavior of the radius we have studied radial expansion of the streamer in air and in SF6. The focus of the modeling is on voltage and field level changes (with and without a surface) rather than secondary effects, such as, velocities or changes in discharge path. An experiment has been set up to carry out measurements of threshold voltages, streamer velocities, and other discharge characteristics. This setup includes both electrical and photographic diagnostics (streak and framing cameras). We have observed little change in critical field levels (where avalanche multiplication sets in) in the gas alone versus with the surface. Comparisons between model calculations and experimental measurements are in agreement with this. We have examined streamer sustaining fields (field which maintains ionization wave propagation) in the gas and on the surface. Agreement of the gas levels with available literature is good and agreement between experiment and calculation is good also. Model calculations do not indicate much difference between the gas alone versus the surface levels. Experiments have identified differences in velocity between streamers on the surface and in the gas alone (the surface values being larger).

  17. Trends in the chemical properties in early transition metal carbide surfaces: A density functional study

    DEFF Research Database (Denmark)

    Kitchin, J.R.; Nørskov, Jens Kehlet; Barteau, M.A.

    2005-01-01

    In this paper we present density functional theory (DFT) investigations of the physical, chemical and electronic structure properties of several close-packed surfaces of early transition metal carbides, including beta-Mo2C(0 0 0 1), and the (1 1 1) surfaces of TiC, VC, NbC, and TaC. The results...... are in excellent agreement with experimental values of lattice constants and bulk moduli. The adsorption of atomic hydrogen is used as a probe to compare the chemical properties of various carbide surfaces. Hydrogen adsorbs more strongly to the metal-terminated carbide surfaces than to the corresponding closest......-packed pure metal surfaces, due to the tensile strain induced in the carbide surfaces upon incorporation of carbon into the lattice. Hydrogen atoms were found to adsorb more weakly on carbide surfaces than on the corresponding closest-packed pure metal surfaces only when there were surface carbon atoms...

  18. High-Density Infrared Surface Treatments of Refractories

    Energy Technology Data Exchange (ETDEWEB)

    Tiegs, T.N.

    2005-03-31

    Refractory materials play a crucial role in all energy-intensive industries and are truly a crosscutting technology for the Industries of the Future (IOF). One of the major mechanisms for the degradation of refractories and a general decrease in their performance has been the penetration and corrosion by molten metals or glass. Methods and materials that would reduce the penetration, wetting, and corrosive chemistry would significantly improve refractory performance and also maintain the quality of the processed liquid, be it metal or glass. This report presents the results of an R&D project aimed at investigating the use of high-density infrared (HDI) heating to surface treat refractories to improve their performance. The project was a joint effort between Oak Ridge National Laboratory (ORNL) and the University of Missouri-Rolla (UMR). HDI is capable of heating the near-surface region of materials to very high temperatures where sintering, diffusion, and melting can occur. The intended benefits of HDI processing of refractories were to (1) reduce surface porosity (by essentially sealing the surface to prevent liquid penetration), (2) allow surface chemistry changes to be performed by bonding an adherent coating onto the underlying refractory (in order to inhibit wetting and/or improve corrosion resistance), and (3) produce noncontact refractories with high-emissivity surface coatings.

  19. Simultaneous solution of the geoid and the surface density anomalies

    Science.gov (United States)

    Ardalan, A. A.; Safari, A.; Karimi, R.; AllahTavakoli, Y.

    2012-04-01

    The main application of the land gravity data in geodesy is "local geoid" or "local gravity field" modeling, whereas the same data could play a vital role for the anomalous mass-density modeling in geophysical explorations. In the realm of local geoid computations based on Geodetic Boundary Value Problems (GBVP), it is needed that the effect of the topographic (or residual terrain) masses be removed via application of the Newton integral in order to perform the downward continuation in a harmonic space. However, harmonization of the downward continuation domain may not be perfectly possible unless accurate information about the mass-density of the topographic masses be available. On the other hand, from the exploration point of view the unwanted topographical masses within the aforementioned procedure could be regarded as the signal. In order to overcome the effect of the remaining masses within the remove step of the GBVP, which cause uncertainties in mathematical modeling of the problem, here we are proposing a methodology for simultaneous solution of the geoid and residual surface density modeling In other words, a new mathematical model will be offered which both provides the needed harmonic space for downward continuation and at the same time accounts for the non-harmonic terms of gravitational field and makes use of it for residual mass density modeling within the topographic region. The presented new model enjoys from uniqueness of the solution, opposite to the inverse application of the Newton integral for mass density modeling which is non-unique, and only needs regularization to remove its instability problem. In this way, the solution of the model provides both the incremental harmonic gravitational potential on surface of the reference ellipsoid as the gravity field model and the lateral surface mass-density variations via the second derivatives of the non harmonic terms of gravitational field. As the case study and accuracy verification, the proposed

  20. A comparative analysis of the density distributions and the structure ...

    Indian Academy of Sciences (India)

    28.3 MeV for some cluster models and various density distributions of the 9 Li nucleus. First, we have obtained five different density distributions of the 9 Li nucleus to generate real potentials with the help of double-folding model. For these densities, we have calculated the elastic scattering angular distributions. Secondly ...

  1. Interfacial Tension and Surface Pressure of High Density Lipoprotein, Low Density Lipoprotein, and Related Lipid Droplets

    DEFF Research Database (Denmark)

    Ollila, O. H. S.; Lamberg, A.; Lehtivaara, M.

    2012-01-01

    Lipid droplets play a central role in energy storage and metabolism on a cellular scale. Their core is comprised of hydrophobic lipids covered by a surface region consisting of amphiphilic lipids and proteins. For example, high and low density lipoproteins (HDL and LDL, respectively....... Here we use coarse-grained molecular-dynamics simulations to consider a number of related issues by calculating the interfacial tension in protein-free lipid droplets, and in HDL and LDL particles mimicking physiological conditions. First, our results suggest that the curvature dependence...

  2. Mapping surface charge density of lipid bilayers by quantitative surface conductivity microscopy

    DEFF Research Database (Denmark)

    Klausen, Lasse Hyldgaard; Fuhs, Thomas; Dong, Mingdong

    2016-01-01

    Local surface charge density of lipid membranes influences membrane-protein interactions leading to distinct functions in all living cells, and it is a vital parameter in understanding membrane-binding mechanisms, liposome design and drug delivery. Despite the significance, no method has so far...

  3. Pressure and surface tension of soild-liquid interface using Tarazona density functional theory

    Directory of Open Access Journals (Sweden)

    M. M.

    2000-12-01

    Full Text Available   The weighted density functional theory proposed by Tarazona is applied to study the solid-liquid interface. In the last two decades the weighted density functional became a useful tool to consider the properties of inhomogeneous liquids. In this theory, the role of the size of molecules or the particles of which the matter is composed, was found to be important. In this resarch we study a hard sphere fluid beside a hard wall. For this study the liquid is an inhomogeneous system. We use the definition of the direct correlation function as a second derivative of free energy with respect to the density. We use this definition and the definition of the weighting function, then we minimize the grand potential with respect to the density to get the Euler Lagrange equation and we obtain an integral equation to find the inhomogeneous density profile. The obtained density profile as a function of the distance from the wall, for different bulk density is plotted in three dimensions. We also calculate the pressure and compare it with the Carnahan-starling results, and finally we obtained the surface tension at liquid-solid interface and compared it with the results of Monte Carlo simulation.

  4. Surface-plasmon dispersion relation for the inhomogeneous charge-density medium

    International Nuclear Information System (INIS)

    Harsh, O.K.; Agarwal, B.K.

    1989-01-01

    The surface-plasmon dispersion relation is derived for the plane-bounded electron gas when there is an inhomogeneous charge-density distribution in the plasma. The hydrodynamical model is used. Both cphi and dcphi/dx are taken to be continuous at the surface of the slab, where cphi is the scalar potential. The dispersion relation is compared with the theoretical works of Stern and Ferrell and of Harsh and Agarwal. It is also compared with the observations of Kunz. A dispersion relation for the volume-plasmon oscillations is derived which resembles the well-known relation of Bohm and Pines

  5. Design of a vapor-liquid-equilibrium, surface tension, and density apparatus

    International Nuclear Information System (INIS)

    Holcomb, C.D.; Outcalt, S.L.

    1997-01-01

    The design and performance of a unique vapor-liquid equilibrium (VLE) apparatus with density and surface tension capabilities is presented. The apparatus operates at temperatures ranging from 218 to 423 K, at pressures to 17 MPa, at densities to 1100 kg/m 3 , and at surface tensions ranging from 0.1 to 75 mN/m. Temperatures are measured with a precision of ±0.02 K, pressures with a precision of ±0.1% of full scale, densities with a precision of ±0.5 kg/m 3 , surface tensions with a precision of ±0.2 mN/m, and compositions with a precision of ±0.005 mole fraction. The apparatus is designed to be both accurate and versatile. Capabilities include: (1) the ability to operate the apparatus as a bubble point pressure or an isothermal pressure-volume-temperature (PVT) apparatus, (2) the ability to measure densities and surface tensions of the coexisting phases, and (3) the ability for either trapped or capillary sampling. We can validate our VLE and density data by measuring PVT or bubble point pressures in the apparatus. The use of the apparatus for measurements of VLE, densities, and surface tensions over wide ranges of temperature and pressure is important in equation of state and transport property model development. The use of different sampling procedures allows measurement of a wider variety of fluid mixtures. VLE measurements on the alternative refrigerant system R32/134a are presented and compared to literature results to verify the performance of the apparatus

  6. The Minimum-Mass Surface Density of the Solar Nebula using the Disk Evolution Equation

    Science.gov (United States)

    Davis, Sanford S.

    2005-01-01

    The Hayashi minimum-mass power law representation of the pre-solar nebula (Hayashi 1981, Prog. Theo. Phys.70,35) is revisited using analytic solutions of the disk evolution equation. A new cumulative-planetary-mass-model (an integrated form of the surface density) is shown to predict a smoother surface density compared with methods based on direct estimates of surface density from planetary data. First, a best-fit transcendental function is applied directly to the cumulative planetary mass data with the surface density obtained by direct differentiation. Next a solution to the time-dependent disk evolution equation is parametrically adapted to the planetary data. The latter model indicates a decay rate of r -1/2 in the inner disk followed by a rapid decay which results in a sharper outer boundary than predicted by the minimum mass model. The model is shown to be a good approximation to the finite-size early Solar Nebula and by extension to extra solar protoplanetary disks.

  7. Zinc surface complexes on birnessite: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Kideok D.; Refson, Keith; Sposito, Garrison

    2009-01-05

    Biogeochemical cycling of zinc is strongly influenced by sorption on birnessite minerals (layer-type MnO2), which are found in diverse terrestrial and aquatic environments. Zinc has been observed to form both tetrahedral (Zn{sup IV}) and octahedral (Zn{sup VI}) triple-corner-sharing surface complexes (TCS) at Mn(IV) vacancy sites in hexagonal birnessite. The octahedral complex is expected to be similar to that of Zn in the Mn oxide mineral, chalcophanite (ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O), but the reason for the occurrence of the four-coordinate Zn surface species remains unclear. We address this issue computationally using spin-polarized Density Functional Theory (DFT) to examine the Zn{sub IV}-TCS and Zn{sup VI}-TCS species. Structural parameters obtained by DFT geometry optimization were in excellent agreement with available experimental data on Zn-birnessites. Total energy, magnetic moments, and electron-overlap populations obtained by DFT for isolated Zn{sup IV}-TCS revealed that this species is stable in birnessite without a need for Mn(III) substitution in the octahedral sheet and that it is more effective in reducing undersaturation of surface O at a Mn vacancy than is Zn{sub VI}-TCS. Comparison between geometry-optimized ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O (chalcophanite) and the hypothetical monohydrate mineral, ZnMn{sub 3}O{sub 7} {center_dot} H{sub 2}O, which contains only tetrahedral Zn, showed that the hydration state of Zn significantly affects birnessite structural stability. Finally, our study also revealed that, relative to their positions in an ideal vacancy-free MnO{sub 2}, Mn nearest to Zn in a TCS surface complex move toward the vacancy by 0.08-0.11 {angstrom}, while surface O bordering the vacancy move away from it by 0.16-0.21 {angstrom}, in agreement with recent X-ray absorption spectroscopic analyses.

  8. GAS SURFACE DENSITY, STAR FORMATION RATE SURFACE DENSITY, AND THE MAXIMUM MASS OF YOUNG STAR CLUSTERS IN A DISK GALAXY. II. THE GRAND-DESIGN GALAXY M51

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez-Lopezlira, Rosa A. [On sabbatical leave from the Centro de Radioastronomia y Astrofisica, UNAM, Campus Morelia, Michoacan, C.P. 58089, Mexico. (Mexico); Pflamm-Altenburg, Jan; Kroupa, Pavel, E-mail: r.gonzalez@crya.unam.mx [Argelander Institut fuer Astronomie, Universitaet Bonn, Auf dem Huegel 71, D-53121 Bonn (Germany)

    2013-06-20

    We analyze the relationship between maximum cluster mass and surface densities of total gas ({Sigma}{sub gas}), molecular gas ({Sigma}{sub H{sub 2}}), neutral gas ({Sigma}{sub H{sub I}}), and star formation rate ({Sigma}{sub SFR}) in the grand-design galaxy M51, using published gas data and a catalog of masses, ages, and reddenings of more than 1800 star clusters in its disk, of which 223 are above the cluster mass distribution function completeness limit. By comparing the two-dimensional distribution of cluster masses and gas surface densities, we find for clusters older than 25 Myr that M{sub 3rd}{proportional_to}{Sigma}{sub H{sub I}{sup 0.4{+-}0.2}}, whereM{sub 3rd} is the median of the five most massive clusters. There is no correlation with{Sigma}{sub gas},{Sigma}{sub H2}, or{Sigma}{sub SFR}. For clusters younger than 10 Myr, M{sub 3rd}{proportional_to}{Sigma}{sub H{sub I}{sup 0.6{+-}0.1}} and M{sub 3rd}{proportional_to}{Sigma}{sub gas}{sup 0.5{+-}0.2}; there is no correlation with either {Sigma}{sub H{sub 2}} or{Sigma}{sub SFR}. The results could hardly be more different from those found for clusters younger than 25 Myr in M33. For the flocculent galaxy M33, there is no correlation between maximum cluster mass and neutral gas, but we have determined M{sub 3rd}{proportional_to}{Sigma}{sub gas}{sup 3.8{+-}0.3}, M{sub 3rd}{proportional_to}{Sigma}{sub H{sub 2}{sup 1.2{+-}0.1}}, and M{sub 3rd}{proportional_to}{Sigma}{sub SFR}{sup 0.9{+-}0.1}. For the older sample in M51, the lack of tight correlations is probably due to the combination of strong azimuthal variations in the surface densities of gas and star formation rate, and the cluster ages. These two facts mean that neither the azimuthal average of the surface densities at a given radius nor the surface densities at the present-day location of a stellar cluster represent the true surface densities at the place and time of cluster formation. In the case of the younger sample, even if the clusters have not yet

  9. Surface tension and orthobaric densities for vibrating square well dumbbells. I.

    Science.gov (United States)

    Chapela, Gustavo A; Alejandre, José

    2010-03-14

    Surface tensions and liquid-vapor orthobaric densities are calculated for a wide variety of vibrating square well dumbbells using discontinuous molecular dynamics simulations. The size of the vibration well, the elongation or bond distance of the two particles of the dumbbell, the asymmetry in size (and interaction range) of the two particles, and the depth of the interaction well are the variables whose effects are systematically evaluated in this work. Extensive molecular dynamics simulations were carried out and the orthobaric liquid-vapor densities are compared with those obtained previously by other authors using different methods of simulation for rigid and vibrating square well dumbbells. Surface tension values are reported for the first time for homonuclear and heteronuclear vibrating square well dumbbells as well as for all the simulated series. The molecular dynamics results of tangent homonuclear dumbbells are compared with those from Monte Carlo simulations also obtained in this work, as a way of checking the order of magnitude of the molecular dynamics results. The size of the vibration well is shown to have a small influence on the resulting properties. Decreasing elongation and the size of the second particle increase critical temperatures, liquid densities, and surface tensions. Moderate increases in the depth of the interaction well have the same effect. For larger asymmetries of the depth of the interaction well on the dumbbell particles, a strong association phenomenon is observed and the main effects are a maximum on the critical temperature for increasing well depth and a decrease in the surface tension.

  10. 2D Spatial Frequency Considerations in Comparing 1D Power Spectral Density Measurements

    International Nuclear Information System (INIS)

    Takacs, P.Z.; Barber, S.; Church, E.L.; Kaznatcheev, K.; McKinney, W.R.; Yashchuk, V.Y.

    2010-01-01

    The frequency footprint of ID and 2D profiling instruments needs to be carefully considered in comparing ID surface roughness spectrum measurements made by different instruments. Contributions from orthogonal direction frequency components can not be neglected. The use of optical profiling instruments is ubiquitous in the measurement of the roughness of optical surfaces. Their ease-of-use and non-contact measurement method found widespread use in the optics industry for measuring the quality of delicate optical surfaces. Computerized digital data acquisition with these instruments allowed for quick and easy calculation of surface roughness statistics, such as root-mean-square (RMS) roughness. The computing power of the desktop computer allowed for the rapid conversion of spatial domain data into the frequency domain, enabling the application of sophisticated signal processing techniques to be applied to the analysis of surface roughness, the most powerful of which is the power spectral density (PSP) function. Application of the PSD function to surface statistics introduced the concept of 'bandwidth-limited' roughness, where the value of the RMS roughness depends critically upon the spatial frequency response of the instrument. Different instruments with different spatial frequency response characteristics give different answers when measuring the same surface.

  11. A comparative study of the performance of some density functionals ...

    Indian Academy of Sciences (India)

    CH SRIDHAR REDDY

    E-mail: mdpsc@uohyd.ac.in. MS received 30 January 2017; revised 9 April 2017; ... Electronic absorption; finite temperature; vibronic spectra; density functionals; Gaussian wave packet propagation. 1. Introduction. Electronic excitation of a molecule is always accompa- nied by vibrational excitations due to the differences in.

  12. A comparative analysis of the density distributions and the structure ...

    Indian Academy of Sciences (India)

    2017-02-16

    Feb 16, 2017 ... (OM) calculations, the density distributions and the internal structure parametrization of the 9Li nucleus. In §3, we give theoretical results of the calculations. Section 4 is devoted to our summary and conclusions. 2. Theory. 2.1 The optical model (OM). The optical potential can be written in the following form:.

  13. Density-waves instability and a skyrmion lattice on the surface of strong topological insulators

    Science.gov (United States)

    Baum, Yuval; Stern, Ady

    2012-11-01

    In this work we analyze the instability conditions for spin-density-wave (SDW) formation on the surface of strong topological insulators. We find that for a certain range of Fermi energies and strength of interactions the SDW state is favored compared to the unmagnetized and the uniform-magnetization states. We also find that the SDWs are of spiral nature and, for a certain range of parameters, a Skyrmion lattice may form on the surface. We show that this phase may have a nontrivial Chern number even in the absence of an external magnetic field.

  14. Positron study of electron momentum density and Fermi surface in titanium and zirconium

    International Nuclear Information System (INIS)

    Suzuki, Ryoichi; Osawa, Makoto; Tanigawa, Shoichiro; Matsumoto, Makoto; Shiotani, Nobuhiro.

    1989-01-01

    The three dimensional electron-positron momentum densities have been obtained on Ti and Zr from measurements of two dimensional angular correlation of positron annihilation radiation followed by an image reconstruction technique based on direct Fourier transformation. Augmented-plane wave band structure calculations have been carried out and the results are compared with the experiments. Agreement between the experiment and the theory leads to a conclusion that both Ti and Zr have electron surface sheets which are centered at H and hole surface sheets which are running along the Γ-A axis. (author)

  15. Near-surface bulk densities of asteroids derived from dual-polarization radar observations

    Science.gov (United States)

    Virkki, A.; Taylor, P. A.; Zambrano-Marin, L. F.; Howell, E. S.; Nolan, M. C.; Lejoly, C.; Rivera-Valentin, E. G.; Aponte, B. A.

    2017-09-01

    We present a new method to constrain the near-surface bulk density and surface roughness of regolith on asteroid surfaces using planetary radar measurements. The number of radar observations has increased rapidly during the last five years, allowing us to compare and contrast the radar scattering properties of different small-body populations and compositional types. This provides us with new opportunities to investigate their near-surface physical properties such as the chemical composition, bulk density, porosity, or the structural roughness in the scale of centimeters to meters. Because the radar signal can penetrate into a planetary surface up to a few decimeters, radar can reveal information that is hidden from other ground-based methods, such as optical and infrared measurements. The near-surface structure of asteroids and comets in centimeter-to-meter scale is essential information for robotic and human space missions, impact threat mitigation, and understanding the history of these bodies as well as the formation of the whole Solar System.

  16. A local leaky-box model for the local stellar surface density-gas surface density-gas phase metallicity relation

    Science.gov (United States)

    Zhu, Guangtun Ben; Barrera-Ballesteros, Jorge K.; Heckman, Timothy M.; Zakamska, Nadia L.; Sánchez, Sebastian F.; Yan, Renbin; Brinkmann, Jonathan

    2017-07-01

    We revisit the relation between the stellar surface density, the gas surface density and the gas-phase metallicity of typical disc galaxies in the local Universe with the SDSS-IV/MaNGA survey, using the star formation rate surface density as an indicator for the gas surface density. We show that these three local parameters form a tight relationship, confirming previous works (e.g. by the PINGS and CALIFA surveys), but with a larger sample. We present a new local leaky-box model, assuming star-formation history and chemical evolution is localized except for outflowing materials. We derive closed-form solutions for the evolution of stellar surface density, gas surface density and gas-phase metallicity, and show that these parameters form a tight relation independent of initial gas density and time. We show that, with canonical values of model parameters, this predicted relation match the observed one well. In addition, we briefly describe a pathway to improving the current semi-analytic models of galaxy formation by incorporating the local leaky-box model in the cosmological context, which can potentially explain simultaneously multiple properties of Milky Way-type disc galaxies, such as the size growth and the global stellar mass-gas metallicity relation.

  17. Simultaneous measurements of work function and H‒ density including caesiation of a converter surface

    Science.gov (United States)

    Cristofaro, S.; Friedl, R.; Fantz, U.

    2017-08-01

    Negative hydrogen ion sources rely on the surface conversion of neutral atomic hydrogen and positive hydrogen ions to H-. The efficiency of this process depends on the actual work function of the converter surface. By introducing caesium into the source the work function decreases, enhancing the negative ion yield. In order to study the impact of the work function on the H- surface production at similar conditions to the ones in ion sources for fusion devices like ITER and DEMO, fundamental investigations are performed in a flexible laboratory experiment. The work function of the converter surface can be absolutely measured by photoelectric effect, while a newly installed cavity ring-down spectroscopy system (CRDS) measures the H- density. The CRDS is firstly tested and characterized by investigations on H- volume production. Caesiation of a stainless steel sample is then performed in vacuum and the plasma effect on the Cs layer is investigated also for long plasma-on times. A minimum work function of (1.9±0.1) eV is reached after some minutes of plasma treatment, resulting in a reduction by a value of 0.8 eV compared to vacuum measurements. The H- density above the surface is (2.1±0.5)×1015 m-3. With further plasma exposure of the caesiated surface, the work function increases up to 3.75 eV, due to the impinging plasma particles which gradually remove the Cs layer. As a result, the H- density decreases by a factor of at least 2.

  18. Characterization of lacunae density in pictorial surfaces using GIS software

    Directory of Open Access Journals (Sweden)

    Frederico Henriques

    2010-01-01

    Full Text Available This study deals with the application of simple image-processing techniques, in a geographic information system (GIS environment, on a detailed digital photography of a retabular painting. The aim is to register semi-automatically the lacunae density, through reclassification, and point density estimation. The digital photography image used on the exercise displays a detail of a 16th century panel painting named "Resurrection of Lazarus", from the Rotunda of Christ Convent, in Tomar, Portugal. The final result is a thematic pathology map of lacunae type.

  19. Database of Pb - free soldering materials, surface tension and density, experiment vs. Modeling

    Directory of Open Access Journals (Sweden)

    Z Moser

    2006-01-01

    Full Text Available Experimental studies of surface tension and density by the maximum bubble pressure method and dilatometric technique were undertaken and the accumulated data for liquid pure components, binary, ternary and multicomponent alloys were used to create the SURDAT data base for Pb-free soldering materials. The data base enabled, also to compare the experimental results with those obtained by the Butler’s model and with the existing literature data. This comparison has been extended by including the experimental data of Sn-Ag-Cu-Sb alloys.

  20. Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting.

    Science.gov (United States)

    Hollman, David S; Schaefer, Henry F; Valeev, Edward F

    2014-02-14

    A local density fitting scheme is considered in which atomic orbital (AO) products are approximated using only auxiliary AOs located on one of the nuclei in that product. The possibility of variational collapse to an unphysical "attractive electron" state that can affect such density fitting [P. Merlot, T. Kjærgaard, T. Helgaker, R. Lindh, F. Aquilante, S. Reine, and T. B. Pedersen, J. Comput. Chem. 34, 1486 (2013)] is alleviated by including atom-wise semidiagonal integrals exactly. Our approach leads to a significant decrease in the computational cost of density fitting for Hartree-Fock theory while still producing results with errors 2-5 times smaller than standard, nonlocal density fitting. Our method allows for large Hartree-Fock and density functional theory computations with exact exchange to be carried out efficiently on large molecules, which we demonstrate by benchmarking our method on 200 of the most widely used prescription drug molecules. Our new fitting scheme leads to smooth and artifact-free potential energy surfaces and the possibility of relatively simple analytic gradients.

  1. Surface Ligand Density of Antibiotic-Nanoparticle Conjugates Enhances Target Avidity and Membrane Permeabilization of Vancomycin-Resistant Bacteria.

    Science.gov (United States)

    Hassan, Marwa M; Ranzoni, Andrea; Phetsang, Wanida; Blaskovich, Mark A T; Cooper, Matthew A

    2017-02-15

    Many bacterial pathogens have now acquired resistance toward commonly used antibiotics, such as the glycopeptide antibiotic vancomycin. In this study, we show that immobilization of vancomycin onto a nanometer-scale solid surface with controlled local density can potentiate antibiotic action and increase target affinity of the drug. Magnetic nanoparticles were conjugated with vancomycin and used as a model system to investigate the relationship between surface density and drug potency. We showed remarkable improvement in minimum inhibitory concentration against vancomycin-resistant strains with values of 13-28 μg/mL for conjugated vancomycin compared to 250-4000 μg/mL for unconjugated vancomycin. Higher surface densities resulted in enhanced affinity toward the bacterial target compared to that of unconjugated vancomycin, as measured by a competition experiment using a surrogate ligand for bacterial Lipid II, N-Acetyl-l-Lys-d-Ala-d-Ala. High density vancomycin nanoparticles required >64 times molar excess of ligand (relative to the vancomycin surface density) to abrogate antibacterial activity compared to only 2 molar excess for unconjugated vancomycin. Further, the drug-nanoparticle conjugates caused rapid permeabilization of the bacterial cell wall within 2 h, whereas no effect was seen with unconjugated vancomycin, suggesting additional modes of action for the nanoparticle-conjugated drug. Hence, immobilization of readily available antibiotics on nanocarriers may present a general strategy for repotentiating drugs that act on bacterial membranes or membrane-bound targets but have lost effectiveness against resistant bacterial strains.

  2. Density-functional calculations of the surface tension of liquid Al and Na

    Science.gov (United States)

    Stroud, D.; Grimson, M. J.

    1984-01-01

    Calculations of the surface tensions of liquid Al and Na are described using the full ionic density functional formalism of Wood and Stroud (1983). Surface tensions are in good agreement with experiment in both cases, with results substantially better for Al than those found previously in the gradient approximation. Preliminary minimization with respect to surface profile leads to an oscillatory profile superimposed on a nearly steplike ionic density disribution; the oscillations have a wavellength of about a hardsphere diameter.

  3. Membrane effects of Vitamin E deficiency: bioenergetic and surface-charge-density studies of skeletal muscle and liver mitochondria

    Energy Technology Data Exchange (ETDEWEB)

    Quintanilha, A.T.; Packer, L.; Szyszlo Davies, J.M.; Racanelli, T.L.; Davies, K.J.A.

    1981-12-01

    Vitamin E (dl-..cap alpha..-tocopherol) deficiency in rats increased the sensitivity of liver and muscle mitochondria to damage during incubation at various temperatures, irradiation with visible light, or steady state respiration with substrates. In all cases, vitamin E deficient mitochondria exhibited increased lipid peroxidation, reduced transmembrane potential, decreased respiratory coupling, and lower rates of electron transport, compared to control mitochondria. Muscle mitochondria always showed greater negative inner membrane surface charge density, and were also more sensitive to damage than were liver mitochondria. Vitamin E deficient mitochondria also showed slightly more negative inner membrane surface charge density compared to controls. The relationship between greater negative surface potential and increased sensitivity to damage observed, provides for a new and sensitive method to further probe the role of surface charge in membrane structure and function. Implications of these new findings for the well known human muscle myopathies and those experimentally induced by Vitamin E deficiency in animals, are discussed.

  4. Density functional theory in surface chemistry and catalysis

    Science.gov (United States)

    Nørskov, Jens K.; Abild-Pedersen, Frank; Studt, Felix; Bligaard, Thomas

    2011-01-01

    Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future challenges. PMID:21220337

  5. Density functional theory in surface chemistry and catalysis

    DEFF Research Database (Denmark)

    Nørskov, Jens Kehlet; Abild-Pedersen, Frank; Studt, Felix

    2011-01-01

    Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future...

  6. Density Functional Theory in Surface Chemistry and Catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Norskov, Jens

    2011-05-19

    Recent advances in the understanding of reactivity trends for chemistry at transition metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. Current status of the field is discussed with an emphasis on the role of coupling between theory and experiment and future challenges.

  7. Density-functional calculation of van der Waals forces for free-electron-like surfaces

    DEFF Research Database (Denmark)

    Hult, E.; Hyldgaard, P.; Rossmeisl, Jan

    2001-01-01

    A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well as for the in......A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well...... as for the interaction between the surfaces themselves. The densities and static image-plane positions that are needed as input in the van der Waals functional are calculated self-consistently within density-functional theory using the generalized-gradient approximation, pseudopotentials, and plane waves. This study...

  8. HI observations of low surface brightness galaxies : Probing low-density galaxies

    NARCIS (Netherlands)

    deBlok, WJG; McGaugh, SS; vanderHulst, JM

    1996-01-01

    We present Very Large Array (VLA) and Westerbork Synthesis Radio Telescope (WSRT) 21-cm HI observations of 19 late-type low surface brightness (LSB) galaxies. Our main findings are that these galaxies, as well as having low surface brightnesses, have low HI surface densities, about a factor of

  9. Analytical performance of molecular beacons on surface immobilized gold nanoparticles of varying size and density.

    Science.gov (United States)

    Uddayasankar, Uvaraj; Krull, Ulrich J

    2013-11-25

    The high quenching efficiency of metal nanoparticles has facilitated its use as quenchers in molecular beacons. To optimize this system, a good understanding of the many factors that influence molecular beacon performance is required. In this study, molecular beacon performance was evaluated as a function of gold nanoparticle size and its immobilization characteristics. Gold nanoparticles of 4 nm, 15 nm and 87 nm diameter, were immobilized onto glass slides. Each size regime offered distinctive optical properties for fluorescence quenching of molecular dyes that were conjugated to oligonucleotides that were immobilized to the gold nanoparticles. Rigid double stranded DNA was used as a model to place fluorophores at different distances from the gold nanoparticles. The effect of particle size and also the immobilization density of nanoparticles was evaluated. The 4 nm and 87 nm gold nanoparticles offered the highest sensitivity in terms of the change in fluorescence intensity as a function of distance (3-fold improvement for Cy5). The optical properties of the molecular fluorophore was of significance, with Cy5 offering higher contrast ratios than Cy3 due to the red-shifted emission spectrum relative to the plasmon peak. A high density of gold nanoparticles reduced contrast ratios, indicating preference for a monolayer of immobilized nanoparticles when considering analytical performance. Molecular beacon probes were then used in place of the double stranded oligonucleotides. There was a strong dependence of molecular beacon performance on the length of a linker used for attachment to the nanoparticle surface. The optimal optical performance was obtained with 4 nm gold nanoparticles that were immobilized as monolayers of low density (5.7×10(11)particles cm(-2)) on glass surfaces. These nanoparticle surfaces offered a 2-fold improvement in analytical performance of the molecular beacons when compared to other nanoparticle sizes investigated. The principles developed

  10. Impacts of mangrove density on surface sediment accretion, belowground biomass and biogeochemistry in Puttalam Lagoon, Sri Lanka

    Science.gov (United States)

    Phillips, D.H.; Kumara, M.P.; Jayatissa, L.P.; Krauss, Ken W.; Huxham, M.

    2017-01-01

    Understanding the effects of seedling density on sediment accretion, biogeochemistry and belowground biomass in mangrove systems can help explain ecological functioning and inform appropriate planting densities during restoration or climate change mitigation programs. The objectives of this study were to examine: 1) impacts of mangrove seedling density on surface sediment accretion, texture, belowground biomass and biogeochemistry, and 2) origins of the carbon (C) supplied to the mangroves in Palakuda, Puttalam Lagoon, Sri Lanka. Rhizophora mucronata propagules were planted at densities of 6.96, 3.26, 1.93 and 0.95 seedlings m−2along with an unplanted control (0 seedlings m−2). The highest seedling density generally had higher sediment accretion rates, finer sediments, higher belowground biomass, greatest number of fine roots and highest concentrations of C and nitrogen (N) (and the lowest C/N ratio). Sediment accretion rates, belowground biomass (over 1370 days), and C and N concentrations differed significantly between seedling densities. Fine roots were significantly greater compared to medium and coarse roots across all plantation densities. Sulphur and carbon stable isotopes did not vary significantly between different density treatments. Isotope signatures suggest surface sediment C (to a depth of 1 cm) is not derived predominantly from the trees, but from seagrass adjacent to the site.

  11. An approximate geostrophic streamfunction for use in density surfaces

    Science.gov (United States)

    McDougall, Trevor J.; Klocker, Andreas

    An approximate expression is derived for the geostrophic streamfunction in approximately neutral surfaces, φn, namely φ={1}/{2}Δpδ˜˜-{1}/{12}{T}/{bΘρ}ΔΘΔ-∫0pδ˜˜ dp'. This expression involves the specific volume anomaly δ˜˜ defined with respect to a reference point (S,Θ˜˜,p˜˜) on the surface, Δ p and ΔΘ are the differences in pressure and Conservative Temperature with respect to p˜˜ and Θ˜˜, respectively, and TbΘ is the thermobaric coefficient. This geostrophic streamfunction is shown to be more accurate than previously available choices of geostrophic streamfunction such as the Montgomery streamfunction. Also, by writing expressions for the horizontal differences on a regular horizontal grid of a localized form of the above geostrophic streamfunction, an over-determined set of equations is developed and solved to numerically obtain a very accurate geostrophic streamfunction on an approximately neutral surface; the remaining error in this streamfunction is caused only by neutral helicity.

  12. Surface regulated arsenenes as Dirac materials: From density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Junhui; Xie, Qingxing; Yu, Niannian, E-mail: niannianyu@whut.edu.cn; Wang, Jiafu, E-mail: jasper@whut.edu.cn

    2017-02-01

    Highlights: • The presence of Dirac cones in chemically decorated buckled arsenene AsX (X = CN, NC, NCO, NCS, and NCSe) has been revealed. • First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. - Abstract: Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.

  13. Indian Ocean surface winds from NCMRWF analysis as compared to ...

    Indian Academy of Sciences (India)

    The quality of the surface wind analysis at the National Centre for Medium Range Weather Forecasts (NCMRWF), New Delhi over the tropical Indian Ocean and its improvement in 2001 are examined by comparing it with in situ buoy measurements and satellite derived surface winds from NASA QuikSCAT satellite (QSCT) ...

  14. Optical excitation and electron relaxation dynamics at semiconductor surfaces: a combined approach of density functional and density matrix theory applied to the silicon (001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Buecking, N.

    2007-11-05

    In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the

  15. Reducing bacteria and macrophage density on nanophase hydroxyapatite coated onto titanium surfaces without releasing pharmaceutical agents

    Science.gov (United States)

    Bhardwaj, Garima; Yazici, Hilal; Webster, Thomas J.

    2015-04-01

    Reducing bacterial density on titanium implant surfaces has been a major concern because of the increasing number of nosocomial infections. Controlling the inflammatory response post implantation has also been an important issue for medical devices due to the detrimental effects of chronic inflammation on device performance. It has recently been demonstrated that manipulating medical device surface properties including chemistry, roughness and wettability can control both infection and inflammation. Here, we synthesized nanophase (that is, materials with one dimension in the nanoscale) hydroxyapatite coatings on titanium to reduce bacterial adhesion and inflammatory responses (as measured by macrophage functions) and compared such results to bare titanium and plasma sprayed hydroxyapatite titanium coated surfaces used clinically today. This approach is a pharmaceutical-free approach to inhibit infection and inflammation due to the detrimental side effects of any drug released in the body. Here, nanophase hydroxyapatite was synthesized in sizes ranging from 110-170 nm and was subsequently coated onto titanium samples using electrophoretic deposition. Results indicated that smaller nanoscale hydroxyapatite features on titanium surfaces alone decreased bacterial attachment in the presence of gram negative (P. aeruginosa), gram positive (S. aureus) and ampicillin resistant gram-negative (E. coli) bacteria as well as were able to control inflammatory responses; properties which should lead to their further investigation for improved medical applications.

  16. Surface density profile and surface tension of the one-component classical plasma

    International Nuclear Information System (INIS)

    Ballone, P.; Senatore, G.; Trieste Univ.; Tosi, M.P.; Oxford Univ.

    1982-08-01

    The density profile and the interfacial tension of two classical plasmas in equilibrium at different densities are evaluated in the square-density-gradient approximation. For equilibrium in the absence of applied external voltage, the profile is oscillatory in the higher-density plasma and the interfacial tension is positive. The amplitude and phase of these oscillations and the magnitude of the interfacial tension are related to the width of the background profile. Approximate representations of the equilibrium profile by matching of its asymptotic forms are analyzed. A comparison with computer simulation data and a critical discussion of a local-density theory are also presented. (author)

  17. Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas

    2009-01-01

    Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modeled...... at two levels of approximation, first as a simple external potential and later as a 20-atom cluster. We perform a number of calculations on an electron hitting the adsorbed molecule from inside the surface and establish a picture, where the resonance is being probed by the hot electron. This enables us...

  18. Simulating measures of wood density through the surface by Compton scattering

    International Nuclear Information System (INIS)

    Penna, Rodrigo; Oliveira, Arno H.; Braga, Mario R.M.S.S.; Vasconcelos, Danilo C.; Carneiro, Clemente J.G.; Penna, Ariane G.C.

    2009-01-01

    Monte Carlo code (MCNP-4C) was used to simulate a nuclear densimeter for measuring wood densities nondestructively. An Americium source (E = 60 keV) and a NaI (Tl) detector were placed on a wood block surface. Results from MCNP shown that scattered photon fluxes may be used to determining wood densities. Linear regressions between scattered photons fluxes and wood density were calculated and shown correlation coefficients near unity. (author)

  19. Laboratory compaction test methods and results compared with attainable field densities on subbase materials

    International Nuclear Information System (INIS)

    Hoffman, G.L.; Cumberledge, G.; Koehler, W.C.

    1976-01-01

    With the extensive use of aggregate material in highway construction (primarily subbase) in Pennsylvania, the Pennsylvania Department of Transportation (PennDOT) initiated an indepth analysis of results of laboratory and field compaction tests on aggregates. This study determined what field and laboratory tests are best correlated to produce the optimum compaction control technique for subbase materials. Results of approximately 500 sand cone and nuclear field densities in crushed limestone, gravel, and slag material at 17 construction sites throughout the state are summarized and compared. Laboratory density tests on material from each of these field test sites include vibratory, standard moisture-density, modified moisture density, the Marshall test, and the vibratory hammer test. Regression correlation analyses are performed between maximum attainable field and laboratory densities. Estimating linear equations for predicting relationships between field and laboratory maximum densities are developed and their significance is discussed

  20. Comparative assessment of freeform polynomials as optical surface descriptions.

    Science.gov (United States)

    Kaya, Ilhan; Thompson, Kevin P; Rolland, Jannick P

    2012-09-24

    Slow-servo single-point diamond turning as well as advances in computer controlled small lap polishing enables the fabrication of freeform optics, or more specifically, optical surfaces for imaging applications that are not rotationally symmetric. Various forms of polynomials for describing freeform optical surfaces exist in optical design and to support fabrication. A popular method is to add orthogonal polynomials onto a conic section. In this paper, recently introduced gradient-orthogonal polynomials are investigated in a comparative manner with the widely known Zernike polynomials. In order to achieve numerical robustness when higher-order polynomials are required to describe freeform surfaces, recurrence relations are a key enabler. Results in this paper establish the equivalence of both polynomial sets in accurately describing freeform surfaces under stringent conditions. Quantifying the accuracy of these two freeform surface descriptions is a critical step in the future application of these tools in both advanced optical system design and optical fabrication.

  1. Electron density in reasonably real metallic surfaces, including interchange and correlation effects

    International Nuclear Information System (INIS)

    Moraga, L.A.; Martinez, G.

    1981-01-01

    By means of a new method, the electron density in a jellium surface is calculated taking in account interchange and correlation effects; reproducing, in this way, the Lang and Kohn results. The new method is self-consistent but not iterative and hence is possible extend it to the solution of the same problem in more reasonably real metallic surfaces. (L.C.) [pt

  2. Flame Treatment of Low-Density Polyethylene: Surface Chemistry Across the Length Scale

    NARCIS (Netherlands)

    Song, Jing; Gunst, Ullrich; Arlinghaus, Heinrich F.; Vancso, Gyula J.

    2007-01-01

    The relationship between surface chemistry and morphology of flame treated low-density polyethylene (LDPE) was studied by various characterization techniques across different length scales. The chemical composition of the surface was determined on the micrometer scale by X-ray photoelectron

  3. Self-consistent density functional calculation of the image potential at a metal surface

    Energy Technology Data Exchange (ETDEWEB)

    Jung, J [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Alvarellos, J E [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Chacon, E [Instituto de Ciencias de Materiales de Madrid, Consejo Superior de Investigaciones CientIficas, E-28049 Madrid (Spain); GarcIa-Gonzalez, P [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain)

    2007-07-04

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z{sub 0}), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z{sub 0}, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

  4. Self-consistent density functional calculation of the image potential at a metal surface

    International Nuclear Information System (INIS)

    Jung, J; Alvarellos, J E; Chacon, E; GarcIa-Gonzalez, P

    2007-01-01

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z 0 ), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z 0 , and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description

  5. Temperature-dependent surface density of alkylthiol monolayers on gold nanocrystals

    Science.gov (United States)

    Liu, Xuepeng; Lu, Pin; Zhai, Hua; Wu, Yucheng

    2018-03-01

    Atomistic molecular dynamics (MD) simulations are performed to study the surface density of passivating monolayers of alkylthiol chains on gold nanocrystals at temperatures ranging from 1 to 800 K. The results show that the surface density of alkylthiol monolayer reaches a maximum value at near room temperature (200-300 K), while significantly decreases with increasing temperature in the higher temperature region (> 300 {{K}}), and slightly decreases with decreasing temperature at low temperature (< 200 {{K}}). We find that the temperature dependence of surface ligand density in the higher temperature region is attributed to the substantial ligand desorption induced by the thermal fluctuation, while that at low temperature results from the reduction in entropy caused by the change in the ordering of passivating monolayer. These results are expected helpful to understand the temperature-dependent surface coverage of gold nanocrystals.

  6. Electron-density-sensitive Line Ratios of Fe XIII– XVI from Laboratory Sources Compared to CHIANTI

    Science.gov (United States)

    Weller, M. E.; Beiersdorfer, P.; Soukhanovskii, V. A.; Scotti, F.; LeBlanc, B. P.

    2018-02-01

    We present electron-density-sensitive line ratios for Fe XIII– XVI measured in the spectral wavelength range of 200–440 Å and an electron density range of (1–4) × 1013 cm‑3. The results provide a test at the high-density limit of density-sensitive line ratios useful for astrophysical studies. The measurements were performed on the National Spherical Torus Experiment-Upgrade, where electron densities were measured independently by the laser Thomson scattering diagnostic. Spectra were collected with a flat-field grazing-incidence spectrometer, which provided a spectral resolution of up to 0.3 Å, i.e., high resolution across the broad wavelength range. The response of the instrument was relatively calibrated using spectroscopic techniques in order to improve accuracy. The line ratios are compared to other laboratory sources and the latest version of CHIANTI (8.0.2), and an agreement within 30% is found.

  7. A Comparative Study of Quantitative Assessment of Bone Mineral Density of Mandible

    Energy Technology Data Exchange (ETDEWEB)

    Park, Won Kyl; Choi, Eui Hwan; Kim, Jae Duk [Dept. of Oral and Maxillofacial Radiology, College of Dentistry, Chosun University, Kwangju (Korea, Republic of)

    1999-02-15

    This study was performed to compare the bone mineral densities measured at mandibular premolar area by copper-equivalent image and hydroxyapatite phantom with those measured at radius by dual energy absorptiometry and to evaluate the clinical usefulness of Digital system with slide scanner, copper-equivalent image, and hydroxyapatite phantom. For experiment, intraoral radiograms of 15 normal subjects ranged from 20 years old to 67 old were taken with copper-step wedge at mandibular premolar area and bone mineral densities calculated by conversion equation to bone mineral density of hydroxyapatite were compared with those measured at radius distal 1/3 area by Hologic QDR-1000. Obtained results as follows: 1) The conversion equation was Y=5.97X-0.25 and its determination coefficient was 0.9967. The coefficient of variation in the measurement of copper-equivalent value ranged from 4% to 8% and showed high reproducibility. 2) The coefficient of variation in the measurement of bone mineral density by the equation ranged from 7% to 8% and showed high reproducibility. 3) The bone mineral densities ranged from 0.35 to 0.79 g/cm{sup 2} at mandibular premolar area. 4) The correlation coefficient between bone mineral densities at mandibular premolar area and those at radius distal 1/3 area was 0.8965. As summary, digital image analyzing system using copper-equivalent image and hydroxyapatite phantom appeared to be clinically useful to measure the bone mineral density at dental area.

  8. Comparative study on hydrogenation of propanal on Ni(111) and Cu(111) from density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    An, Wei, E-mail: weian@sues.edu.cn; Men, Yong; Wang, Jinguo

    2017-02-01

    Highlights: • Hydrogenation of propanal is kinetically much faster on Ni(111) than Cu(111). • Hydroxyl route is prefered over alkoxy route on Ni(111). • Alkoxy route is prefered over hydroxyl route on Cu(111). • Activation barrier for hydrogenation of carbonyl is lowered by H-tunneling effect. • η{sup 2}(C,O)-adsorption mode is beneficial for hydrogenation/dehydrogenation of aldehyde. - Abstract: Using propanal as a probe molecule, we have comparatively investigated hydrogenation of carbonyl (C=O) in short carbon-chain aldehyde on Ni(111) and Cu(111) by means of periodic density functional theory. Our focus is in particular on the differentiation of reaction route in sequential hydrogenation on Ni(111) and Cu(111) following Langmuir–Hinshelwood mechanism. Strong binding with alkoxy intermediates has great impact on altering reaction pathways on the two surfaces, where hydroxyl route via 1-hydroxyl propyl intermediate is dominant on Ni(111), but alkoxy route via propoxyl intermediate is more likely on Cu(111) due to a higher activiation barrier of initial hydrogenation in hydroxyl route. In comparison, hydrogenation of carbonyl on Ni(111) is kinetically much faster than that on Cu(111) as a result of much lower activation barrier in rate-determining step (i.e., 13.2 vs 26.8 kcal/mol) of most favorable reaction pathways. Furthermore, the discrepancy in calculated and experimental barriers can be well explained by using the concept of H-tunneling effect on bond forming with H atoms during sequential hydrogenation. The different features of electronic structure exhibited by the two metal surfaces provide insight into their catalytic behaviors.

  9. Geometric Renyi divergence: A comparative measure with applications to atomic densities

    International Nuclear Information System (INIS)

    Antolin, J.; Bouvrie, P. A.; Angulo, J. C.

    2011-01-01

    An alternative one-parameter measure of divergence is proposed, quantifying the discrepancy among general probability densities. Its main mathematical properties include (i) comparison among an arbitrary number of functions, (ii) the possibility of assigning different weights to each function according to its relevance on the comparative procedure, and (iii) ability to modify the relative contribution of different regions within the domain. Applications to the study of atomic density functions, in both conjugated spaces, show the versatility and universality of this divergence.

  10. Indian Ocean surface winds from NCMRWF analysis as compared to ...

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    Indian Ocean surface winds from NCMRWF analysis as compared to QuikSCAT and moored buoy winds. B N Goswami1 and E N Rajagopal2. 1Centre for Atmospheric and Oceanic Sciences, Indian Institute of Science, Bangalore 560 012, India. 2National Centre for Medium Range Weather Forecasting, Department of ...

  11. Diffuse Surface Scattering in the Plasmonic Resonances of Ultralow Electron Density Nanospheres.

    Science.gov (United States)

    Monreal, R Carmina; Antosiewicz, Tomasz J; Apell, S Peter

    2015-05-21

    Localized surface plasmon resonances (LSPRs) have recently been identified in extremely diluted electron systems obtained by doping semiconductor quantum dots. Here, we investigate the role that different surface effects, namely, electronic spill-out and diffuse surface scattering, play in the optical properties of these ultralow electron density nanosystems. Diffuse scattering originates from imperfections or roughness at a microscopic scale on the surface. Using an electromagnetic theory that describes this mechanism in conjunction with a dielectric function including the quantum size effect, we find that the LSPRs show an oscillatory behavior in both position and width for large particles and a strong blue shift in energy and an increased width for smaller radii, consistent with recent experimental results for photodoped ZnO nanocrystals. We thus show that the commonly ignored process of diffuse surface scattering is a more important mechanism affecting the plasmonic properties of ultralow electron density nanoparticles than the spill-out effect.

  12. Influence of electropolishing current densities on sulfur generation at niobium surface

    Energy Technology Data Exchange (ETDEWEB)

    Tyagi, P.V., E-mail: tyagipv@ornl.gov [The Graduate University for Advanced Studies, Tsukuba, Ibaraki (Japan); Nishiwaki, M.; Noguchi, T.; Sawabe, M.; Saeki, T.; Hayano, H.; Kato, S. [KEK, High Energy Accelerator Research Organization, Tsukuba, Ibaraki (Japan)

    2013-11-15

    We report the effect of different current densities on sulfur generation at Nb surface in the electropolishing (EP) with aged electrolyte. In this regard, we conducted a series of electropolishing (EP) experiments in aged EP electrolyte with high (≈50 mA/cm{sup 2}) and low (≈30 mA/cm{sup 2}) current densities on Nb surfaces. The experiments were carried out both for laboratory coupons and a real Nb single cell cavity with six witness samples located at three typical positions (equator, iris and beam pipe). Sample's surfaces were investigated by XPS (X-ray photoelectron spectroscopy), SEM (scanning electron microscope) and EDX (energy dispersive X-ray spectroscopy). The surface analysis showed that the EP with a high current density produced a huge amount of sulfate/sulfite particles at Nb surface whereas the EP with a low current density was very helpful to mitigate sulfate/sulfite at Nb surface in both the experiments.

  13. Verification of surface contamination density standard using clearance automatic laser inspection system for objects from a nuclear power plant

    International Nuclear Information System (INIS)

    Sasaki, Michiya; Ogino, Haruyuki; Ichiji, Takeshi; Hattori, Takatoshi

    2008-01-01

    In the clearance level inspection in Japan, it is necessary to indicate that the activity level of the target object must be less than not only the clearance levels, but also the surface contamination density standards. The classification measurements for these two standards have been performed separately, and the GM survey meters based on beta-ray measurement have mainly been used for surface contamination density measurement so far. Recently the Clearance Automatic Laser Inspection System, named CLALIS, has been developed to estimate the low-level activity concentration. This system consists of 3-dimensional laser scanner for shape measurement and eight large NE102A plastic scintillation detectors for gamma-ray measurement, and it has been clarified that the CLALIS has adequate detection ability for clearance measurement of both metal scraps and concrete debris. In this study, we compared the surface contamination densities for a number of actual contaminated and non-contaminated objects generated inside from the radiation controlled area at the Kashiwazaki-Kariwa nuclear power station by using the CLALIS and the GM survey meter. As a result, since CLALIS could detect the surface contamination as well as the GM survey meter for all measurement targets, it was revealed that CLALIS can rationally achieve clearance level inspection in a single radiation measurement. The practicality of CLALIS in view of the detection limit and processing time was discussed by comparison with the usual radiation monitors for surface contamination measurement. (author)

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

    Science.gov (United States)

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

    2016-01-01

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

  15. Surface density of dark matter haloes on galactic and cluster scales

    Science.gov (United States)

    Del Popolo, A.; Cardone, V. F.; Belvedere, G.

    2013-02-01

    In this paper, we analysed the correlation between the central surface density and the halo core radius of galaxies, and cluster of galaxies dark matter (DM) haloes, in the framework of the secondary infall model. We used Del Popolo secondary infall model taking into account ordered and random angular momentum, dynamical friction and DM adiabatic contraction to calculate the density profile of haloes, and then these profiles are used to determine the surface density of DM haloes. The main result is that r* (the halo characteristic radius) is not a universal quantity as claimed by Donato et al. and Gentile et al. On the contrary, we find a correlation with the halo mass M200 in agreement with Cardone & Tortora, Boyarsky et al. and Napolitano, Romanowsky & Tortora, but with a significantly smaller scatter, namely 0.16 ± 0.05. We also consider the baryon column density finding this latter being indeed a constant for low-mass systems, such as dwarfs, but correlating with mass with a slope of α = 0.18 ± 0.05. In the case of the surface density of DM for a system composed only of DM, as in dissipationless simulations, we get α = 0.20 ± 0.05. These results leave little room for the recently claimed universality of (dark and stellar) column density.

  16. A thermodynamic perturbation theory for the surface tension and ion density profile of a liquid metal

    International Nuclear Information System (INIS)

    Evans, R.; Kumaravadivel, R.

    1976-01-01

    A simple scheme for determining the ion density profile and the surface tension of a liquid metal is described. Assuming that the interaction between metallic pseudo-ions is of the form introduced by Evans, an approximate expression for the excess free energy of the system is derived using the thermodynamic perturbation theory of Weeks, Chandler and Anderson. This excess free energy is then minimized with respect to a parameter which specifies the ion density profile, and the surface tension is given directly. From a consideration of the dependence of the interionic forces on the electron density it is predicted that the ions should take up a very steep density profile at the liquid metal surface. This behaviour is contrasted with that to be expected for rare-gas fluids in which the interatomic forces are density-independent. The values of the surface tension calculated for liquid Na, K and Al from a simplified version of the theory are in reasonable agreement with experiment. (author)

  17. Calculation of the surface potential and surface charge density by measurement of the three-phase contact angle.

    Science.gov (United States)

    Horiuchi, H; Nikolov, A; Wasan, D T

    2012-11-01

    The silica/silicon wafer is widely used in the semiconductor industry in the manufacture of electronic devices, so it is essential to understand its physical chemistry and determine the surface potential at the silica wafer/water interface. However, it is difficult to measure the surface potential of a silica/silicon wafer directly due to its high electric resistance. In the present study, the three-phase contact angle (TPCA) on silica is measured as a function of the pH. The surface potential and surface charge density at the silica/water surface are calculated by a model based on the Young-Lippmann equation in conjunction with the Gouy-Chapman model for the electric double layer. In measurements of the TPCA on silica, two distinct regions were identified with a boundary at pH 9.5-showing a dominance of the surface ionization of silanol groups below pH 9.5 and a dominance of the dissolution of silica into the aqueous solution above pH 9.5. Since the surface chemistry changes above pH 9.5, the model is applied to solutions below pH 9.5 (ionization dominant) for the calculation of the surface potential and surface charge density at the silica/aqueous interface. In order to evaluate the model, a galvanic mica cell was made of a mica sheet and the surface potential was measured directly at the mica/water interface. The model results are also validated by experimental data from the literature, as well as the results obtained by the potentiometric titration method and the electro-kinetic measurements. Copyright © 2012 Elsevier Inc. All rights reserved.

  18. Probing the spectral density of the surface electromagnetic fields through scattering of waveguide photons.

    Science.gov (United States)

    Chen, Guang-Yin

    2016-02-10

    The spectral density of the metal-surface electromagnetic fields will be strongly modified in the presence of a closely-spaced quantum emitter. In this work, we propose a feasible way to probe the changes of the spectral density through the scattering of the waveguide photon incident on the quantum emitter. The variances of the lineshape in the transmission spectra indicate the coherent interaction between the emitter and the pseudomode resulting from all the surface electromagnetic modes. We further investigate the quantum coherence between the emitter and the pseudomode of the metal-dielectric interface.

  19. Analysis of the surface density and reactivity of perfluorophenylazide and the impact on ligand immobilization

    Energy Technology Data Exchange (ETDEWEB)

    Zorn, Gilad, E-mail: zorn@ge.com; Castner, David G. [National ESCA and Surface Analysis Center for Biomedical Problems, Departments of Bioengineering and Chemical Engineering, University of Washington, Box 351653, Seattle, Washington 98195-1653 (United States); Tyagi, Anuradha; Wang, Xin; Wang, Hui; Yan, Mingdi, E-mail: Mingdi-Yan@uml.edu [Department of Chemistry, Portland State University, Portland, Oregon 97207-0751 (United States)

    2015-03-15

    Perfluorophenylazide (PFPA) chemistry is a novel method for tailoring the surface properties of solid surfaces and nanoparticles. It is general and versatile, and has proven to be an efficient way to immobilize graphene, proteins, carbohydrates, and synthetic polymers. The main thrust of this work is to provide a detailed investigation on the chemical composition and surface density of the PFPA tailored surface. Specifically, gold surfaces were treated with PFPA-derivatized (11-mercaptoundecyl)tetra(ethylene glycol) (PFPA-MUTEG) mixed with 2-[2-(2-mercaptoethoxy)ethoxy]ethanol (MDEG) at varying solution mole ratios. Complementary analytical techniques were employed to characterize the resulting films including Fourier transform infrared spectroscopy to detect fingerprints of the PFPA group, x-ray photoelectron spectroscopy and ellipsometry to study the homogeneity and uniformity of the films, and near edge x-ray absorption fine structures to study the electronic and chemical structure of the PFPA groups. Results from these studies show that the films prepared from 90:10 and 80:20 PFPA-MUTEG/MDEG mixed solutions exhibited the highest surface density of PFPA and the most homogeneous coverage on the surface. A functional assay using surface plasmon resonance with carbohydrates covalently immobilized onto the PFPA-modified surfaces showed the highest binding affinity for lectin on the PFPA-MUTEG/MDEG film prepared from a 90:10 solution.

  20. Analysis of the surface density and reactivity of perfluorophenylazide and the impact on ligand immobilization

    International Nuclear Information System (INIS)

    Zorn, Gilad; Castner, David G.; Tyagi, Anuradha; Wang, Xin; Wang, Hui; Yan, Mingdi

    2015-01-01

    Perfluorophenylazide (PFPA) chemistry is a novel method for tailoring the surface properties of solid surfaces and nanoparticles. It is general and versatile, and has proven to be an efficient way to immobilize graphene, proteins, carbohydrates, and synthetic polymers. The main thrust of this work is to provide a detailed investigation on the chemical composition and surface density of the PFPA tailored surface. Specifically, gold surfaces were treated with PFPA-derivatized (11-mercaptoundecyl)tetra(ethylene glycol) (PFPA-MUTEG) mixed with 2-[2-(2-mercaptoethoxy)ethoxy]ethanol (MDEG) at varying solution mole ratios. Complementary analytical techniques were employed to characterize the resulting films including Fourier transform infrared spectroscopy to detect fingerprints of the PFPA group, x-ray photoelectron spectroscopy and ellipsometry to study the homogeneity and uniformity of the films, and near edge x-ray absorption fine structures to study the electronic and chemical structure of the PFPA groups. Results from these studies show that the films prepared from 90:10 and 80:20 PFPA-MUTEG/MDEG mixed solutions exhibited the highest surface density of PFPA and the most homogeneous coverage on the surface. A functional assay using surface plasmon resonance with carbohydrates covalently immobilized onto the PFPA-modified surfaces showed the highest binding affinity for lectin on the PFPA-MUTEG/MDEG film prepared from a 90:10 solution

  1. Surface tension and density of binary lead and lead-free Sn-based solders

    Science.gov (United States)

    Kaban, I.; Mhiaoui, S.; Hoyer, W.; Gasser, J.-G.

    2005-12-01

    The surface tension and density of the liquid Sn60Pb40, Sn90Pb10, Sn96.5Ag3.5 and Sn97Cu3 solder alloys (wt%) have been determined experimentally over a wide temperature interval. It is established that the surface tension of liquid Sn90Pb10 is about 7% higher than that of a traditional Sn60Pb40 solder and that the surface tension of Sn96.5Ag3.5 and Sn97Cu3 alloys is about 12% higher than that of Sn60Pb40. The analytical expressions for the temperature dependences of the surface tension and density are given.

  2. Single-Step Fabrication of High-Density Microdroplet Arrays of Low-Surface-Tension Liquids.

    Science.gov (United States)

    Feng, Wenqian; Li, Linxian; Du, Xin; Welle, Alexander; Levkin, Pavel A

    2016-04-01

    A facile approach for surface patterning that enables single-step fabrication of high-density arrays of low-surface-tension organic-liquid microdroplets is described. This approach enables miniaturized and parallel high-throughput screenings in organic solvents, formation of homogeneous arrays of hydrophobic nanoparticles, polymer micropads of specific shapes, and polymer microlens arrays. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Structure and electronic properties of the V 2O 3(0001) surface: ab initio density functional theory cluster studies

    Science.gov (United States)

    Czekaj, I.; Witko, M.; Hermann, K.

    2003-02-01

    Electronic properties of the V 2O 3(0001) surface are studied using ab initio density functional theory method. In addition, the nature of surface V-O bonding as well as the electronic states of the structurally different surface oxygen and vanadium sites are discussed and compared with bulk oxygen/vanadium centers. The (0001) surface of vanadium sesquioxide is modeled using clusters of different size where the three ideal bulk-terminated surfaces, denoted as VV 'O (terminated by a double layer of vanadium atoms), V 'OV (terminated by one layer of V atoms), and OVV ' (terminated by one layer of oxygen atoms), are considered. For these surface terminations electronic properties of various surface and bulk centers are discussed. The results confirm bonding in vanadium sesquioxide as a mixture of ionic and covalent characters. Further, charging of structurally non-equivalent surface vanadium and oxygen sites is found to increase with the corresponding coordination number. Large differences in charging between surface and bulk vanadium atoms are found. In addition, the strong interaction between neighboring vanadium ions are observed.

  4. Low dose transdermal estradiol induces breast density and heterogeneity changes comparable to those of raloxifene

    DEFF Research Database (Denmark)

    Nielsen, Mads; Raundahl, Jakob; Pettersen, Paola

    2009-01-01

    Objective: To investigate whether transdermal low dose estradiol treatment induces changes in mammographic density or heterogeneity compared to raloxifene. Secondarily, if these changes relate to changes in bone formation/resorption markers, and if these findings indicate elevation of breast canc...

  5. Estimating the amount and distribution of radon flux density from the soil surface in China

    International Nuclear Information System (INIS)

    Zhuo Weihai; Guo Qiuju; Chen Bo; Cheng Guan

    2008-01-01

    Based on an idealized model, both the annual and the seasonal radon ( 222 Rn) flux densities from the soil surface at 1099 sites in China were estimated by linking a database of soil 226 Ra content and a global ecosystems database. Digital maps of the 222 Rn flux density in China were constructed in a spatial resolution of 25 km x 25 km by interpolation among the estimated data. An area-weighted annual average 222 Rn flux density from the soil surface across China was estimated to be 29.7 ± 9.4 mBq m -2 s -1 . Both regional and seasonal variations in the 222 Rn flux densities are significant in China. Annual average flux densities in the southeastern and northwestern China are generally higher than those in other regions of China, because of high soil 226 Ra content in the southeastern area and high soil aridity in the northwestern one. The seasonal average flux density is generally higher in summer/spring than winter, since relatively higher soil temperature and lower soil water saturation in summer/spring than other seasons are common in China

  6. Surface of Maximums of AR(2 Process Spectral Densities and its Application in Time Series Statistics

    Directory of Open Access Journals (Sweden)

    Alexander V. Ivanov

    2017-09-01

    Conclusions. The obtained formula of surface of maximums of noise spectral densities gives an opportunity to realize for which values of AR(2 process characteristic polynomial coefficients it is possible to look for greater rate of convergence to zero of the probabilities of large deviations of the considered estimates.

  7. Solubility of N2O in and density, viscosity, and surface tension of aqueous piperazine solutions

    NARCIS (Netherlands)

    Derks, P. W.; Hogendoorn, K. J.; Versteeg, G. F.

    2005-01-01

    The physical solubility of N2O in and the density and viscosity of aqueous piperazine solutions have been measured over a temperature range of (293.15 to 323.15) K for piperazine concentrations ranging from about (0.6 to 1.8) kmol·mr-3. Furthermore, the present study contains experimental surface

  8. Functional mapping of the pelvic floor and sphincter muscles from high-density surface EMG recordings.

    Science.gov (United States)

    Peng, Yun; He, Jinbao; Khavari, Rose; Boone, Timothy B; Zhang, Yingchun

    2016-11-01

    Knowledge of the innervation of pelvic floor and sphincter muscles is of great importance to understanding the pathophysiology of female pelvic floor dysfunctions. This report presents our high-density intravaginal and intrarectal electromyography (EMG) probes and a comprehensive innervation zone (IZ) imaging technique based on high-density EMG readings to characterize the IZ distribution. Both intravaginal and intrarectal probes are covered with a high-density surface electromyography electrode grid (8 × 8). Surface EMG signals were acquired in ten healthy women performing maximum voluntary contractions of their pelvic floor. EMG decomposition was performed to separate motor-unit action potentials (MUAPs) and then localize their IZs. High-density surface EMG signals were successfully acquired over the vaginal and rectal surfaces. The propagation patterns of muscle activity were clearly visualized for multiple muscle groups of the pelvic floor and anal sphincter. During each contraction, up to 218 and 456 repetitions of motor units were detected by the vaginal and rectal probes, respectively. MUAPs were separated with their IZs identified at various orientations and depths. The proposed probes are capable of providing a comprehensive mapping of IZs of the pelvic floor and sphincter muscles. They can be employed as diagnostic and preventative tools in clinical practices.

  9. Surface density: a new parameter in the fundamental metallicity relation of star-forming galaxies

    Science.gov (United States)

    Hashimoto, Tetsuya; Goto, Tomotsugu; Momose, Rieko

    2018-04-01

    Star-forming galaxies display a close relation among stellar mass, metallicity, and star formation rate (or molecular-gas mass). This is known as the fundamental metallicity relation (FMR) (or molecular-gas FMR), and it has a profound implication on models of galaxy evolution. However, there still remains a significant residual scatter around the FMR. We show here that a fourth parameter, the surface density of stellar mass, reduces the dispersion around the molecular-gas FMR. In a principal component analysis of 29 physical parameters of 41 338 star-forming galaxies, the surface density of stellar mass is found to be the fourth most important parameter. The new 4D fundamental relation forms a tighter hypersurface that reduces the metallicity dispersion to 50 per cent of that of the molecular-gas FMR. We suggest that future analyses and models of galaxy evolution should consider the FMR in a 4D space that includes surface density. The dilution time-scale of gas inflow and the star-formation efficiency could explain the observational dependence on surface density of stellar mass.

  10. Test data on electrical contacts at high surface velocities and high current densities for homopolar generators

    International Nuclear Information System (INIS)

    Brennan, M.; Tolk, K.M.; Weldon, W.F.; Rylander, H.G.; Woodson, H.H.

    1977-01-01

    Test data is presented for one grade of copper graphite brush material, Morganite CMlS, over a wide range of surface velocities, atmospheres, and current densities that are expected for fast discharge (<100 ms) homopolar generators. The brushes were run on a copper coated 7075-T6 aluminum disk at surface speeds up to 277 m/sec. One electroplated copper and three flame sprayed copper coatings were used during the tests. Significant differences in contact voltage drops and surface mechanical properties of the copper coatings were observed

  11. Influence of the Ion Treatment Regime on Defects Density and Surface Destruction of the Polycrystalline Glass

    Directory of Open Access Journals (Sweden)

    D. V. Duhopel'nikov

    2014-01-01

    Full Text Available The ion beam technology is used for finish treatment of large-scale optic parts to achieve highest precision and minimal surface roughness. The surface roughness increases during the ion treatment of polycrystalline materials in contrast to usual optic materials. This is caused, first, by polycrystalline structure of material and, second, by micro-defects appearing on its surface. The aim of the work is to investigate the influence of ion processing conditions on the amount of defects formed on the polycrystalline glass CO-115M.As an ion source, was used the anode layer accelerator with electromagnetically focusing ion beam and with excess charge compensation on the residual gas. The ion accelerator provided Gaussian ion current distribution on the treated sample surface. The accelerator had three operation conditions: 1 – Ud = 2 kV, Id = 110 mA; 2 – Ud = 3 kV, Id = 110 mA; 3 – Ud = 3,8 kV, Id = 50 mA (Ud – discharge voltage, Id – discharge current. Processing time was 30 min.For quantitative estimation of surface destruction degree the surface defects density was used which is equal to the ratio of total area of defects within the region under consideration to entire area. Defects area was calculated using the microphotography of treated surface.The investigations have shown that the defects occurred as microscopic chips in all operation conditions of treatment. The defects density distribution corresponds to ion current distribution on the sample surface. With increasing ion current power density a size of defects has grown and their amount has increased. With the constant power density an increasing acceleration voltage results in decreasing density of defects. It was shown that a process of appearing defects is of the threshold nature. For each accelerated voltage there is a power density at which defects do not appear. The work results may be useful to choose the ion beam processing operation conditions in manufacturing large

  12. Deposition of thin films and surface modification by pulsed high energy density plasma

    International Nuclear Information System (INIS)

    Yan Pengxun; Yang Size

    2002-01-01

    The use of pulsed high energy density plasma is a new low temperature plasma technology for material surface treatment and thin film deposition. The authors present detailed theoretical and experimental studies of the production mechanism and physical properties of the pulsed plasma. The basic physics of the pulsed plasma-material interaction has been investigated. Diagnostic measurements show that the pulsed plasma has a high electron temperature of 10-100 eV, density of 10 14 -10 16 cm -3 , translation velocity of ∼10 -7 cm/s and power density of ∼10 4 W/cm 2 . Its use in material surface treatment combines the effects of laser surface treatment, electron beam treatment, shock wave bombardment, ion implantation, sputtering deposition and chemical vapor deposition. The metastable phase and other kinds of compounds can be produced on low temperature substrates. For thin film deposition, a high deposition ratio and strong film to substrate adhesion can be achieved. The thin film deposition and material surface modification by the pulsed plasma and related physical mechanism have been investigated. Thin film c-BN, Ti(CN), TiN, DLC and AlN materials have been produced successfully on various substrates at room temperature. A wide interface layer exists between film and substrate, resulting in strong adhesion. Metal surface properties can be improved greatly by using this kind of treatment

  13. Estimation of Nanodiamond Surface Charge Density from Zeta Potential and Molecular Dynamics Simulations.

    Science.gov (United States)

    Ge, Zhenpeng; Wang, Yi

    2017-04-20

    Molecular dynamics simulations of nanoparticles (NPs) are increasingly used to study their interactions with various biological macromolecules. Such simulations generally require detailed knowledge of the surface composition of the NP under investigation. Even for some well-characterized nanoparticles, however, this knowledge is not always available. An example is nanodiamond, a nanoscale diamond particle with surface dominated by oxygen-containing functional groups. In this work, we explore using the harmonic restraint method developed by Venable et al., to estimate the surface charge density (σ) of nanodiamonds. Based on the Gouy-Chapman theory, we convert the experimentally determined zeta potential of a nanodiamond to an effective charge density (σ eff ), and then use the latter to estimate σ via molecular dynamics simulations. Through scanning a series of nanodiamond models, we show that the above method provides a straightforward protocol to determine the surface charge density of relatively large (> ∼100 nm) NPs. Overall, our results suggest that despite certain limitation, the above protocol can be readily employed to guide the model construction for MD simulations, which is particularly useful when only limited experimental information on the NP surface composition is available to a modeler.

  14. Surface tension and density of liquid In-Sn-Zn alloys

    Science.gov (United States)

    Pstruś, Janusz

    2013-01-01

    Using the dilatometric method, measurements of the density of liquid alloys of the ternary system In-Sn-Zn in four sections with a constant ratio Sn:In = 24:1, 3:1, 1:1, 1:3, for various Zn additions (5, 10, 14, 20, 3 5, 50 and 75 at.% Zn) were performed at the temperature ranges of 500-1150 K. Density decreases linearly for all compositions. The molar volume calculated from density data exhibits close to ideal dependence on composition. Measurements of the surface tension of liquid alloys have been conducted using the method of maximum pressure in the gas bubbles. There were observed linear dependences on temperature with a negative gradients dσ/dT. Generally, with two exceptions, there was observed the increase of surface tension with increasing content of zinc. Using the Butler's model, the surface tension isotherms were calculated for temperatures T = 673 and 1073 K. Calculations show that only for high temperatures and for low content of zinc (up to about 35 at.%), the modeling is in very good agreement with experiment. Using the mentioned model, the composition of the surface phase was defined at two temperatures T = 673 and 973 K. Regardless of the temperature and of the defined section, the composition of the bulk is very different in comparison with the composition of the surface.

  15. Highly collimated monoenergetic target-surface electron acceleration in near-critical-density plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Mao, J. Y. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100190 (China); Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, Kaiserslautern 67663 (Germany); Chen, L. M., E-mail: lmchen@iphy.ac.cn [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100190 (China); IFSA Collaborative Innovation Center, Shanghai Jiao Tong University, Shanghai 200240 (China); Huang, K.; Ma, Y.; Zhao, J. R.; Yan, W. C.; Ma, J. L.; Wei, Z. Y. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100190 (China); Li, D. Z. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Beijing 100190 (China); Institute of High Energy Physics, CAS, Beijing 100049 (China); Aeschlimann, M. [Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, Kaiserslautern 67663 (Germany); Zhang, J. [Laboratory for Laser Plasmas (Ministry of Education) and Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China)

    2015-03-30

    Optimized-quality monoenergetic target surface electron beams at MeV level with low normalized emittance (0.03π mm mrad) and high charge (30 pC) per shot have been obtained from 3 TW laser-solid interactions at a grazing incidence. The 2-Dimension particle-in-cell simulations suggest that electrons are wake-field accelerated in a large-scale, near-critical-density preplasma. It reveals that a bubble-like structure as an accelerating cavity appears in the near-critical-density plasma region and travels along the target surface. A bunch of electrons are pinched transversely and accelerated longitudinally by the wake field in the bubble. The outstanding normalized emittance and monochromaticity of such highly collimated surface electron beams could make it an ideal beam for fast ignition or may serve as an injector in traditional accelerators.

  16. Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study.

    Science.gov (United States)

    Sun, Tao; Wang, Yun; Zhang, Haimin; Liu, Porun; Zhao, Huijun

    2015-09-15

    Anatase TiO2 (001) surfaces have attracted great interest for photo-degradation of organic species recently due to their high reactivity. In this work, adsorption properties and oxidation mechanisms of oxalic acid on the anatase TiO2 (001) surface have been theoretically investigated using the first-principles density functional theory. Various possible adsorption configurations are considered by diversifying the connectivity of carboxylic groups with the surface. It is found that the adsorption of oxalic acid on the anatase (001) surface prefer the dissociative states. A novel double-bidentate configuration has been found due to the structural match between oxalic acid and the (001) surface. More charge is transferred from the adsorbed oxalic acid to the surface with the double-bidentate configuration when comparing with other adsorption structures. Thus, there is a positive correlation relationship between the transferred charge amount and the interfacial bond numbers when oxalic acid adsorbs on the anatase TiO2 (001) surface. The adsorption energies with dispersion corrections have demonstrated that the van der Waals interactions play an important role in the adsorption, especially when adsorbates are close to the surface. Copyright © 2015 Elsevier Inc. All rights reserved.

  17. Density-matrix simulation of small surface codes under current and projected experimental noise

    Science.gov (United States)

    O'Brien, T. E.; Tarasinski, B.; DiCarlo, L.

    2017-09-01

    We present a density-matrix simulation of the quantum memory and computing performance of the distance-3 logical qubit Surface-17, following a recently proposed quantum circuit and using experimental error parameters for transmon qubits in a planar circuit QED architecture. We use this simulation to optimize components of the QEC scheme (e.g., trading off stabilizer measurement infidelity for reduced cycle time) and to investigate the benefits of feedback harnessing the fundamental asymmetry of relaxation-dominated error in the constituent transmons. A lower-order approximate calculation extends these predictions to the distance-5 Surface-49. These results clearly indicate error rates below the fault-tolerance threshold of the surface code, and the potential for Surface-17 to perform beyond the break-even point of quantum memory. However, Surface-49 is required to surpass the break-even point of computation at state-of-the-art qubit relaxation times and readout speeds.

  18. Comparative safety assessment of surface versus submarine plutonium shipments

    International Nuclear Information System (INIS)

    Knepper, D.S.; Feltus, M.A.

    1993-01-01

    The recent shipment of plutonium from France to Japan aboard the freighter Akatsuki Maru touched off protests from environmental and antinuclear organizations. These protests arose from the fear of an accidental sinking of the vessel that would release its cargo to the sea, as well as the threat of a terrorist nation highjacking the ship for its cargo to produce atomic weapons. The sinking of a merchant ship is not uncommon, as illustrated by the famous losses of the tankers Amoco Cadiz and Exxon Valdez. The highjacking of a lightly armed freighter such as the Akatsuki Maru is possible and would not be unduly difficult for a well-equipped terrorist nation. The combined threats of weapons proliferation and environmental damage arising from the diversion or destruction of a sea vessel carrying plutonium will continue to abound as the reprocessing of spent nuclear fuel increases. An alternate method for the transportation with reduced risks of both diversion and destruction needs to be developed. The shipment aboard the Akatsuki Maru was originally proposed to be flown from France to Japan over the continental United States. This proposal was rejected by the Reagan administration in 1988. A third alternative to the current ideas of air transport and surface transport is subsurface transport. This research project investigates the transportation of plutonium by submarine and compares it to the current method of transportation by freighter. This analysis involves a study of the military threat to a submarine by a terrorist nation and comparable threat to a surface vessel. To study the nonmilitary aspects of plutonium shipping, a fault-tree evaluation is performed for transportation by submarine and compared with the current risk analysis performed for surface vessels

  19. A new experimental method for determining liquid density and surface tension

    Science.gov (United States)

    Chou, Kjo-Chih; Hu, Jian-Hong

    1991-02-01

    A summary concerning the measurement of liquid density relying on the Archimedes principle has been presented, based on which a new effective method with a specially designed bob for determining liquid density has been suggested. The application of this method to ethyl alcohol solution and liquid glycerol, as well as a theoretical error analysis, shows that this new method is significant, because not only can it simplify the procedure of measurement but it can also offer more precise results. Besides, this method can further provide surface tension or contact angle simultaneously. It is expected that this new method will find its application in hightemperature melts.

  20. Novel method for the simultaneous estimation of density and surface tension of liquids

    International Nuclear Information System (INIS)

    Thirunavukkarasu, G.; Srinivasan, G.J.

    2003-01-01

    The conventional Hare's apparatus generally used for the determination of density of liquids has been modified by replacing its vertical arms (glass tubes) with capillary tubes of 30 cm length and 0.072 cm diameter. When the columns of liquids are drawn through the capillary tubes with reduced pressure at the top of the liquid columns and kept at equilibrium with the atmospheric pressure acting on the liquid surface outside the capillary tubes, the downward pressure due to gravity of the liquid columns has to be coupled with the pressure arising due to the effect of surface tension of the liquids. A fresh expression for the density and surface tension of liquids has been arrived at while equating the pressure balancing system for the two individual liquid columns of the modified Hare's apparatus. The experimental results showed that the proposed method is precise and accurate in the simultaneous estimation of density and surface tension of liquids, with an error of less than 5%

  1. Comparing Visually Assessed BI-RADS Breast Density and Automated Volumetric Breast Density Software : A Cross-Sectional Study in a Breast Cancer Screening Setting

    NARCIS (Netherlands)

    van der Waal, Danielle; den Heeten, Gerard J.; Pijnappel, Ruud M.; Schuur, Klaas H.; Timmers, Johanna M. H.; Verbeek, Andre L. M.; Broeders, Mireille J. M.

    2015-01-01

    Introduction The objective of this study is to compare different methods for measuring breast density, both visual assessments and automated volumetric density, in a breast cancer screening setting. These measures could potentially be implemented in future screening programmes, in the context of

  2. Comparing Visually Assessed BI-RADS Breast Density and Automated Volumetric Breast Density Software: A Cross-Sectional Study in a Breast Cancer Screening Setting

    NARCIS (Netherlands)

    Waal, D. van der; Heeten, GJ. den; Pijnappel, R.M.; Schuur, K.H.; Timmers, J.M.; Verbeek, A.L.; Broeders, M.J.

    2015-01-01

    INTRODUCTION: The objective of this study is to compare different methods for measuring breast density, both visual assessments and automated volumetric density, in a breast cancer screening setting. These measures could potentially be implemented in future screening programmes, in the context of

  3. Comparing Visually Assessed BI-RADS Breast Density and Automated Volumetric Breast Density Software: A Cross-Sectional Study in a Breast Cancer Screening Setting

    NARCIS (Netherlands)

    van der Waal, Daniëlle; den Heeten, Gerard J.; Pijnappel, Ruud M.; Schuur, Klaas H.; Timmers, Johanna M. H.; Verbeek, André L. M.; Broeders, Mireille J. M.

    2015-01-01

    The objective of this study is to compare different methods for measuring breast density, both visual assessments and automated volumetric density, in a breast cancer screening setting. These measures could potentially be implemented in future screening programmes, in the context of personalised

  4. Comparison of the surface ion density of silica gel evaluated via spectral induced polarization versus acid-base titration

    Science.gov (United States)

    Hao, Na; Moysey, Stephen M. J.; Powell, Brian A.; Ntarlagiannis, Dimitrios

    2016-12-01

    Surface complexation models are widely used with batch adsorption experiments to characterize and predict surface geochemical processes in porous media. In contrast, the spectral induced polarization (SIP) method has recently been used to non-invasively monitor in situ subsurface chemical reactions in porous media, such as ion adsorption processes on mineral surfaces. Here we compare these tools for investigating surface site density changes during pH-dependent sodium adsorption on a silica gel. Continuous SIP measurements were conducted using a lab scale column packed with silica gel. A constant inflow of 0.05 M NaCl solution was introduced to the column while the influent pH was changed from 7.0 to 10.0 over the course of the experiment. The SIP measurements indicate that the pH change caused a 38.49 ± 0.30 μS cm- 1 increase in the imaginary conductivity of the silica gel. This increase is thought to result from deprotonation of silanol groups on the silica gel surface caused by the rise in pH, followed by sorption of Na+ cations. Fitting the SIP data using the mechanistic model of Leroy et al. (Leroyet al., 2008), which is based on the triple layer model of a mineral surface, we estimated an increase in the silica gel surface site density of 26.9 × 1016 sites m- 2. We independently used a potentiometric acid-base titration data for the silica gel to calibrate the triple layer model using the software FITEQL and observed a total increase in the surface site density for sodium sorption of 11.2 × 1016 sites m- 2, which is approximately 2.4 times smaller than the value estimated using the SIP model. By simulating the SIP response based on the calibrated surface complexation model, we found a moderate association between the measured and estimated imaginary conductivity (R2 = 0.65). These results suggest that the surface complexation model used here does not capture all mechanisms contributing to polarization of the silica gel captured by the SIP data.

  5. Molecular simulation insights on the in vacuo adsorption of amino acids on graphene oxide surfaces with varying surface oxygen densities

    Energy Technology Data Exchange (ETDEWEB)

    Rahmani, Farzin; Nouranian, Sasan, E-mail: sasan@olemiss.edu; Mahdavi, Mina [University of Mississippi, Department of Chemical Engineering (United States); Al-Ostaz, Ahmed [University of Mississippi, Department of Civil Engineering (United States)

    2016-11-15

    In this fundamental study, a series of molecular dynamics simulations were performed in vacuo to investigate the energetics and select geometries of 20 standard amino acids (AAs) on pristine graphene (PG) and graphene oxide (GO) surfaces as a function of graphene surface oxygen density. These interactions are of key interest to graphene/biomolecular systems. Our results indicate that aromatic AAs exhibit the strongest total interactions with the PG surfaces due to π-π stacking. Tryptophan (Trp) has the highest aromaticity due to its indole side chain and, hence, has the strongest interaction among all AAs (−16.66 kcal/mol). Aliphatic, polar, and charged AAs show various levels of affinity to the PG sheets depending on the strength of their side chain hydrophobic interactions. For example, arginine (Arg) with its guanidinium side chain exhibits the strongest interaction with the PG sheets (−13.81 kcal/mol) following aromatic AAs. Also, glycine (Gly; a polar AA) has the weakest interaction with the PG sheets (−7.29 kcal/mol). When oxygen-containing functional groups are added to the graphene sheets, the π-π stacking in aromatic AAs becomes disrupted and perfect parallelism of the aromatic rings is lost. Moreover, hydrogen bonding and/or electrostatic interactions become more pronounced. Charged AAs exhibit the strongest interactions with the GO surfaces. In general, the AA-GO interactions increase with increasing surface oxygen density, and the effect is more pronounced at higher O/C ratios. This study provides a quantitative measure of AA-graphene interactions for the design and tuning of biomolecular systems suitable for biosensing, drug delivery, and gene delivery applications.

  6. Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation

    International Nuclear Information System (INIS)

    Zhang Man-Hong

    2016-01-01

    By performing the electronic structure computation of a Si atom, we compare two iteration algorithms of Broyden electron density mixing in the literature. One was proposed by Johnson and implemented in the well-known VASP code. The other was given by Eyert. We solve the Kohn-Sham equation by using a conventional outward/inward integration of the differential equation and then connect two parts of solutions at the classical turning points, which is different from the method of the matrix eigenvalue solution as used in the VASP code. Compared to Johnson’s algorithm, the one proposed by Eyert needs fewer total iteration numbers. (paper)

  7. A Small Angle Neutron Scattering Study of Cylindrical nanoparticle with Controlled Surface Charge Density

    International Nuclear Information System (INIS)

    Kim, Tae-Hwan; Choi, Sung-Min; Kline, Steven R.

    2007-01-01

    Surfactant molecules in aqueous solution self assemble into various micellar structures such as sphere, rod, vesicle, and lamellar, above critical micelle concentration (CMC). Self-assembled surfactants systems, therefore, have been very popular as templates for preparing various nanostructured materials. Due to their dynamic nature, however, micellar structures are very susceptible to solution conditions such as temperature, concentration, pH and pressure, limiting their applications. In this study, we have developed rigid rod-like nanoparticles with controlled surface charge density by the free radical polymerization of cationic surfactants with polymerizable counterions, cetyltrimethylammonium 4- vinylbenzoate (CTVB), with varying concentration of sodium styrenesulfonate (NaSS). The structure and surface charge density of the nanoparticles were characterized by small angle neutron scattering (SANS) and zeta potential measurements

  8. Morphological features of the copper surface layer under sliding with high density electric current

    Energy Technology Data Exchange (ETDEWEB)

    Fadin, V. V., E-mail: fvv@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); Aleutdinova, M. I., E-mail: aleut@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); Seversk Technological Institute, Branch of State Autonomous Educational Institution of Higher Professional Education “National Research Nuclear University “MEPhI”, Seversk, 636036 (Russian Federation); Rubtsov, V. Ye., E-mail: rvy@ispms.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); National Research Tomsk Polytechnic University, Tomsk, 634050 (Russian Federation); Aleutdinova, V. A., E-mail: valery-aleut@yandex.ru [National Research St. Petersburg State Polytechnical University, St. Petersburg, 195251 (Russian Federation)

    2015-10-27

    Conductivity and wear intensity of copper under the influence of dry friction and electric current with contact density higher 100 A/cm{sup 2} are presented. It is shown that an increase in hardness and heat outflow from a friction zone leads to the reduction of wear intensity and current contact density increase corresponding to the beginning of catastrophic wear. Structural changes, such as the formation of FeO oxide and α-Fe particles in the copper surface layer, have also been found. It is observed that a worn surface is deformed according to a viscous liquid mechanism. Such singularity is explained in terms of appearance of high-excited atomic states in deforming micro-volumes near contact spots that lead to easy stress relaxation by local plastic shears in the vicinity of stress concentrators. In common this effect allows to achieve high wear resistance.

  9. Adhesion of oxide layer to metal-doped aluminum hydride surface: Density functional calculations

    Science.gov (United States)

    Takezawa, Tomoki; Itoi, Junichi; Kannan, Takashi

    2017-07-01

    The density functional theory (DFT) calculations were carried out to evaluate the adhesion energy of the oxide layer to the metal-doped surface of hydrogen storage material, aluminum hydride (alane, AlH3). The total energy calculations using slab model revealed that the surface doping of some metals to aluminum hydride weakens the adhesion strength of the oxide layer. The influence of titanium, iron, cobalt, and zirconium doping on adhesion strength were evaluated. Except for iron doping, the adhesion strength becomes weak by the doping.

  10. Modeling butadiene adsorption on oxidized graphene surface using density functional theory

    Science.gov (United States)

    Akimenko, Ju. Y.; Akimenko, S. S.; Gorbunov, V. A.

    2017-08-01

    In this paper, the process of chemisorption of cis-butadiene rubber on the surface of oxidized graphene was studied using the density functional theory. The polymer is interacting to a quinone group, an oxygen bridge, and an OH group which was differently located on the surface of the graphene sheet. Based on the calculated value of ΔG298, the possibility of spontaneous formation of the bond between butadiene rubber and these functional groups was estimated. The features of the temperature dependence of the change in free Gibbs energy for thermodynamically possible coupled systems are considered.

  11. Inversion of gravity and gravity gradiometry data for density contrast surfaces using Cauchy-type integrals

    DEFF Research Database (Denmark)

    Zhdanov, Michael; Cai, Hongzhu

    2014-01-01

    We introduce a new method of modeling and inversion of potential field data generated by a density contrast surface. Our method is based on 3D Cauchy-type integral representation of the potential fields. Traditionally, potential fields are calculated using volume integrals of the domains occupied...... by anomalous masses subdivided into prismatic cells. This discretization is computationally expensive, especially in a 3D case. The Cauchy-type integral technique makes it possible to represent the gravity field and its gradients as surface integrals. This is especially significant in the solution of problems...

  12. CO2 adsorption on the copper surfaces: van der Waals density functional and TPD studies

    Science.gov (United States)

    Muttaqien, Fahdzi; Hamamoto, Yuji; Hamada, Ikutaro; Inagaki, Kouji; Shiozawa, Yuichiro; Mukai, Kozo; Koitaya, Takanori; Yoshimoto, Shinya; Yoshinobu, Jun; Morikawa, Yoshitada

    2017-09-01

    We investigated the adsorption of CO2 on the flat, stepped, and kinked copper surfaces from density functional theory calculations as well as the temperature programmed desorption and X-ray photoelectron spectroscopy. Several exchange-correlation functionals have been considered to characterize CO2 adsorption on the copper surfaces. We used the van der Waals density functionals (vdW-DFs), i.e., the original vdW-DF (vdW-DF1), optB86b-vdW, and rev-vdW-DF2, as well as the Perdew-Burke-Ernzerhof (PBE) with dispersion correction (PBE-D2). We have found that vdW-DF1 and rev-vdW-DF2 functionals slightly underestimate the adsorption energy, while PBE-D2 and optB86b-vdW functionals give better agreement with the experimental estimation for CO2 on Cu(111). The calculated CO2 adsorption energies on the flat, stepped, and kinked Cu surfaces are 20-27 kJ/mol, which are compatible with the general notion of physisorbed species on solid surfaces. Our results provide a useful insight into appropriate vdW functionals for further investigation of related CO2 activation on Cu surfaces such as methanol synthesis and higher alcohol production.

  13. Nanodrop on a smooth solid surface with hidden roughness. Density functional theory considerations

    Science.gov (United States)

    Berim, Gersh O.; Ruckenstein, Eli

    2015-04-01

    A nanodrop of a test fluid placed on a smooth surface of a solid material of nonuniform density which covers a rough solid surface (hidden roughness) is examined, on the basis of the density functional theory (DFT), in the presence of an external perturbative force parallel to the surface. The contact angles which the drop profile makes with the surface at the leading edges of the drop are determined as functions of drop size and perturbative external force. A critical sticking force, defined as the largest value of the perturbative force for which the drop remains at equilibrium, is determined and its dependence on the size of the drop is explained on the basis of the shape of the interaction potential generated by the solid in vicinity of the leading edges of the drop. For even larger values of the perturbative force no drop-like solution of the Euler-Lagrange equation of the DFT was found. The upper bound of the inclination angle of a surface containing a macroscopic drop is estimated on the basis of results obtained for nanodrops and some experimental results are interpreted. The main conclusion is that the hidden roughness has a similar effect on the drop features as the traditionally considered physical and chemical roughnesses.

  14. Application of response surface methodology to optimize uranium biological leaching at high pulp density

    International Nuclear Information System (INIS)

    Fatemi, Faezeh; Arabieh, Masoud; Jahani, Samaneh

    2016-01-01

    The aim of the present study was to carry out uranium bioleaching via optimization of the leaching process using response surface methodology. For this purpose, the native Acidithiobacillus sp. was adapted to different pulp densities following optimization process carried out at a high pulp density. Response surface methodology based on Box-Behnken design was used to optimize the uranium bioleaching. The effects of six key parameters on the bioleaching efficiency were investigated. The process was modeled with mathematical equation, including not only first and second order terms, but also with probable interaction effects between each pair of factors.The results showed that the extraction efficiency of uranium dropped from 100% at pulp densities of 2.5, 5, 7.5 and 10% to 68% at 12.5% of pulp density. Using RSM, the optimum conditions for uranium bioleaching (12.5% (w/v)) were identified as pH = 1.96, temperature = 30.90 C, stirring speed = 158 rpm, 15.7% inoculum, FeSO 4 . 7H 2 O concentration at 13.83 g/L and (NH 4 ) 2 SO 4 concentration at 3.22 g/L which achieved 83% of uranium extraction efficiency. The results of uranium bioleaching experiment using optimized parameter showed 81% uranium extraction during 15 d. The obtained results reveal that using RSM is reliable and appropriate for optimization of parameters involved in the uranium bioleaching process.

  15. Application of response surface methodology to optimize uranium biological leaching at high pulp density

    Energy Technology Data Exchange (ETDEWEB)

    Fatemi, Faezeh; Arabieh, Masoud; Jahani, Samaneh [NSTRI, Tehran (Iran, Islamic Republic of). Nuclear Fuel Cycle Research School

    2016-08-01

    The aim of the present study was to carry out uranium bioleaching via optimization of the leaching process using response surface methodology. For this purpose, the native Acidithiobacillus sp. was adapted to different pulp densities following optimization process carried out at a high pulp density. Response surface methodology based on Box-Behnken design was used to optimize the uranium bioleaching. The effects of six key parameters on the bioleaching efficiency were investigated. The process was modeled with mathematical equation, including not only first and second order terms, but also with probable interaction effects between each pair of factors.The results showed that the extraction efficiency of uranium dropped from 100% at pulp densities of 2.5, 5, 7.5 and 10% to 68% at 12.5% of pulp density. Using RSM, the optimum conditions for uranium bioleaching (12.5% (w/v)) were identified as pH = 1.96, temperature = 30.90 C, stirring speed = 158 rpm, 15.7% inoculum, FeSO{sub 4} . 7H{sub 2}O concentration at 13.83 g/L and (NH{sub 4}){sub 2}SO{sub 4} concentration at 3.22 g/L which achieved 83% of uranium extraction efficiency. The results of uranium bioleaching experiment using optimized parameter showed 81% uranium extraction during 15 d. The obtained results reveal that using RSM is reliable and appropriate for optimization of parameters involved in the uranium bioleaching process.

  16. Radial Surface Density Profiles of Gas and Dust in the Debris Disk around 49 Ceti

    Energy Technology Data Exchange (ETDEWEB)

    Hughes, A. Meredith; Lieman-Sifry, Jesse; Flaherty, Kevin M.; Daley, Cail M. [Department of Astronomy, Van Vleck Observatory, Wesleyan University, 96 Foss Hill Drive, Middletown, CT 06459 (United States); Roberge, Aki [Exoplanets and Stellar Astrophysics Laboratory, NASA Goddard Space Flight Center, Code 667, Greenbelt, MD 20771 (United States); Kóspál, Ágnes; Moór, Attila; Ábrahám, Peter [Konkoly Observatory, Research Centre for Astronomy and Earth Sciences, Hungarian Academy of Sciences, P.O. Box 67, 1525 Budapest (Hungary); Kamp, Inga [Kapteyn Astronomical Institute, University of Groningen, Postbus 800, 9700 AV Groningen (Netherlands); Wilner, David J.; Andrews, Sean M. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, MS-51, Cambridge, MA 02138 (United States); Kastner, Joel H., E-mail: amhughes@astro.wesleyan.edu [Rochester Institute of Technology, 54 Lomb Memorial Drive, Rochester, NY 14623 (United States)

    2017-04-20

    We present ∼0.″4 resolution images of CO(3–2) and associated continuum emission from the gas-bearing debris disk around the nearby A star 49 Ceti, observed with the Atacama Large Millimeter/Submillimeter Array (ALMA). We analyze the ALMA visibilities in tandem with the broadband spectral energy distribution to measure the radial surface density profiles of dust and gas emission from the system. The dust surface density decreases with radius between ∼100 and 310 au, with a marginally significant enhancement of surface density at a radius of ∼110 au. The SED requires an inner disk of small grains in addition to the outer disk of larger grains resolved by ALMA. The gas disk exhibits a surface density profile that increases with radius, contrary to most previous spatially resolved observations of circumstellar gas disks. While ∼80% of the CO flux is well described by an axisymmetric power-law disk in Keplerian rotation about the central star, residuals at ∼20% of the peak flux exhibit a departure from axisymmetry suggestive of spiral arms or a warp in the gas disk. The radial extent of the gas disk (∼220 au) is smaller than that of the dust disk (∼300 au), consistent with recent observations of other gas-bearing debris disks. While there are so far only three broad debris disks with well characterized radial dust profiles at millimeter wavelengths, 49 Ceti’s disk shows a markedly different structure from two radially resolved gas-poor debris disks, implying that the physical processes generating and sculpting the gas and dust are fundamentally different.

  17. Flame Surface Density Measurements and Curvature Statistics for Turbulent Premixed Bunsen Flames

    OpenAIRE

    Capil, Tyler George

    2017-01-01

    In this work, turbulent premixed combustion was analyzed through CH (methylidyne) planar laser induced fluorescence (PLIF). Flame topography measurements in terms of flame surface density and curvature were calculated based on the flame front detected by the CH PLIF signal. The goal of this work was to investigate turbulent flames with extremely high turbulence intensity using a recently developed HiPilot burner (a Bunsen-type burner). The studies were first conducted on a series of piloted j...

  18. Improving energy conversion efficiency for triboelectric nanogenerator with capacitor structure by maximizing surface charge density.

    Science.gov (United States)

    He, Xianming; Guo, Hengyu; Yue, Xule; Gao, Jun; Xi, Yi; Hu, Chenguo

    2015-02-07

    Nanogenerators with capacitor structures based on piezoelectricity, pyroelectricity, triboelectricity and electrostatic induction have been extensively investigated. Although the electron flow on electrodes is well understood, the maximum efficiency-dependent structure design is not clearly known. In this paper, a clear understanding of triboelectric generators with capacitor structures is presented by the investigation of polydimethylsiloxane-based composite film nanogenerators, indicating that the generator, in fact, acts as both an energy storage and output device. Maximum energy storage and output depend on the maximum charge density on the dielectric polymer surface, which is determined by the capacitance of the device. The effective thickness of polydimethylsiloxane can be greatly reduced by mixing a suitable amount of conductive nanoparticles into the polymer, through which the charge density on the polymer surface can be greatly increased. This finding can be applied to all the triboelectric nanogenerators with capacitor structures, and it provides an important guide to the structural design for nanogenerators. It is demonstrated that graphite particles with sizes of 20-40 nm and 3.0% mass mixed into the polydimethylsiloxane can reduce 34.68% of the effective thickness of the dielectric film and increase the surface charges by 111.27% on the dielectric film. The output power density of the triboelectric nanogenerator with the composite polydimethylsiloxane film is 3.7 W m(-2), which is 2.6 times as much as that of the pure polydimethylsiloxane film.

  19. Advances in electric field and atomic surface derived properties from experimental electron densities.

    Science.gov (United States)

    Bouhmaida, Nouzha; Ghermani, Nour Eddine

    2008-07-14

    The present study is devoted to a general use of the Gauss law. This is applied to the atomic surfaces derived from the topological analysis of the electron density. The method proposed here is entirely numerical, robust and does not necessitate any specific parametrization of the atomic surfaces. We focus on two fundamental properties: the atomic charges and the electrostatic forces acting on atoms in molecules. Application is made on experimental electron densities modelized by the Hansen-Coppens model from which the electric field is derived for a heterogenic set of compounds: water molecule, NO(3) anion, bis-triazine molecule and MgO cluster. Charges and electrostatic forces are estimated by the atomic surface flux of the electric field and the Maxwell stress tensor, respectively. The charges obtained from the present method are in good agreement with those issued from the conventional volume integration. Both Feynman and Ehrenfest forces as well as the electrostatic potential at the nuclei (EPN) are here estimated from the experimental electron densities. The values found for the molecular compounds are presented and discussed in the scope of the mechanics of atomic interactions.

  20. A surface structural model for ferrihydrite I: Sites related to primary charge, molar mass, and mass density

    NARCIS (Netherlands)

    Hiemstra, T.; Riemsdijk, van W.H.

    2009-01-01

    A multisite surface complexation (MUSIC) model for ferrihydrite (Fh) has been developed. The surface structure and composition of Fh nanoparticles are described in relation to ion binding and surface charge development. The site densities of the various reactive surface groups, the molar mass, the

  1. Optically abrupt localized surface plasmon resonances in si nanowires by mitigation of carrier density gradients.

    Science.gov (United States)

    Chou, Li-Wei; Boyuk, Dmitriy S; Filler, Michael A

    2015-02-24

    Spatial control of carrier density is critical for engineering and exploring the interactions of localized surface plasmon resonances (LSPRs) in nanoscale semiconductors. Here, we couple in situ infrared spectral response measurements and discrete dipole approximation (DDA) calculations to show the impact of axially graded carrier density profiles on the optical properties of mid-infrared LSPRs supported by Si nanowires synthesized by the vapor-liquid-solid technique. The region immediately adjacent to each intentionally encoded resonator (i.e., doped segment) can exhibit residual carrier densities as high as 10(20) cm(-3), which strongly modifies both near- and far-field behavior. Lowering substrate temperature during the spacer segment growth reduces this residual carrier density and results in a spectral response that is indistinguishable from nanowires with ideal, atomically abrupt carrier density profiles. Our experiments have important implications for the control of near-field plasmonic phenomena in semiconductor nanowires, and demonstrate methods for determining and controlling axial dopant profile in these systems.

  2. Density, Viscosity and Surface Tension of Binary Mixtures of 1-Butyl-1-Methylpyrrolidinium Tricyanomethanide with Benzothiophene.

    Science.gov (United States)

    Domańska, Urszula; Królikowska, Marta; Walczak, Klaudia

    2014-01-01

    The effects of temperature and composition on the density and viscosity of pure benzothiophene and ionic liquid (IL), and those of the binary mixtures containing the IL 1-butyl-1-methylpyrrolidynium tricyanomethanide ([BMPYR][TCM] + benzothiophene), are reported at six temperatures (308.15, 318.15, 328.15, 338.15, 348.15 and 358.15) K and ambient pressure. The temperature dependences of the density and viscosity were represented by an empirical second-order polynomial and by the Vogel-Fucher-Tammann equation, respectively. The density and viscosity variations with compositions were described by polynomials. Excess molar volumes and viscosity deviations were calculated and correlated by Redlich-Kister polynomial expansions. The surface tensions of benzothiophene, pure IL and binary mixtures of ([BMPYR][TCM] + benzothiophene) were measured at atmospheric pressure at four temperatures (308.15, 318.15, 328.15 and 338.15) K. The surface tension deviations were calculated and correlated by a Redlich-Kister polynomial expansion. The temperature dependence of the interfacial tension was used to evaluate the surface entropy, the surface enthalpy, the critical temperature, the surface energy and the parachor for pure IL. These measurements have been provided to complete information of the influence of temperature and composition on physicochemical properties for the selected IL, which was chosen as a possible new entrainer in the separation of sulfur compounds from fuels. A qualitative analysis on these quantities in terms of molecular interactions is reported. The obtained results indicate that IL interactions with benzothiophene are strongly dependent on packing effects and hydrogen bonding of this IL with the polar solvent.

  3. Kinetic Control of Histidine-Tagged Protein Surface Density on Supported Lipid Bilayers

    Energy Technology Data Exchange (ETDEWEB)

    Nye, Jeffrey A. [Univ. of California, Berkeley, CA (United States); Groves, Jay T. [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2008-02-28

    Nickel-chelating lipids are general tools for anchoring polyhistidine-tagged proteins to supported lipid bilayers (SLBs), but controversy exists over the stability of the protein-lipid attachment. In this study, we show that chelator lipids are suitable anchors for building stable, biologically active surfaces but that a simple Langmuirian model is insufficient to describe their behavior. Desorption kinetics from chelator lipids are governed by the valency of surface binding: monovalently bound proteins desorb within minutes (t1/2 ≈ 6 min), whereas polyvalently bound species remain bound for hours (t1/2 ≈ 12 h). Evolution between surface states is slow, so equilibrium is unlikely to be reached on experimental timescales. However, by tuning incubation conditions, the populations of each species can be kinetically controlled, providing a wide range of protein densities on SLBs with a single concentration of chelator lipid. In conclusion, we propose guidelines for the assembly of SLB surfaces functionalized with specific protein densities and demonstrate their utility in the formation of hybrid immunological synapses.

  4. Poly(glycidyl ether)-Based Monolayers on Gold Surfaces: Control of Grafting Density and Chain Conformation by Grafting Procedure, Surface Anchor, and Molecular Weight.

    Science.gov (United States)

    Heinen, Silke; Weinhart, Marie

    2017-03-07

    For a meaningful correlation of surface coatings with their respective biological response reproducible coating procedures, well-defined surface coatings, and thorough surface characterization with respect to layer thickness and grafting density are indispensable. The same applies to polymeric monolayer coatings which are intended to be used for, e.g., fundamental studies on the volume phase transition of surface end-tethered thermoresponsive polymer chains. Planar gold surfaces are frequently used as model substrates, since they allow a variety of straightforward surface characterization methods. Herein we present reproducible grafting-to procedures performed with thermoresponsive poly(glycidyl ether) copolymers composed of glycidyl methyl ether (GME) and ethyl glycidyl ether (EGE). The copolymers feature different molecular weights (2 kDa, 9 kDa, 24 kDa) and are equipped with varying sulfur-containing anchor groups in order to achieve adjustable grafting densities on gold surfaces and hence control the tethered polymers' chain conformation. We determined "wet" and "dry" thicknesses of these coatings by QCM-D and ellipsometry measurements and deduced anchor distances and degrees of chain overlap of the polymer chains assembled on gold. Grafting under cloud point conditions allowed for higher degrees of chain overlap compared to grafting from a good solvent like ethanol, independent of the used sulfur-containing anchor group for polymers with low (2 kDa) and medium (9 kDa) molecular weights. By contrast, the achieved grafting densities and thus chain overlaps of surface-tethered polymers with high (24 kDa) molecular weights were identical for both grafting methods. Monolayers prepared from an ethanolic solution of poly(glycidyl ether)s equipped with sterically demanding disulfide-containing anchors revealed the lowest degrees of chain overlap. The ratio of the radius of gyration to the anchor distance (2 R g /l) of the latter coating was found to be lower than 1

  5. The effect of activation agent on surface morphology, density and porosity of palm shell and coconut shell activated carbon

    Science.gov (United States)

    Leman, A. M.; Zakaria, S.; Salleh, M. N. M.; Sunar, N. M.; Feriyanto, D.; Nazri, A. A.

    2017-09-01

    Activated carbon (AC) has one of the promising alternative technology for filtration and adsorption process. It inexpensive material because the sources is abundant especially in Malaysia. Main purpose of this project is to develop AC by chemical activation process to improve adsorption capacity by improving porosity of AC. AC developed via carbonization using designed burner at temperature of 650°C to 850 °C and activated by Potassium Hydroxide (KOH) in 12 hour and then dried at temperature of 300°C. Characterization and analysis is conducted by Scanning Electron Microscopy (SEM) for surface morphology analysis, Energy Dispersive Spectroscopy (EDS) for composition analysis, density and porosity analysis. Results shows that uneven surface has been observed both of AC and non-AC and also AC shows higher porosity as compared to non-AC materials. Density value of raw material has lower than AC up to 11.67% and 47.54% and porosity of raw material has higher than AC up to 31.45% and 45.69% for palm shell and coconut shell AC. It can be concluded that lower density represent higher porosity of material and higher porosity indicated higher adsorption capacity as well.

  6. Influence of non-thermal plasma forming gases on improvement of surface properties of low density polyethylene (LDPE)

    Energy Technology Data Exchange (ETDEWEB)

    Pandiyaraj, K. Navaneetha, E-mail: dr.knpr@gmail.com [Surface Engineering Laboratory, Department of Physics, Sri Shakthi Institute of Engineering and Technology, L and T by pass, Chinniyam Palayam (post), Coimbatore 641062 (India); Deshmukh, R.R. [Department of Physics, Institute of Chemical Technology, Matunga, Mumbai 400 019 (India); Ruzybayev, Inci; Shah, S. Ismat [Department of Physics and Astronomy, Department of Materials Science and Engineering, University of Delaware, 208 Dupont Hall, Newark, NJ (United States); Su, Pi-Guey [Department of Chemistry, Chinese Culture University, Taipei 111, Taiwan (China); Halleluyah, Jr. mercy; Halim, Ahmad Sukari [School of Medical Sciences, Health Campus Universiti Sains Malaysia, 16150 Kubang Kerian, Kelantan (Malaysia)

    2014-07-01

    Owing to the superior physico-chemical properties, the low density polyethylene (LDPE) has been widely used in the various industrial applications; especially in biomedical field for artificial organs, medical devices and disposable clinical apparatus. However, the poor anticoagulation property is one of the main drawbacks of the LDPE due to its poor surface properties. Therefore, in this paper we present the effect of plasma forming gases such as argon (Ar), oxygen (O{sub 2}), air and argon-oxygen (Ar + O{sub 2}) mixture on improvement of the surfaces properties of LDPE film using direct current (dc) excited glow discharge plasma. Contact angle with evaluation of surface energy, X-ray photo electron spectroscopy (XPS), atomic force microscopy (AFM) techniques were used to examine the change in surface properties such as hydrophilicity, chemical composition and surface topography, respectively. Furthermore, the hydrophobic recovery of the plasma treated LDPE was analyzed using ageing effect under different storage condition i.e. in air and water. The adhesive strength of the LDPE films was determined using T-peel test. In vitro tests were used to examine the blood compatibility of the surface modified LDPE films. It has been found that the hydrophilicity of the various plasma treated LDPE films was improved significantly due to the formation of oxygen containing polar groups such as OH, COO, C-O, C=O as confirmed by contact angle and XPS analysis. AFM revealed the changes in surface topography of plasma processed films. The gas mixture Ar + O{sub 2} plasma influenced the remarkable improvement on the surface properties of a LDPE film compared with other gaseous plasmas. These physiochemical changes induced by the plasma on the surface facilitate to improve the adhesive strength and blood compatibility.

  7. Methyl Butanoate Adsorption on MoS2 Surface: A Density Functional Theory Investigation

    Directory of Open Access Journals (Sweden)

    Prabowo Wahyu Aji Eko

    2018-01-01

    Full Text Available Methyl butanoate is one of the compound which is obtained from triglyceride molecule. It has hydrocarbon components and hence may produce hydrocarbon through hydrodeoxygenation (HDO or decarbonylation (DCO processes. The first step to uncover the underlying mechanism of HDO or DCO is to find the active site of methyl butanoate adsorption over the catalyst. This study attempts to investigate the active site of methyl butanoate adsorption on MoS2 surface. Stable bonding configuration for methyl butanoate adsorption on MoS2 is investigated by using density functional theory (DFT. This investigation consists of geometry optimisation and adsorption energy calculations. The stable configuration of methyl butanoate adsorption on MoS2 surface is found to be on top of Mo atom in Mo-edge surface.

  8. Qualitative assessment of bone density at the distal articulating surface of the third metacarpal in Thoroughbred racehorses with and without condylar fracture.

    Science.gov (United States)

    Loughridge, A B; Hess, A M; Parkin, T D; Kawcak, C E

    2017-03-01

    Changes in subchondral bone density, induced by the repetitive cyclical loading of exercise, may potentiate fatigue damage and the risk of fracture. To use computed tomography (CT) to characterise bone density patterns at the articular surface of the third metacarpal bone in racehorses with and without lateral condylar fractures. Case control METHODS: Computed tomographic images of the distal articulating surface of the third metacarpal bone were obtained from Thoroughbred racehorses subjected to euthanasia in the UK. Third metacarpal bones were divided into 3 groups based on lateral condyle status; fractured (FX, n = 42), nonfractured contralateral condyle (NFX, n = 42) and control condyles from horses subjected to euthanasia for reasons unrelated to the third metacarpal bone (control, n = 94). Colour CT images were generated whereby each colour represented a range of pixel values and thus a relative range of bone density. A density value was calculated qualitatively by estimating the percentage of each colour within a specific region. Subchondral bone density was assessed in 6 regions from dorsal to palmar and 1 mm medial and lateral to the centre of the lateral parasagittal groove in NFX and control condyles and 1 mm medial and lateral to the fracture in FX condyles. Bone density was significantly higher in the FX and NFX condyles compared with control condyles for all 6 regions. A significantly higher bone density was observed in FX condyles relative to NFX condyles in the lateral middle and lateral palmar regions. Fractured condyles had increased heterogeneity in density among the 6 regions of interest compared with control and NFX condyles. Adjacent to the fracture, a focal increase in bone density and increased heterogeneity of density were characteristic of limbs with lateral condylar fractures compared with control and NFX condyles. These differences may represent pathological changes in bone density that increase the risk for lateral condylar fractures in

  9. Comparative studies of density-functional approximations for light atoms in strong magnetic fields

    Science.gov (United States)

    Zhu, Wuming; Zhang, Liang; Trickey, S. B.

    2014-08-01

    For a wide range of magnetic fields, 0≤B≤2000 a.u., we present a systematic comparative study of the performance of different types of density-functional approximations in light atoms (2≤Z≤6). Local, generalized-gradient approximation (GGA; semilocal), and meta-GGA ground-state exchange-correlation (xc) functionals are compared on an equal footing with exact-exchange, Hartree-Fock (HF), and current-density-functional-theory (CDFT) approximations. Comparison also is made with published quantum Monte Carlo data. Though all approximations give qualitatively reasonable results, the exchange energies from local and GGA functionals are too negative for large B. Results from the Perdew-Burke-Ernzerhof ground-state GGA and Tao-Perdew-Staroverov-Scuseria (TPSS) ground-state meta-GGA functionals are very close. Because of confinement, self-interaction error in such functionals is more severe at large B than at B =0, hence self-interaction correction is crucial. Exact exchange combined with the TPSS correlation functional results in a self-interaction-free (xc) functional, from which we obtain atomic energies of comparable accuracy to those from correlated wave-function methods. Specifically for the B and C atoms, we provide beyond-HF energies in a wide range of B fields. Fully self-consistent CDFT calculations were done with the Vignale-Rasolt-Geldart (VRG) functional in conjunction with the PW92 xc functional. Current effects turn out to be small, and the vorticity variable in the VRG functional diverges in some low-density regions. This part of the study suggests that nonlocal, self-interaction-free functionals may be better than local approximations as a starting point for CDFT functional construction and that some basic variable other than the vorticity could be helpful in making CDFT calculations practical.

  10. Comparative evaluation of PSA-Density, percent free PSA and total PSA

    OpenAIRE

    Ströbel, Greta

    2010-01-01

    BACKGROUND The objective of this study was to evaluate the prostate specific antigen (PSA) density (PSAD) (the quotient of PSA and prostate volume) compared with the percent free PSA (%fPSA) and total PSA (tPSA) in different total PSA (tPSA) ranges from 2 ng/mL to 20 ng/mL. Possible cut-off levels depending on the tPSA should be established. METHODS In total, 1809 men with no pretreatment of the prostate were enrolled between 1996 and 2004. Total and free PSA were measured with t...

  11. Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study

    International Nuclear Information System (INIS)

    Tachikawa, Hiroto

    2017-01-01

    Highlights: • The reaction pathway of the hydrogen addition to graphene surface was determined by the DFT method. • Binding energies of atomic hydrogen to graphene surface were determined. • Absorption spectrum of hydrogenated graphene was theoretically predicted. • Hyperfine coupling constant of hydrogenated graphene was theoretically predicted. - Abstract: Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4–37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2–7.0 kcal/mol at the CAM-B3LYP/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8–28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results.

  12. Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Tachikawa, Hiroto, E-mail: hiroto@eng.hokudai.ac.jp

    2017-02-28

    Highlights: • The reaction pathway of the hydrogen addition to graphene surface was determined by the DFT method. • Binding energies of atomic hydrogen to graphene surface were determined. • Absorption spectrum of hydrogenated graphene was theoretically predicted. • Hyperfine coupling constant of hydrogenated graphene was theoretically predicted. - Abstract: Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4–37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2–7.0 kcal/mol at the CAM-B3LYP/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8–28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results.

  13. Multiple charge density wave states at the surface of TbT e3

    Science.gov (United States)

    Fu, Ling; Kraft, Aaron M.; Sharma, Bishnu; Singh, Manoj; Walmsley, Philip; Fisher, Ian R.; Boyer, Michael C.

    2016-11-01

    We studied TbT e3 using scanning tunneling microscopy (STM) in the temperature range of 298-355 K. Our measurements detect a unidirectional charge density wave (CDW) state in the surface Te layer with a wave vector consistent with that of the bulk qCDW=0.30 ±0.01 c* . However, unlike previous STM measurements, and differing from measurements probing the bulk, we detect two perpendicular orientations for the unidirectional CDW with no directional preference for the in-plane crystal axes (a or c axis) and no noticeable difference in wave vector magnitude. In addition, we find regions in which the bidirectional CDW states coexist. We propose that observation of two unidirectional CDW states indicates a decoupling of the surface Te layer from the rare-earth block layer below, and that strain variations in the Te surface layer drive the local CDW direction to the specific unidirectional or, in rare occurrences, bidirectional CDW orders observed. This indicates that similar driving mechanisms for CDW formation in the bulk, where anisotropic lattice strain energy is important, are at play at the surface. Furthermore, the wave vectors for the bidirectional order we observe differ from those theoretically predicted for checkerboard order competing with stripe order in a Fermi-surface nesting scenario, suggesting that factors beyond Fermi-surface nesting drive CDW order in TbT e3 . Finally, our temperature-dependent measurements provide evidence for localized CDW formation above the bulk transition temperature TCDW.

  14. Near Surface Stoichiometry in UO2: A Density Functional Theory Study

    Directory of Open Access Journals (Sweden)

    Jianguo Yu

    2015-01-01

    Full Text Available The mechanisms of oxygen stoichiometry variation in UO2 at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO2 near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110 surface relaxation and stoichiometry in UO2 have been studied with density functional theory (DFT calculations. On the basis of the point-defect model (PDM, a general expression for the near surface stoichiometric variation is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO2. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300 K with a depth around 3 nm to near-stoichiometric at 1000 K and hypostoichiometric at 2000 K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO2 prefers to be hypostoichiometric, although the surface is near-stoichiometric.

  15. Density functional theory formulation for fluid adsorption on correlated random surfaces

    Science.gov (United States)

    Aslyamov, Timur; Khlyupin, Aleksey

    2017-10-01

    We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surfaces of solid media which is essential for the description of thermodynamic properties of confined fluids. The major difference of our theoretical approach from the existing ones is a stochastic model of solid surfaces which takes into account the correlation properties of geometry. The main building blocks are effective fluid-solid potentials developed in the work of Khlyupin and Aslyamov [J. Stat. Phys. 167, 1519 (2017)] and geometry-based modification of the Helmholtz free energy for Lennard-Jones fluids. The efficiency of RSDFT is demonstrated in the calculation of argon and nitrogen low temperature adsorption on real heterogeneous surfaces (BP280 carbon black). These results are in good agreement with experimental data published in the literature. Also several models of corrugated materials are developed in the framework of RSDFT. Numerical analysis demonstrates a strong influence of surface roughness characteristics on adsorption isotherms. Thus the developed formalism provides a connection between a rigorous description of the stochastic surface and confined fluid thermodynamics.

  16. Catalytic water dissociation by greigite Fe3S4 surfaces: density functional theory study

    Science.gov (United States)

    Roldan, A.; de Leeuw, N. H.

    2016-01-01

    The iron sulfide mineral greigite, Fe3S4, has shown promising capability as a hydrogenating catalyst, in particular in the reduction of carbon dioxide to produce small organic molecules under mild conditions. We employed density functional theory calculations to investigate the {001},{011} and {111} surfaces of this iron thiospinel material, as well as the production of hydrogen ad-atoms from the dissociation of water molecules on the surfaces. We systematically analysed the adsorption geometries and the electronic structure of both bare and hydroxylated surfaces. The sulfide surfaces presented a higher flexibility than the isomorphic oxide magnetite, Fe3O4, allowing perpendicular movement of the cations above or below the top atomic sulfur layer. We considered both molecular and dissociative water adsorption processes, and have shown that molecular adsorption is the predominant state on these surfaces from both a thermodynamic and kinetic point of view. We considered a second molecule of water which stabilizes the system mainly by H-bonds, although the dissociation process remains thermodynamically unfavourable. We noted, however, synergistic adsorption effects on the Fe3S4{001} owing to the presence of hydroxyl groups. We concluded that, in contrast to Fe3O4, molecular adsorption of water is clearly preferred on greigite surfaces. PMID:27274698

  17. ADSORPTION OF ASSOCIATING FLUIDS AT ACTIVE SURFACES: A DENSITY FUNCTIONAL THEORY

    Directory of Open Access Journals (Sweden)

    S.Tripathi

    2003-01-01

    Full Text Available We present a density functional theory (DFT to describe adsorption in systems where molecules of associating fluids can bond (or associate with discrete, localized functional groups attached to the surfaces, in addition to other fluid molecules. For such systems as water adsorbing on activated carbon, silica, clay minerals etc. this is a realistic model to account for surface heterogeneity rather than using a continuous smeared surface-fluid potential employed in most of the theoretical works on adsorption on heterogeneous surfaces. Association is modelled within the framework of first order thermodynamic perturbation theory (TPT1. The new theory accurately predicts the distribution of bonded and non-bonded species and adsorption behavior under various conditions of bulk pressure, surface-fluid and fluid-fluid association strengths. Competition between the surface-fluid and fluid-fluid association is analyzed for fluids with multiple association sites and its impact on adsorption is discussed. The theory, supported by simulations demonstrates that the extent and the nature of adsorption (e.g. monolayer vary with the number of association sites on the fluid molecules.

  18. Origin of synergistic effect over Ni-based bimetallic surfaces: A density functional theory study

    Science.gov (United States)

    Fan, Chen; Zhu, Yi-An; Xu, Yue; Zhou, Yan; Zhou, Xing-Gui; Chen, De

    2012-07-01

    Density functional theory calculations have been conducted to explore the physical origin of the synergistic effect over Ni-based surface alloys using methane dissociation as a probe reaction. Some late transition metal atoms (M = Cu, Ru, Rh, Pd, Ag, Pt, and Au) are substituted for surface Ni atoms to examine the variation in electronic structure and adsorption property of Ni(111). Two types of threefold hollow sites, namely, the Ni2M and Ni3 sites, are taken into account. The calculated results indicate that the variation in the CHx adsorption energy at the Ni2M and Ni3 sites is dominated by the ensemble and ligand effect, respectively, and the other factors such as surface and adsorbate distortion and electrostatic interaction affect the catalytic properties of the bimetallic surfaces to a smaller extent. Both the Brønsted-Evans-Polanyi relationship and the scaling correlation hold true on the Ni-based bimetallic surfaces. With the combination of these two linear energy relations, the corrected binding energy of atomic C is found to be a good descriptor for representing the catalytic activity of the alloyed surfaces. Considering the compromise between the catalytic activity and catalyst stability, we suggest that the Rh/Ni catalyst is a good candidate for methane dissociation.

  19. Ceres' deformational surface features compared to other planetary bodies.

    Science.gov (United States)

    von der Gathen, Isabel; Jaumann, Ralf; Krohn, Katrin; Buczkowski, Debra L.; Elgner, Stephan; Kersten, Elke; Matz, Klaus-Dieter; Nass, Andrea; Otto, Katharina; Preusker, Frank; Roatsch, Thomas; Schröder, Stefanus E.; Schulzeck, Franziska; Stephan, Katrin; Wagner, Roland; De Sanctis, Maria C.; Schenk, Paul; Scully, Jennifer E. C.; Williams, Dave A.; Raymond, Carol A.

    2016-04-01

    On March 2015, NASA's Dawn spacecraft arrived at the dwarf planet Ceres and has been providing images of its surface. Based on High Altitude Mapping Orbiter (HAMO) clear filter images (140 m/px res.), a Survey mosaic (~400 m/px) and a series of Low Altitude Mapping Orbiter (LAMO) clear filter images (35 m/px) of the Dawn mission [1], deformational features are identified on the surface of Ceres. In order to further our knowledge about the nature and origin of these features, we start a comparative analysis of similar features on different planetary bodies, like Enceladus, Ganymede and the Moon, based on images provided by the Cassini, Galileo and Lunar Orbiter mission. This study focuses on the small scale fractures, mostly located on Ceres' crater floors, in comparison with crater fractures on the planetary bodies named above. The fractures were analyzed concerning the morphology and shape, the distribution, orientation and possible building mechanisms. On Ceres, two different groups of fractures are distinct. The first one includes fractures, normally arranged in subparallel pattern, which are usually located on crater floors, but also on crater rims. Their sense of direction is relatively uniform but in some cases they get deformed by shearing. The second group consists of joint systems, which spread out of one single location, sometimes arranged concentric to the crater rim. They were likely formed by cooling-melting processes linked to the impact process or up doming material. Fractures located on crater floors are also common on the icy satellite Enceladus [3]. While Enceladus' fractures don't seem to have a lot in common compared to those on Ceres, we assume that similar fracture patterns and therefore similar building mechanism can be found e.g. on Ganymede and especially on the Moon [2]. Further work will include the comparison of the fractures with additional planetary bodies and the trial to explain why fracturing e.g. on Enceladus differs from that on

  20. Surface flux density distribution characteristics of bulk high-T c superconductor in external magnetic field

    International Nuclear Information System (INIS)

    Nishikawa, H.; Torii, S.; Yuasa, K.

    2005-01-01

    This paper describes the measured results of the two-dimensional flux density distribution of a YBCO bulk under applied AC magnetic fields with various frequency. Melt-processed oxide superconductors have been developed in order to obtain strong pinning forces. Various electric mechanical systems or magnetic levitation systems use those superconductors. The major problem is that cracks occur because the bulk superconductors are brittle. The bulk may break in magnetizing process after cracks make superconducting state instable. The trapped flux density and the permanent current characteristics of bulk superconductors have been analyzed, so as to examine the magnetizing processes or superconducting states of the bulk. In those studies, the two-dimensional surface flux density distributions of the bulk in static fields are discussed. On the other hand, the distributions in dynamic fields are little discussed. We attempted to examine the states of the bulk in the dynamic fields, and made a unique experimental device which has movable sensors synchronized with AC applied fields. As a result, the two-dimensional distributions in the dynamic fields are acquired by recombining the one-dimensional distributions. The dynamic states of the flux of the bulk and the influences of directions of cracks are observed from the distributions. In addition, a new method for measuring two-dimensional flux density distribution under dynamic magnetic fields is suggested

  1. Charge-density waves studied at the surface and at the atomic scale in NbSe3

    International Nuclear Information System (INIS)

    Brun, Christophe; Wang, Zhao-Zhong; Monceau, Pierre; Brazovskii, Serguei

    2012-01-01

    We have studied by scanning tunneling microscopy (STM) the two charge-density wave (CDW) transitions in NbSe 3 on in situ cleaved (b,c) plane. We could identify the three types of chains existing inside a single unit cell as well as characterize how both CDWs are distributed on these elementary chains. We also followed between 5 and 140 K the temperature dependence of first-order CDW satellite spots, obtained from the Fourier transform of the STM images, to extract the surface critical temperatures (T s ). Whereas the high-temperature CDW appears to have comparable critical temperature to the bulk one, the low-T CDW transition occurs at T 2s =70–75K, more than 15 K above the bulk T 2b =59K while at exactly the same wave number. A reasonable mechanism for such an unusually high surface enhancement is a softening of transverse phonon modes involved in the CDW formation.

  2. Radiographic Bone Density around Dental Implants with Surface Modification by Laser Ablation followed by Hydroxyapatite Coating: A Study in Rabbit Tibiae

    DEFF Research Database (Denmark)

    Cazelato, Tiago; Spin-Neto, Rubens; Morais, J

    Surface chemistry seems to affect peri-implant bone healing, increasing bone-to-implant contact and biological andmechanical properties. The present study aim to assess the radiographic bone density around implants with different surface treatment, comparing a surface treated by laser ablation...... followed by hydroxyapatite coating with a surface that was oxide-blasted followed by acid etching. On this study twenty-four rabbits received two implants in each tibia, an oxide-blasted + acid-etched (ATS) and a hydroxyapatite-coated (HAP) implant. Radiographs of the implants were recorded after 4, 8......, and 12 weeks of healing (8 animals in each healing period), and bone density was assessed in regions of interest (ROI) in cortical and cancellous bone adjacent to the implant using the shade of grey in the bone ROIs compared to a reference ROI in each image (a ratio was calculated: bone ROI/reference ROI...

  3. Periodic density functional theory calculations of bulk and the (010 surface of goethite

    Directory of Open Access Journals (Sweden)

    Sparks Donald L

    2008-05-01

    Full Text Available Abstract Background Goethite is a common and reactive mineral in the environment. The transport of contaminants and anaerobic respiration of microbes are significantly affected by adsorption and reduction reactions involving goethite. An understanding of the mineral-water interface of goethite is critical for determining the molecular-scale mechanisms of adsorption and reduction reactions. In this study, periodic density functional theory (DFT calculations were performed on the mineral goethite and its (010 surface, using the Vienna Ab Initio Simulation Package (VASP. Results Calculations of the bulk mineral structure accurately reproduced the observed crystal structure and vibrational frequencies, suggesting that this computational methodology was suitable for modeling the goethite-water interface. Energy-minimized structures of bare, hydrated (one H2O layer and solvated (three H2O layers (010 surfaces were calculated for 1 × 1 and 3 × 3 unit cell slabs. A good correlation between the calculated and observed vibrational frequencies was found for the 1 × 1 solvated surface. However, differences between the 1 × 1 and 3 × 3 slab calculations indicated that larger models may be necessary to simulate the relaxation of water at the interface. Comparison of two hydrated surfaces with molecularly and dissociatively adsorbed H2O showed a significantly lower potential energy for the former. Conclusion Surface Fe-O and (FeO-H bond lengths are reported that may be useful in surface complexation models (SCM of the goethite (010 surface. These bond lengths were found to change significantly as a function of solvation (i.e., addition of two extra H2O layers above the surface, indicating that this parameter should be carefully considered in future SCM studies of metal oxide-water interfaces.

  4. Density functional theory study of chemical sensing on surfaces of single-layer MoS2 and graphene

    International Nuclear Information System (INIS)

    Mehmood, F.; Pachter, R.

    2014-01-01

    In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS 2 and graphene, considering the adsorption of the chemical compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, and 1,5-dicholoropentane. Physisorption of the adsorbates on free-standing surfaces was analyzed in detail for optimized material structures, considering various possible adsorption sites. Similar adsorption characteristics for the two surface types were demonstrated, where inclusion of a correction to the DFT functional for London dispersion was shown to be important to capture interactions at the interface of molecular adsorbate and surface. Charge transfer analyses for adsorbed free-standing surfaces generally demonstrated very small effects. However, charge transfer upon inclusion of the underlying SiO 2 substrate rationalized experimental observations for some of the adsorbates considered. A larger intrinsic response for the electron-donor triethylamine adsorbed on MoS 2 as compared to graphene was demonstrated, which may assist in devising chemical sensors for improved sensitivity

  5. Optimizing the surface density of polyethylene glycol chains by grafting from binary solvent mixtures

    Science.gov (United States)

    Arcot, Lokanathan; Ogaki, Ryosuke; Zhang, Shuai; Meyer, Rikke L.; Kingshott, Peter

    2015-06-01

    Polyethylene glycol (PEG) brushes are very effective at controlling non-specific deposition of biological material onto surfaces, which is of paramount importance to obtaining successful outcomes in biomaterials, tissue engineered scaffolds, biosensors, filtration membranes and drug delivery devices. We report on a simple 'grafting to' approach involving binary solvent mixtures that are chosen based on Hansen's solubility parameters to optimize the solubility of PEG thereby enabling control over the graft density. The PEG thiol-gold model system enabled a thorough characterization of PEG films formed, while studies on a PEG silane-silicon system examined the versatility to be applied to any substrate-head group system by choosing an appropriate solvent pair. The ability of PEG films to resist non-specific adsorption of proteins was quantitatively assessed by full serum exposure studies and the binary solvent strategy was found to produce PEG films with optimal graft density to efficiently resist protein adsorption.

  6. CGHScan: finding variable regions using high-density microarray comparative genomic hybridization data

    Directory of Open Access Journals (Sweden)

    Rajashekara Gireesh

    2006-04-01

    Full Text Available Abstract Background Comparative genomic hybridization can rapidly identify chromosomal regions that vary between organisms and tissues. This technique has been applied to detecting differences between normal and cancerous tissues in eukaryotes as well as genomic variability in microbial strains and species. The density of oligonucleotide probes available on current microarray platforms is particularly well-suited for comparisons of organisms with smaller genomes like bacteria and yeast where an entire genome can be assayed on a single microarray with high resolution. Available methods for analyzing these experiments typically confine analyses to data from pre-defined annotated genome features, such as entire genes. Many of these methods are ill suited for datasets with the number of measurements typical of high-density microarrays. Results We present an algorithm for analyzing microarray hybridization data to aid identification of regions that vary between an unsequenced genome and a sequenced reference genome. The program, CGHScan, uses an iterative random walk approach integrating multi-layered significance testing to detect these regions from comparative genomic hybridization data. The algorithm tolerates a high level of noise in measurements of individual probe intensities and is relatively insensitive to the choice of method for normalizing probe intensity values and identifying probes that differ between samples. When applied to comparative genomic hybridization data from a published experiment, CGHScan identified eight of nine known deletions in a Brucella ovis strain as compared to Brucella melitensis. The same result was obtained using two different normalization methods and two different scores to classify data for individual probes as representing conserved or variable genomic regions. The undetected region is a small (58 base pair deletion that is below the resolution of CGHScan given the array design employed in the study

  7. Covalent and density-controlled surface immobilization of E-cadherin for adhesion force spectroscopy.

    Directory of Open Access Journals (Sweden)

    Dagmar Fichtner

    Full Text Available E-cadherin is a key cell-cell adhesion molecule but the impact of receptor density and the precise contribution of individual cadherin ectodomains in promoting cell adhesion are only incompletely understood. Investigating these mechanisms would benefit from artificial adhesion substrates carrying different cadherin ectodomains at defined surface density. We therefore developed a quantitative E-cadherin surface immobilization protocol based on the SNAP-tag technique. Extracellular (EC fragments of E-cadherin fused to the SNAP-tag were covalently bound to self-assembled monolayers (SAM of thiols carrying benzylguanine (BG head groups. The adhesive functionality of the different E-cadherin surfaces was then assessed using cell spreading assays and single-cell (SCSF and single-molecule (SMSF force spectroscopy. We demonstrate that an E-cadherin construct containing only the first and second outmost EC domain (E1-2 is not sufficient for mediating cell adhesion and yields only low single cadherin-cadherin adhesion forces. In contrast, a construct containing all five EC domains (E1-5 efficiently promotes cell spreading and generates strong single cadherin and cell adhesion forces. By varying the concentration of BG head groups within the SAM we determined a lateral distance of 5-11 nm for optimal E-cadherin functionality. Integrating the results from SCMS and SMSF experiments furthermore demonstrated that the dissolution of E-cadherin adhesion contacts involves a sequential unbinding of individual cadherin receptors rather than the sudden rupture of larger cadherin receptor clusters. Our method of covalent, oriented and density-controlled E-cadherin immobilization thus provides a novel and versatile platform to study molecular mechanisms underlying cadherin-mediated cell adhesion under defined experimental conditions.

  8. Research of the Ion Current Density Influence on the Glass-Ceramics Surface Defects Forming under Ion-Beam Processing

    Directory of Open Access Journals (Sweden)

    V. G. Pozdnyakov

    2015-01-01

    Full Text Available Development of modern optics is primarily determined by manufacturing accuracy of the working surfaces of optical parts. Therefore, at the last stage of manufacturing optical parts the ion-beam treatment is applied. This method uses spraying the high-energy ions of heavy gases on the surface of a solid body. After an intense ion treatment there are microscopic defects, resembling chips, on the surface of polycrystalline glass. The aim of this work is to study distribution of the surface density of defects by sizes, depending on the density of ion current.Accelerator with an anode layer and a focused ion beam was used as an ion source. The accelerator worked on argon and created ion beam with Gaussian distribution of current density along the radius. The excess positive charge of the ion beam was compensated owing to ionization of residual gas. To eliminate the influence of slow ions with peripheral regions of the ion beam, the etching was performed through a circular aperture with a diameter of 40 mm.Surface treatment of the sample was carried out at the discharge voltage of 3800 V and current of 50 mA for 30 min. The maximum ion current density on the sample surface was 20.2 A/m2 and a power density was of 5.4·104 W/m2 .Distribution of defects by size was measured in three areas of the treated surface corresponding to different densities of ion current, namely: 20.2 A/m2 , 11.3A/m2 , and 3.4 A/m2 . Their number per area unit defines a density of defects.The results show that with increasing ion current density the density of defects on the surface of polycrystalline glass decreases. Thus a view of distribution function of defect density according to size is changed: density of small defects is reduced, and density of large ones increases. Also with increasing ion current density is observed an increase in the size of defects: a 6 times increase of the average size of defects results in 1.6 times increasing ion current density.These data will

  9. Selective Laser Sintering of PA2200: Effects of print parameters on density, accuracy, and surface roughness

    Energy Technology Data Exchange (ETDEWEB)

    Bajric, Sendin [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-06-12

    Additive manufacturing needs a broader selection of materials for part production. In order for the Los Alamos National Laboratory (LANL) to investigate new materials for selective laser sintering (SLS), this paper reviews research on the effect of print parameters on part density, accuracy, and surface roughness of polyamide 12 (PA12, PA2200). The literature review serves to enhance the understanding of how changing the laser powder, scan speed, etc. will affect the mechanical properties of a commercial powder. By doing so, this understanding will help the investigation of new materials for SLS.

  10. Energy density and energy flow of surface waves in a strongly magnetized graphene

    Science.gov (United States)

    Moradi, Afshin

    2018-01-01

    General expressions for the energy density and energy flow of plasmonic waves in a two-dimensional massless electron gas (as a simple model of graphene) are obtained by means of the linearized magneto-hydrodynamic model and classical electromagnetic theory when a strong external magnetic field perpendicular to the system is present. Also, analytical expressions for the energy velocity, wave polarization, wave impedance, transverse and longitudinal field strength functions, and attenuation length of surface magneto-plasmon-polariton waves are derived, and numerical results are prepared.

  11. Temperature-dependent conformational change of PNIPAM grafted chains at high surface density in water.

    Energy Technology Data Exchange (ETDEWEB)

    Satija, Sushil K. (National Institute of Standards and Technology, Gaithersburg, MD); Mendez, Sergio (University of New Mexico, Albuquerque, NM); Balamurugan, Sreelatha S. (University of New Mexico, Albuquerque, NM); Balamurugan, Subramanian (University of New Mexico, Albuquerque, NM); Kent, Michael Stuart; Yim, Hyun; Lopez, Gabriel P. (University of New Mexico, Albuquerque, NM)

    2003-07-01

    1500 {angstrom}. More recently, Balamurugan et al. used surface plasmon resonance (SPR) to probe conformational changes in a PNIPAM brush grafted onto a gold layer by atom transfer radical polymerization (ATRP). For a sample with a dry film thickness of 517 {angstrom}, the SPR measurements indicated a significant contraction (extension of the layer with increasing/decreasing) temperature through the transition. Quantification of the change in profile characteristics was not reported, but it was noted that the change in the SPR signal occurred over a much broader range of temperature (15-35 C) than is typical of the transition for free chains in bulk solution. No systematic study of detailed PNIPAM chain conformations has yet been reported as a function of the two critical brush parameters, the surface density and molecular weight. A recent theoretical analysis by Baulin and Halperin has identified the surface density as a critical parameter demarcating different regimes of behavior. This arises from the concentration dependence of the Flory {chi} parameter as obtained from a recent phase behavior study of free chains in solution. Little attention has been paid to the surface density in previous experimental studies of grafted PNIPAM chains. We have begun a systematic study of the temperature-dependent conformational changes of PNIPAM grafted chains in water as a function of surface density and molecular weight using neutron reflection (NR). In previous work, we investigated the conformational changes of PNIPAM chains tethered to silicon oxide using two methods. The first was the 'grafting from' method in which N-isopropylacrylamide monomers were polymerized from the silicon surface with a chain transfer, free-radical technique. In the second method, preformed PNIPAM chains with carboxylic acid end groups associated with terminal hydroxyl groups of a mixed self-assembling monolayer. Detailed concentration profiles of the PNIPAM brushes were determined in D

  12. Calculating the Maximum Density of the Surface Packing of Ions in Ionic Liquids

    Science.gov (United States)

    Kislenko, S. A.; Moroz, Yu. O.; Karu, K.; Ivaništšev, V. B.; Fedorov, M. V.

    2018-05-01

    The maximum density of monolayer packing on a graphene surface is calculated by means of molecular dynamics (MD) for ions of characteristic size and symmetry: 1-butyl-3-methylimidazolium [BMIM]+, tetrabutylammonium [TBA]+, tetrafluoroborate [BF4]-, dicyanamide [DCA]-, and bis(trifluoromethane) sulfonimide [TFSI]-. The characteristic orientations of ions in a closely packed monolayer are found. It is shown that the formation of a closely packed monolayer is possible for [DCA]- and [BF4]- anions only at surface charges that exceed the limit of the electrochemical stability of the corresponding ionic liquids. For the [TBA]+ cation, a monolayer structure can be observed at the charge of nearly 30 μC/cm2 attainable in electrochemical experiment.

  13. Mast Cell Density in Oral Lesions using Metachromatic Stains: A Comparative Study

    Directory of Open Access Journals (Sweden)

    Shilpa Chirappurath Natesan

    2017-10-01

    Full Text Available Introduction: Mast Cells (MCs are bone marrow derived granular cells, distributed throughout the body near blood vessels, nerves and subepithelial areas. MC granules stain by basic dyes but are most readily demonstrated by metachromatic dyes such as toluidine blue and azure A. Aim: This study focuses on evaluating and comparing the count of MCs by identification and staining of these cells by azure A with toluidine blue as a control, in normal oral mucosa and in various other oral pathologies. Materials and Methods: Five cases each of Normal Oral Mucosa (NOM, Inflammatory Fibrous Hyperplasia (IFH, Oral Pyogenic Granuloma (OPG, Oral Lichen Planus (OLP and Oral Squamous Cell Carcinoma (OSCC were stained with 1% toluidine blue and azure A. Results: Mean MC count was higher in all four lesions when compared to normal oral mucosa with both stains. OLP exhibited the maximum amount of mean MC count when compared to other pathologies under study. With all four lesions, toluidine blue exhibited higher number of MC density (count/high power field compared to azure A. Conclusion: Higher count of MCs was noticed in all four lesions indicating a possible role of MCs in their pathogenesis either directly or indirectly. Also, the number of degranulated MCs was more in OLP followed by OSCC, IFH and OPG.

  14. Comparative analyses of measured evapotranspiration for various land surfaces

    Science.gov (United States)

    Suat Irmak

    2016-01-01

    There is a significant lack of continuously measured ET data for multiple land surfaces in the same area to be able to make comparisons of water use rates of different agroecosystems. This research presentation will provide continuous evapotranspiration and other surface energy balance variables measured above multiple land use and management practices.

  15. Comparative Absorption and Emission Abundance Analyses of Nebulae: Ion Emission Densities for IC 418

    Science.gov (United States)

    Williams, Robert; Jenkins, Edward B.; Baldwin, Jack A.; Sharpee, Brian

    2003-02-01

    Recent analyses of nebular spectra have resulted in discrepant abundances from CNO forbidden and recombination lines. We consider independent methods of determining ion abundances for emission nebulae, comparing ion emission measures with column densities derived from resonance absorption lines viewed against the central star continuum. Separate analyses of the nebular emission lines and the stellar UV absorption lines yield independent abundances for ions, and their ratio can be expressed in terms of a parameter em, the ``emission density'' for each ion. Adequate data for this technique are still scarce, but separate analyses of spectra of the planetary nebula and central star of IC 418 do show discrepant abundances for several ions, especially Fe II. The discrepancies are probably due to the presence of absorbing gas that does not emit and/or to uncertain atomic data and excitation processes, and they demonstrate the importance of applying the technique of combining emission- and absorption-line data in deriving abundances for nebulae. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained from the STScI, which is operated by AURA, Inc., under NASA contract NAS 5-26555, and on observations made at CTIO/NOAO, which is operated by AURA, Inc., under cooperative agreement with the NSF.

  16. Adsorption of atomic nitrogen and oxygen on [Formula: see text] surface: a density functional theory study.

    Science.gov (United States)

    Breedon, M; Spencer, M J S; Yarovsky, I

    2009-04-08

    The adsorption of atomic nitrogen and oxygen on the ([Formula: see text]) crystal face of zinc oxide (ZnO) was studied. Binding energies, workfunction changes, vibrational frequencies, charge density differences and electron localization functions were calculated. It was elucidated that atomic oxygen binds more strongly than nitrogen, with the most stable [Formula: see text] structure exhibiting a binding energy of -2.47 eV, indicating chemisorption onto the surface. Surface reconstructions were observed for the most stable minima of both atomic species. Positive workfunction changes were calculated for both adsorbed oxygen and nitrogen if the adsorbate interacted with zinc atoms. Negative workfunction changes were calculated when the adsorbate interacted with both surface oxygen and zinc atoms. Interactions between the adsorbate and the surface zinc atoms resulted in ionic-type bonding, whereas interactions with oxygen atoms were more likely to result in the formation of covalent-type bonding. The positive workfunction changes correlate with an experimentally observed increase in resistance of ZnO conductometric sensor devices.

  17. Superhydrophilic-Superhydrophobic Patterned Surfaces as High-Density Cell Microarrays: Optimization of Reverse Transfection.

    Science.gov (United States)

    Ueda, Erica; Feng, Wenqian; Levkin, Pavel A

    2016-10-01

    High-density microarrays can screen thousands of genetic and chemical probes at once in a miniaturized and parallelized manner, and thus are a cost-effective alternative to microwell plates. Here, high-density cell microarrays are fabricated by creating superhydrophilic-superhydrophobic micropatterns in thin, nanoporous polymer substrates such that the superhydrophobic barriers confine both aqueous solutions and adherent cells within each superhydrophilic microspot. The superhydrophobic barriers confine and prevent the mixing of larger droplet volumes, and also control the spreading of droplets independent of the volume, minimizing the variability that arises due to different liquid and surface properties. Using a novel liposomal transfection reagent, ScreenFect A, the method of reverse cell transfection is optimized on the patterned substrates and several factors that affect transfection efficiency and cytotoxicity are identified. Higher levels of transfection are achieved on HOOC- versus NH 2 -functionalized superhydrophilic spots, as well as when gelatin and fibronectin are added to the transfection mixture, while minimizing the amount of transfection reagent improves cell viability. Almost no diffusion of the printed transfection mixtures to the neighboring microspots is detected. Thus, superhydrophilic-superhydrophobic patterned surfaces can be used as cell microarrays and for optimizing reverse cell transfection conditions before performing further cell screenings. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Clarification of the interaction between Au atoms and the anatase TiO2 (112) surface using density functional theory

    Science.gov (United States)

    Tada, Kohei; Koga, Hiroaki; Okumura, Mitsutaka; Tanaka, Shingo

    2018-04-01

    A model (112) surface slab of anatase TiO2 (112) was optimized, and the adsorption of Au atoms onto the (112) surface was investigated by first-principles calculations based on DFT (density functional theory) with the generalized gradient approximation (GGA). Furthermore, the results were compared with those of Au/anatase TiO2 (101) system. The (112) surface has a ridge and a groove (zig-zag structure). The Au atoms were strongly adsorbed in the grooves but became unstable as they climbed toward the ridges, and the promotion of electrons in the 5d orbitals to the 6s and 6p orbitals in the absorbed Au atom occurred. At the Au/anatase TiO2 interface, the Au-Ti4+ coordinate bond in the (112) system is stronger than that in the (101) system because the promotion of electrons is greater in the former interaction than the latter. The results suggest that Au/anatase TiO2 catalysts with a higher dispersion of Au nanoparticles could be prepared when the (112) surface is preferentially exposed.

  19. Comparing Visually Assessed BI-RADS Breast Density and Automated Volumetric Breast Density Software: A Cross-Sectional Study in a Breast Cancer Screening Setting.

    Directory of Open Access Journals (Sweden)

    Daniëlle van der Waal

    Full Text Available The objective of this study is to compare different methods for measuring breast density, both visual assessments and automated volumetric density, in a breast cancer screening setting. These measures could potentially be implemented in future screening programmes, in the context of personalised screening or screening evaluation.Digital mammographic exams (N = 992 of women participating in the Dutch breast cancer screening programme (age 50-75y in 2013 were included. Breast density was measured in three different ways: BI-RADS density (5th edition and with two commercially available automated software programs (Quantra and Volpara volumetric density. BI-RADS density (ordinal scale was assessed by three radiologists. Quantra (v1.3 and Volpara (v1.5.0 provide continuous estimates. Different comparison methods were used, including Bland-Altman plots and correlation coefficients (e.g., intraclass correlation coefficient [ICC].Based on the BI-RADS classification, 40.8% of the women had 'heterogeneously or extremely dense' breasts. The median volumetric percent density was 12.1% (IQR: 9.6-16.5 for Quantra, which was higher than the Volpara estimate (median 6.6%, IQR: 4.4-10.9. The mean difference between Quantra and Volpara was 5.19% (95% CI: 5.04-5.34 (ICC: 0.64. There was a clear increase in volumetric percent dense volume as BI-RADS density increased. The highest accuracy for predicting the presence of BI-RADS c+d (heterogeneously or extremely dense was observed with a cut-off value of 8.0% for Volpara and 13.8% for Quantra.Although there was no perfect agreement, there appeared to be a strong association between all three measures. Both volumetric density measures seem to be usable in breast cancer screening programmes, provided that the required data flow can be realized.

  20. Comparing Visually Assessed BI-RADS Breast Density and Automated Volumetric Breast Density Software: A Cross-Sectional Study in a Breast Cancer Screening Setting

    Science.gov (United States)

    van der Waal, Daniëlle; den Heeten, Gerard J.; Pijnappel, Ruud M.; Schuur, Klaas H.; Timmers, Johanna M. H.; Verbeek, André L. M.; Broeders, Mireille J. M.

    2015-01-01

    Introduction The objective of this study is to compare different methods for measuring breast density, both visual assessments and automated volumetric density, in a breast cancer screening setting. These measures could potentially be implemented in future screening programmes, in the context of personalised screening or screening evaluation. Materials and Methods Digital mammographic exams (N = 992) of women participating in the Dutch breast cancer screening programme (age 50–75y) in 2013 were included. Breast density was measured in three different ways: BI-RADS density (5th edition) and with two commercially available automated software programs (Quantra and Volpara volumetric density). BI-RADS density (ordinal scale) was assessed by three radiologists. Quantra (v1.3) and Volpara (v1.5.0) provide continuous estimates. Different comparison methods were used, including Bland-Altman plots and correlation coefficients (e.g., intraclass correlation coefficient [ICC]). Results Based on the BI-RADS classification, 40.8% of the women had ‘heterogeneously or extremely dense’ breasts. The median volumetric percent density was 12.1% (IQR: 9.6–16.5) for Quantra, which was higher than the Volpara estimate (median 6.6%, IQR: 4.4–10.9). The mean difference between Quantra and Volpara was 5.19% (95% CI: 5.04–5.34) (ICC: 0.64). There was a clear increase in volumetric percent dense volume as BI-RADS density increased. The highest accuracy for predicting the presence of BI-RADS c+d (heterogeneously or extremely dense) was observed with a cut-off value of 8.0% for Volpara and 13.8% for Quantra. Conclusion Although there was no perfect agreement, there appeared to be a strong association between all three measures. Both volumetric density measures seem to be usable in breast cancer screening programmes, provided that the required data flow can be realized. PMID:26335569

  1. Comparing Visually Assessed BI-RADS Breast Density and Automated Volumetric Breast Density Software: A Cross-Sectional Study in a Breast Cancer Screening Setting.

    Science.gov (United States)

    van der Waal, Daniëlle; den Heeten, Gerard J; Pijnappel, Ruud M; Schuur, Klaas H; Timmers, Johanna M H; Verbeek, André L M; Broeders, Mireille J M

    2015-01-01

    The objective of this study is to compare different methods for measuring breast density, both visual assessments and automated volumetric density, in a breast cancer screening setting. These measures could potentially be implemented in future screening programmes, in the context of personalised screening or screening evaluation. Digital mammographic exams (N = 992) of women participating in the Dutch breast cancer screening programme (age 50-75y) in 2013 were included. Breast density was measured in three different ways: BI-RADS density (5th edition) and with two commercially available automated software programs (Quantra and Volpara volumetric density). BI-RADS density (ordinal scale) was assessed by three radiologists. Quantra (v1.3) and Volpara (v1.5.0) provide continuous estimates. Different comparison methods were used, including Bland-Altman plots and correlation coefficients (e.g., intraclass correlation coefficient [ICC]). Based on the BI-RADS classification, 40.8% of the women had 'heterogeneously or extremely dense' breasts. The median volumetric percent density was 12.1% (IQR: 9.6-16.5) for Quantra, which was higher than the Volpara estimate (median 6.6%, IQR: 4.4-10.9). The mean difference between Quantra and Volpara was 5.19% (95% CI: 5.04-5.34) (ICC: 0.64). There was a clear increase in volumetric percent dense volume as BI-RADS density increased. The highest accuracy for predicting the presence of BI-RADS c+d (heterogeneously or extremely dense) was observed with a cut-off value of 8.0% for Volpara and 13.8% for Quantra. Although there was no perfect agreement, there appeared to be a strong association between all three measures. Both volumetric density measures seem to be usable in breast cancer screening programmes, provided that the required data flow can be realized.

  2. Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors

    KAUST Repository

    Ryno, Sean

    2016-05-16

    The polarizable environment surrounding charge carriers in organic semiconductors impacts the efficiency of the charge transport process. Here, we consider two representative organic semiconductors, tetracene and rubrene, and evaluate their polarization energies in the bulk and at the organic-vacuum interface using a polarizable force field that accounts for induced-dipole and quadrupole interactions. Though both oligoacenes pack in a herringbone motif, the tetraphenyl substituents on the tetracene backbone of rubrene alter greatly the nature of the packing. The resulting change in relative orientations of neighboring molecules is found to reduce the bulk polarization energy of holes in rubrene by some 0.3 eV when compared to tetracene. The consideration of model organic-vacuum interfaces highlights the significant variation in the electrostatic environment for a charge carrier at a surface although the net change in polarization energy is small; interestingly, the environment of a charge even just one layer removed from the surface can be viewed already as representative of the bulk. Overall, it is found that in these herringbone-type layered crystals the polarization energy has a much stronger dependence on the intralayer packing density than interlayer packing density.

  3. Comparing methods to estimate Reineke’s maximum size-density relationship species boundary line slope

    Science.gov (United States)

    Curtis L. VanderSchaaf; Harold E. Burkhart

    2010-01-01

    Maximum size-density relationships (MSDR) provide natural resource managers useful information about the relationship between tree density and average tree size. Obtaining a valid estimate of how maximum tree density changes as average tree size changes is necessary to accurately describe these relationships. This paper examines three methods to estimate the slope of...

  4. Toward accurate prediction of potential energy surfaces and the spectral density of hydrogen bonded systems

    International Nuclear Information System (INIS)

    Rekik, Najeh

    2014-01-01

    Despite the considerable progress made in quantum theory and computational methods, detailed descriptions of the potential energy surfaces of hydrogen-bonded systems have not yet been achieved. In addition, the hydrogen bond (H-bond) itself is still so poorly understood at the fundamental level that it remains unclear exactly what geometry constitutes a “real” H-bond. Therefore, in order to investigate features essential for hydrogen bonded complexes, a simple, efficient, and general method for calculating matrix elements of vibrational operators capable of describing the stretching modes and the H-bond bridges of hydrogen-bonded systems is proposed. The derived matrix elements are simple and computationally easy to evaluate, which makes the method suitable for vibrational studies of multiple-well potentials. The method is illustrated by obtaining potential energy surfaces for a number of two-dimensional systems with repulsive potentials chosen to be in Gaussian form for the stretching mode and of the Morse-type for the H-bond bridge dynamics. The forms of potential energy surfaces of weak and strong hydrogen bonds are analyzed by varying the asymmetry of the Gaussian potential. Moreover, the choice and applicability of the selected potential for the stretching mode and comparison with other potentials used in the area of hydrogen bond research are discussed. The approach for the determination of spectral density has been constructed in the framework of the linear response theory for which spectral density is obtained by Fourier transform of the autocorrelation function of the dipole moment operator of the fast mode. The approach involves anharmonic coupling between the high frequency stretching vibration (double well potential) and low-frequency donor-acceptor stretching mode (Morse potential) as well as the electrical anharmonicity of the dipole moment operator of the fast mode. A direct relaxation mechanism is incorporated through a time decaying exponential

  5. Distributions of the ion temperature, ion pressure, and electron density over the current sheet surface

    Energy Technology Data Exchange (ETDEWEB)

    Kyrie, N. P., E-mail: kyrie@fpl.gpi.ru; Markov, V. S., E-mail: natalya.kyrie@yandex.ru; Frank, A. G.; Vasilkov, D. G.; Voronova, E. V. [Russian Academy of Sciences, Prokhorov General Physics Institute (Russian Federation)

    2016-06-15

    The distributions of the ion temperature, ion pressure, and electron density over the width (the major transverse dimension) of the current sheet have been studied for the first time. The current sheets were formed in discharges in argon and helium in 2D and 3D magnetic configurations. It is found that the temperature of argon ions in both 2D and 3D magnetic configurations is almost uniform over the sheet width and that argon ions are accelerated by the Ampère force. In contrast, the distributions of the electron density and the temperature of helium ions are found to be substantially nonuniform. As a result, in the 2D magnetic configuration, the ion pressure gradient across the sheet width makes a significant contribution (comparable with the Ampère force) to the acceleration of helium ions, whereas in the 3D magnetic configuration, the Ampère force is counterbalanced by the pressure gradient.

  6. Comparative Visualization of Ensembles Using Ensemble Surface Slicing.

    Science.gov (United States)

    Alabi, Oluwafemi S; Wu, Xunlei; Harter, Jonathan M; Phadke, Madhura; Pinto, Lifford; Petersen, Hannah; Bass, Steffen; Keifer, Michael; Zhong, Sharon; Healey, Chris; Taylor, Russell M

    2012-01-22

    By definition, an ensemble is a set of surfaces or volumes derived from a series of simulations or experiments. Sometimes the series is run with different initial conditions for one parameter to determine parameter sensitivity. The understanding and identification of visual similarities and differences among the shapes of members of an ensemble is an acute and growing challenge for researchers across the physical sciences. More specifically, the task of gaining spatial understanding and identifying similarities and differences between multiple complex geometric data sets simultaneously has proved challenging. This paper proposes a comparison and visualization technique to support the visual study of parameter sensitivity. We present a novel single-image view and sampling technique which we call Ensemble Surface Slicing (ESS). ESS produces a single image that is useful for determining differences and similarities between surfaces simultaneously from several data sets. We demonstrate the usefulness of ESS on two real-world data sets from our collaborators.

  7. Density functional theory study of carbon dioxide electrochemical reduction on the Fe(100) surface.

    Science.gov (United States)

    Bernstein, Nicole J; Akhade, Sneha A; Janik, Michael J

    2014-07-21

    Carbon dioxide electroreduction offers the possibility of producing hydrocarbon fuels using energy from renewable sources. Herein, we use density functional theory to analyze the feasibility of CO2 electroreduction on a Fe(100) surface. Experimentally, iron is nonselective for hydrocarbon formation. A simplistic analysis of low-coverage reaction intermediate energies for the paths to produce CH4 and CH3OH from CO2 suggests Fe(100) could be more active than Cu(111), currently the only metallic catalyst to show selectivity towards hydrocarbon formation. We consider a series of impediments to CO2 electroreduction on Fe(100) including O*/OH* (* denotes surface bound species) blockage of active surface sites; competitive adsorption effects of H*, CO* and C*; and iron carbide formation. Our results indicate that under CO2 electroreduction conditions, Fe(100) is predicted to be covered in C* or CO* species, blocking any C-H bond formation. Further, bulk Fe is predicted to be unstable relative to FeCx formation at potentials relevant to CO2 electroreduction conditions.

  8. Comparing Aedes vigilax Eggshell Densities in Saltmarsh and Mangrove Systems with Implications for Management.

    Science.gov (United States)

    Dale, Pat; Knight, Jon; Griffin, Lachlan

    2014-12-12

    Aedes vigilax (Skuse), a nuisance and disease vector, is prolific in intertidal wetlands in Australia. Aedine mosquitoes oviposit directly onto substrate. The eggshells are relatively stable spatially and temporally, providing an estimate of mosquito larval production. The aims of the research were to compare, at a general level, oviposition in mangroves and saltmarshes, and to compare oviposition between different habitats within mangroves and saltmarshes. The results indicated that there were no significant differences between production in mangrove and saltmarsh overall. However, within each system there were significant differences between habitat classes, with mangrove hummocks being the most productive. All classes, except for fringing mangrove forests, produced sufficient densities of eggshells (>0.05/cc) to warrant concern. While mosquito production in mangroves is known, the significantly higher production rates in the mangrove hummock habitats had not been demonstrated. This warrants improved management strategies that both specifically target these parts of mangrove systems and, secondly, addresses the longer-term potential for mangrove hummock habitats developing in the future; such as, in response to sea level rise and mangrove encroachment into saltmarsh. A strategy to increase tidal flushing within the systems would improve water quality and mitigate adverse impacts while providing a source reduction outcome.

  9. Z-score comparability of bone mineral density reference databases for children.

    Science.gov (United States)

    Kocks, J; Ward, K; Mughal, Z; Moncayo, R; Adams, J; Högler, W

    2010-10-01

    The diversity of pediatric dual-energy x-ray absorptiometry (DXA) bone mineral density (BMD) reference databases raises questions as to whether they are interchangeable in their application. This study examined the comparability of BMD Z-scores generated from the largest available Hologic DXA databases, applied on BMD results of a large series of unselected pediatric patients. A total of 2027 BMD scans were extracted from Hologic QDR-4500A machines. Age- and sex-specific BMD Z-scores of children aged 8-17 yr, calculated from six Hologic databases, were compared for lumbar spine (LS) and total body (TB). The final dataset included 708 scans (307 of girls). BMD Z-scores calculated from the six databases were highly correlated but differed significantly (P Hologic databases, revealing a significant potential for misdiagnosis. Ideally, Z-scores should be calculated using model-, brand-, and software-specific reference curves for age, sex, and ethnic group. However, our results can be used to estimate converted values. There are other differences in children's bone mass, shape, strength, and body size that are not detected by DXA.

  10. Comparing brain networks of different size and connectivity density using graph theory.

    Directory of Open Access Journals (Sweden)

    Bernadette C M van Wijk

    Full Text Available Graph theory is a valuable framework to study the organization of functional and anatomical connections in the brain. Its use for comparing network topologies, however, is not without difficulties. Graph measures may be influenced by the number of nodes (N and the average degree (k of the network. The explicit form of that influence depends on the type of network topology, which is usually unknown for experimental data. Direct comparisons of graph measures between empirical networks with different N and/or k can therefore yield spurious results. We list benefits and pitfalls of various approaches that intend to overcome these difficulties. We discuss the initial graph definition of unweighted graphs via fixed thresholds, average degrees or edge densities, and the use of weighted graphs. For instance, choosing a threshold to fix N and k does eliminate size and density effects but may lead to modifications of the network by enforcing (ignoring non-significant (significant connections. Opposed to fixing N and k, graph measures are often normalized via random surrogates but, in fact, this may even increase the sensitivity to differences in N and k for the commonly used clustering coefficient and small-world index. To avoid such a bias we tried to estimate the N,k-dependence for empirical networks, which can serve to correct for size effects, if successful. We also add a number of methods used in social sciences that build on statistics of local network structures including exponential random graph models and motif counting. We show that none of the here-investigated methods allows for a reliable and fully unbiased comparison, but some perform better than others.

  11. A regional-scale, high resolution dynamical malaria model that accounts for population density, climate and surface hydrology.

    Science.gov (United States)

    Tompkins, Adrian M; Ermert, Volker

    2013-02-18

    The relative roles of climate variability and population related effects in malaria transmission could be better understood if regional-scale dynamical malaria models could account for these factors. A new dynamical community malaria model is introduced that accounts for the temperature and rainfall influences on the parasite and vector life cycles which are finely resolved in order to correctly represent the delay between the rains and the malaria season. The rainfall drives a simple but physically based representation of the surface hydrology. The model accounts for the population density in the calculation of daily biting rates. Model simulations of entomological inoculation rate and circumsporozoite protein rate compare well to data from field studies from a wide range of locations in West Africa that encompass both seasonal endemic and epidemic fringe areas. A focus on Bobo-Dioulasso shows the ability of the model to represent the differences in transmission rates between rural and peri-urban areas in addition to the seasonality of malaria. Fine spatial resolution regional integrations for Eastern Africa reproduce the malaria atlas project (MAP) spatial distribution of the parasite ratio, and integrations for West and Eastern Africa show that the model grossly reproduces the reduction in parasite ratio as a function of population density observed in a large number of field surveys, although it underestimates malaria prevalence at high densities probably due to the neglect of population migration. A new dynamical community malaria model is publicly available that accounts for climate and population density to simulate malaria transmission on a regional scale. The model structure facilitates future development to incorporate migration, immunity and interventions.

  12. Bone mineral density of girls with idiopathic scoliosis: a comparative study

    Directory of Open Access Journals (Sweden)

    Ameri E

    2012-11-01

    Full Text Available Background: Several studies have suggested higher incidence of osteoporosis in patients with idiopathic scoliosis in comparison with the normal population. The aim of this study was to assess the prevalence of low bone mass among adolescent girls with idiopathic scoliosis.Methods: In this cross-sectional study performed in shafa Hospital in Tehran, Iran during 2011-2012, we recruited fifty-seven 12- to-20-year old girls with idiopathic scoliosis and compared them with 100 age-matched healthy girls. The patients had no other diseases including neuromuscular disorders, congenital vertebral anomalies or a history of spinal surgery. Bone mineral densities (BMD of the hip and spine were evaluated and compared in all 157 participants using dual X-ray absorptiometry (DXA. Standard BMD (sBMD was also calculated at the lumbar spine. Results: Analysis of the data revealed that hip BMD was significantly (P=0.004 lower in patients with idiopathic scoliosis versus the controls. Moreover, BMD and sBMD of the Spine were also significantly lower in the patients (respectively, P=0.030 and P=0.030. Curve location had no effect on the values of hip BMD, spine BMD or spine sBMD (respectively, P=0.061 and P=0.274 and P=0.208.Finally, with more severe curves a lower bone mass was detected for sBMD and spine BMD (respectively, P=0.017 and P=0.016, but it was not significant for hip BMD (P=0.069.Conclusion: Adolescent girls with idiopathic scoliosis had lower bone mass compared with their healthy peers. The lower bone mass was correlated with the severity of the curve but not its location.

  13. Evaluation of surface charge density and surface potential by electrophoretic mobility for solid lipid nanoparticles and human brain-microvascular endothelial cells.

    Science.gov (United States)

    Kuo, Yung-Chih; Chen, I-Chun

    2007-09-27

    Electrophoretic mobility, zeta potential, surface charge density, and surface potential of cacao butter-based solid lipid nanoparticles (SLN) and human brain-microvascular endothelial cells (HBMEC) were analyzed in this study. Electrophoretic mobility and zeta potential were determined experimentally. Surface charge density and surface potential were evaluated theoretically via incorporation of ion condensation theory with the relationship between surface charge density and surface potential. The results revealed that the lower the pH value, the weaker the electrostatic properties of the negatively charged SLN and HBMEC. A higher content of cacao butter or a slower stirring rate yielded a larger SLN and stronger surface electricity. On the contrary, storage led to instability of SLN suspension and weaker electrical behavior because of hydrolysis of ionogenic groups on the particle surfaces. Also, high H+ concentration resulted in excess adsorption of H+ onto HBMEC, rendering charge reversal and cell death. The largest normalized discrepancy between surface potential and zeta potential occurred at pH = 7. For a fixed biocolloidal species, the discrepancy was nearly invariant at high pH value. However, the discrepancy followed the order of electrical intensity for HBMEC system at low pH value because mammalian cells were sensitive to H+. The present study provided a practical method to obtain surface charge properties by capillary electrophoresis.

  14. Molecular-scale model for the mass density of electrolyte solutions bound by clay surfaces: application to bentonites.

    Science.gov (United States)

    Gonçalvès, J; Rousseau-Gueutin, P

    2008-04-15

    A model to simulate the density of solutions adsorbed onto clay mineral surfaces is proposed. In this model, the alteration of the ionic distribution caused by the electric field associated with the surface charge of clay platelets is accounted for using an electrical triple-layer model with an overlapping diffuse layer. The combined effects of ion hydration and the electric field on the structure of water are introduced through their influence on the partial molar volume of water. This model, applied to Na-montmorillonite, simulates the distribution of the interplatelet solution density as a function of the distance to the mineral surface. High densities in the direct vicinity of the surface and slightly lower density (a few percent) than the normal density in the diffuse layer are obtained. These results show good consistency with the available data on bentonite and with the densities that can be inferred from molecular dynamics simulations. This model shows that the interplatelet distance plays an important role in the distribution of the mass density of the solution in the pore space of clay rocks.

  15. Fermi Surface Evolution Across Multiple Charge Density Wave Transitions in ErTe3

    Energy Technology Data Exchange (ETDEWEB)

    Moore, R.G.; /SLAC, SSRL /Stanford U., Geballe Lab.; Brouet, V.; /Orsay, LPS; He, R.; /SLAC, SSRL /Stanford U., Geballe Lab.; Lu, D.H.; /SLAC, SSRL; Ru, N.; Chu, J.-H.; Fisher, I.R.; /Stanford U., Geballe Lab.; Shen, Z.-X.; /SLAC, SSRL /Stanford U., Geballe Lab.

    2010-02-15

    The Fermi surface (FS) of ErTe{sub 3} is investigated using angle-resolved photoemission spectroscopy (ARPES). Low temperature measurements reveal two incommensurate charge density wave (CDW) gaps created by perpendicular FS nesting vectors. A large {Delta}{sub 1} = 175 meV gap arising from a CDW with c* - q{sub CDW1} {approx} 0.70(0)c* is in good agreement with the expected value. A second, smaller {Delta}{sub 2} = 50 meV gap is due to a second CDW with a* - q{sub CDW2} {approx} 0.68(5)a*. The temperature dependence of the FS, the two gaps and possible interaction between the CDWs are examined.

  16. Improvement of flow and bulk density of pharmaceutical powders using surface modification.

    Science.gov (United States)

    Jallo, Laila J; Ghoroi, Chinmay; Gurumurthy, Lakxmi; Patel, Utsav; Davé, Rajesh N

    2012-02-28

    Improvement in flow and bulk density, the two most important properties that determine the ease with which pharmaceutical powders can be handled, stored and processed, is done through surface modification. A limited design of experiment was conducted to establish a standardized dry coating procedure that limits the extent of powder attrition, while providing the most consistent improvement in angle of repose (AOR). The magnetically assisted impaction coating (MAIC) was considered as a model dry-coater for pharmaceutical powders; ibuprofen, acetaminophen, and ascorbic acid. Dry coated drug powders were characterized by AOR, particle size as a function of dispersion pressure, particle size distribution, conditioned bulk density (CBD), Carr index (CI), flow function coefficient (FFC), cohesion coefficient using different instruments, including a shear cell in the Freeman FT4 powder rheometer, and Hansen flowability index. Substantial improvement was observed in all the measured properties after dry coating relative to the uncoated powders, such that each powder moved from a poorer to a better flow classification and showed improved dispersion. The material intrinsic property such as cohesion, plotted as a function of particle size, gave a trend similar to those of bulk flow properties, AOR and CI. Property improvement is also illustrated in a phase map of inverse cohesion (or FFC) as a function of bulk density, which also indicated a significant positive shift due to dry coating. It is hoped that such phase maps are useful in manufacturing decisions regarding the need for dry coating, which will allow moving from wet granulation to roller compaction or to direct compression based formulations. Copyright © 2011 Elsevier B.V. All rights reserved.

  17. Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors

    DEFF Research Database (Denmark)

    Vojvodic, Aleksandra; Ruberto, C.; Lundqvist, Bengt

    2010-01-01

    This study explores atomic and molecular adsorption on a number of early transition-metal carbides (TMCs) in NaCl structure by means of density-functional theory calculations. The investigated substrates are the TM-terminated TMC(111) surfaces, of interest because of the presence of different types......, surface relaxations, Bader charges, and surface-localized densities of states (DOSs). Detailed comparisons between surface and bulk DOSs reveal the existence of transition-metal localized SRs (TMSRs) in the pseudogap and of several C-localized SRs (CSRs) in the upper valence band on all considered TMC(111......) surfaces. The spatial extent and the dangling bond nature of these SRs are supported by real-space analyses of the calculated Kohn-Sham wavefunctions. Then, atomic and molecular adsorption energies, geometries, and charge transfers are presented. An analysis of the adsorbate-induced changes in surface DOSs...

  18. Dynamics of two-phase interfaces and surface tensions: A density-functional theory perspective

    Science.gov (United States)

    Yatsyshin, Petr; Sibley, David N.; Duran-Olivencia, Miguel A.; Kalliadasis, Serafim

    2016-11-01

    Classical density functional theory (DFT) is a statistical mechanical framework for the description of fluids at the nanoscale, where the inhomogeneity of the fluid structure needs to be carefully accounted for. By expressing the grand free-energy of the fluid as a functional of the one-body density, DFT offers a theoretically consistent and computationally accessible way to obtain two-phase interfaces and respective interfacial tensions in a ternary solid-liquid-gas system. The dynamic version of DFT (DDFT) can be rigorously derived from the Smoluchowsky picture of the dynamics of colloidal particles in a solvent. It is generally agreed that DDFT can capture the diffusion-driven evolution of many soft-matter systems. In this context, we use DDFT to investigate the dynamic behaviour of two-phase interfaces in both equilibrium and dynamic wetting and discuss the possibility of defining a time-dependent surface tension, which still remains in debate. We acknowledge financial support from the European Research Council via Advanced Grant No. 247031 and from the Engineering and Physical Sciences Research Council of the UK via Grants No. EP/L027186 and EP/L020564.

  19. Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

    DEFF Research Database (Denmark)

    Wellendorff, Jess; Lundgård, Keld Troen; Møgelhøj, Andreas

    2012-01-01

    A methodology for semiempirical density functional optimization, using regularization and cross-validation methods from machine learning, is developed. We demonstrate that such methods enable well-behaved exchange-correlation approximations in very flexible model spaces, thus avoiding the overfit......A methodology for semiempirical density functional optimization, using regularization and cross-validation methods from machine learning, is developed. We demonstrate that such methods enable well-behaved exchange-correlation approximations in very flexible model spaces, thus avoiding...... the energetics of intramolecular and intermolecular, bulk solid, and surface chemical bonding, and the developed optimization method explicitly handles making the compromise based on the directions in model space favored by different materials properties. The approach is applied to designing the Bayesian error...... estimation functional with van der Waals correlation (BEEF-vdW), a semilocal approximation with an additional nonlocal correlation term. Furthermore, an ensemble of functionals around BEEF-vdW comes out naturally, offering an estimate of the computational error. An extensive assessment on a range of data...

  20. Kernel density surface modelling as a means to identify significant concentrations of vulnerable marine ecosystem indicators.

    Directory of Open Access Journals (Sweden)

    Ellen Kenchington

    Full Text Available The United Nations General Assembly Resolution 61/105, concerning sustainable fisheries in the marine ecosystem, calls for the protection of vulnerable marine ecosystems (VME from destructive fishing practices. Subsequently, the Food and Agriculture Organization (FAO produced guidelines for identification of VME indicator species/taxa to assist in the implementation of the resolution, but recommended the development of case-specific operational definitions for their application. We applied kernel density estimation (KDE to research vessel trawl survey data from inside the fishing footprint of the Northwest Atlantic Fisheries Organization (NAFO Regulatory Area in the high seas of the northwest Atlantic to create biomass density surfaces for four VME indicator taxa: large-sized sponges, sea pens, small and large gorgonian corals. These VME indicator taxa were identified previously by NAFO using the fragility, life history characteristics and structural complexity criteria presented by FAO, along with an evaluation of their recovery trajectories. KDE, a non-parametric neighbour-based smoothing function, has been used previously in ecology to identify hotspots, that is, areas of relatively high biomass/abundance. We present a novel approach of examining relative changes in area under polygons created from encircling successive biomass categories on the KDE surface to identify "significant concentrations" of biomass, which we equate to VMEs. This allows identification of the VMEs from the broader distribution of the species in the study area. We provide independent assessments of the VMEs so identified using underwater images, benthic sampling with other gear types (dredges, cores, and/or published species distribution models of probability of occurrence, as available. For each VME indicator taxon we provide a brief review of their ecological function which will be important in future assessments of significant adverse impact on these habitats here

  1. Evolution effects of the copper surface morphology on the nucleation density and growth of graphene domains at different growth pressures

    Energy Technology Data Exchange (ETDEWEB)

    Hedayat, Seyed Mahdi [Transport Phenomena & Nanotechnology Lab., School of Chemical Engineering, College of Engineering, University of Tehran (Iran, Islamic Republic of); Karimi-Sabet, Javad, E-mail: j_karimi@alum.sharif.edu [NFCRS, Nuclear Science and Technology Research Institute, Tehran (Iran, Islamic Republic of); Shariaty-Niassar, Mojtaba, E-mail: mshariat@ut.ac.ir [Transport Phenomena & Nanotechnology Lab., School of Chemical Engineering, College of Engineering, University of Tehran (Iran, Islamic Republic of)

    2017-03-31

    Highlights: • Manipulation of the Cu surface morphology in a wide range by electropolishing treatment. • Comparison of the nucleation density of graphene at low pressure and atmospheric pressure CVD processes. • Controlling the evolution of the Cu surface morphology inside a novel confined space. • Growth of large-size graphene domains. - Abstract: In this work, we study the influence of the surface morphology of the catalytic copper substrate on the nucleation density and the growth rate of graphene domains at low and atmospheric pressure chemical vapor deposition (LPCVD and APCVD) processes. In order to obtain a wide range of initial surface morphology, precisely controlled electropolishing methods were developed to manipulate the roughntreess value of the as-received Cu substrate (RMS = 30 nm) to ultra-rough (RMS = 130 nm) and ultra-smooth (RMS = 2 nm) surfaces. The nucleation and growth of graphene domains show obviously different trends at LPCVD and APCVD conditions. In contrast to APCVD condition, the nucleation density of graphene domains is almost equal in substrates with different initial roughness values at LPCVD condition. We show that this is due to the evolution of the surface morphology of the Cu substrate during the graphene growth steps. By stopping the surface sublimation of copper substrate in a confined space saturated with Cu atoms, the evolution of the Cu surface was impeded. This results in the reduction of the nucleation density of graphene domains up to 24 times in the pre-smoothed Cu substrates at LPCVD condition.

  2. Broadband antireflection and absorption enhancement of ultrathin silicon solar microcells enabled with density-graded surface nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Chan, Lesley; Kang, Dongseok; Lee, Sung-Min; Li, Weigu; Hunter, Hajirah [Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089 (United States); Yoon, Jongseung, E-mail: js.yoon@usc.edu [Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089 (United States); Department of Electrical Engineering, University of Southern California, Los Angeles, California 90089 (United States)

    2014-06-02

    Density-graded surface nanostructures are implemented on ultrathin silicon solar microcells by silver-nanoparticle-catalyzed wet chemical etching to enable near-zero surface reflection over a broad wavelength range of incident solar spectrum as well as non-zeroth order diffraction and light trapping for longer wavelength photons, thereby achieving augmented photon absorption for ultrathin silicon microcells in a simple, cost-effective manner. The increase of absorbed photon flux through the “black silicon (b-Si)” surface translates directly into the corresponding enhancement of photovoltaic performance, where 5.7-μm b-Si microcells with the rational design of device configuration exhibit improved energy conversion efficiency by 148% and 50% with and without a diffuse backside reflector, respectively, compared to devices from the bare silicon without b-Si implementation. Systematic studies on nanostructured morphology, optical and electrical properties of b-Si microcells, together with semi-empirical numerical modeling of photon absorption, provide key aspects of underlying materials science and physics.

  3. A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania

    Directory of Open Access Journals (Sweden)

    Sergei Manzhos

    2015-02-01

    Full Text Available We present a comparative density functional tight binding study of an organic molecule attachment to TiO2 via a carboxylic group, with the example of acetic acid. For the first time, binding to low-energy surfaces of crystalline anatase (101, rutile (110 and (B-TiO2 (001, as well as to the surface of amorphous (a- TiO2 is compared with the same computational setup. On all surfaces, bidentate configurations are identified as providing the strongest adsorption energy, Eads = −1.93, −2.49 and −1.09 eV for anatase, rutile and (B-TiO2, respectively. For monodentate configurations, the strongest Eads = −1.06, −1.11 and −0.86 eV for anatase, rutile and (B-TiO2, respectively. Multiple monodentate and bidentate configurations are identified on a-TiO2 with a distribution of adsorption energies and with the lowest energy configuration having stronger bonding than that of the crystalline counterparts, with Eads up to −4.92 eV for bidentate and −1.83 eV for monodentate adsorption. Amorphous TiO2 can therefore be used to achieve strong anchoring of organic molecules, such as dyes, that bind via a -COOH group. While the presence of the surface leads to a contraction of the band gap vs. the bulk, molecular adsorption caused no appreciable effect on the band structure around the gap in any of the systems.

  4. Pt surface segregation in bimetallic Pt 3M alloys: A density functional theory study

    Science.gov (United States)

    Ma, Yuguang; Balbuena, Perla B.

    A simplified 5-layer slab model is used to study Pt segregation at Pt 3M(1 1 1) surfaces (M = Ag, Au, Co, Cr, Cu, Fe, Ir, Mn, Mo, Ni, Pd, Re, Rh, Ru, Ti, V). The calculated segregation energies are generally in good agreement with the experimental results. However, for Pt 3Ti(1 1 1) and Pt 3Mn(1 1 1), the model is unable to give the correct prediction because the experimental subsurface compositions are very different from those of the model. Pt segregation is found to be correlated with the subsurface atomic structure, the size of metal atoms and the surface energy. Interestingly, the calculations show that the displacement of M atoms at the topmost Pt 3M layer can be used to predict the surface segregation trend. The local geometries for the segregation and non-segregation structures are carefully compared and the surface geometric effect on the oxygen reduction reaction (ORR) activity is discussed. In particular, it is determined that the enhanced ORR activity for the Pt-skin surfaces of Pt 3Ni(1 1 1) and Pt 3Co(1 1 1) alloys are not caused by geometric effects.

  5. A comparative density functional study on electrical properties of layered penta-graphene

    International Nuclear Information System (INIS)

    Yu, Zhi Gen; Zhang, Yong-Wei

    2015-01-01

    We present a comparative study of the influence of the number of layers, the biaxial strain in the range of −3% to 3%, and the stacking misalignments on the electronic properties of a new 2D carbon allotrope, penta-graphene (PG), based on hybrid-functional method within the density functional theory (DFT). In comparison with local exchange-correlation approximation in the DFT, the hybrid-functional provides an accurate description on the degree of p z orbitals localization and bandgap. Importantly, the predicted bandgap of few-layer PG has a weak layer dependence. The bandgap of monolayer PG is 3.27 eV, approximately equal to those of GaN and ZnO; and the bandgap of few-layer PG decreases slowly with the number of layers (N) and converge to 2.57 eV when N ≥ 4. Our calculations using HSE06 functional on few-layer PG reveal that bandgap engineering by stacking misalignment can further tune the bandgap down to 1.37 eV. Importantly, there is no direct-to-indirect bandgap transition in PG by varying strain, layer number, and stacking misalignment. Owing to its tunable, robustly direct, and wide bandgap characteristics, few-layer PG is promising for optoelectronic and photovoltaic applications

  6. Comparative Density Functional Study of Methanol Decomposition on Cu4 and Co4 Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Mehmood, Faisal; Greeley, Jeffrey P.; Zapol, Peter; Curtiss, Larry A.

    2010-11-18

    A density functional theory study of the decomposition of methanol on Cu4 and Co4 clusters is presented. The reaction intermediates and activation barriers have been determined for reaction steps to form H2 and CO. For both clusters, methanol decomposition initiated by C-H and O-H bond breaking was investigated. In the case of a Cu4 cluster, methanol dehydrogenation through hydroxymethyl (CH2OH), hydroxymethylene (CHOH), formyl (CHO), and carbon monoxide (CO) is found to be slightly more favorable. For a Co4 cluster, the dehydrogenation pathway through methoxy (CH3O) and formaldehyde (CH2O) is slightly more favorable. Each of these pathways results in formation of CO and H2. The Co cluster pathway is very favorable thermodynamically and kinetically for dehydrogenation. However, since CO binds strongly, it is likely to poison methanol decomposition to H2 and CO at low temperatures. In contrast, for the Cu cluster, CO poisoning is not likely to be a problem since it does not bind strongly, but the dehydrogenation steps are not energetically favorable. Pathways involving C-O bond cleavage are even less energetically favorable. The results are compared to our previous study of methanol decomposition on Pd4 and Pd8 clusters. Finally, all reaction energy changes and transition state energies, including those for the Pd clusters, are related in a linear, Broensted-Evans-Polanyi plot.

  7. Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment

    International Nuclear Information System (INIS)

    Amusia, M.Ya.; Shaginyan, V.R.; Msezane, A.Z.

    2003-01-01

    We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations

  8. Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Amusia, M.Ya.; Shaginyan, V.R. [The Hebrew University, Jerusalem (Israel); Msezane, A.Z. [Clark Atlanta Univ., Atlanta, GA (United States). Center for Theoretical Studies of Physical Systems

    2003-12-01

    We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations.

  9. Concentration Dependences of the Surface Tension and Density of Solutions of Acetone-Ethanol-Water Systems at 293 K

    Science.gov (United States)

    Dadashev, R. Kh.; Dzhambulatov, R. S.; Mezhidov, V. Kh.; Elimkhanov, D. Z.

    2018-05-01

    Concentration dependences of the surface tension and density of solutions of three-component acetone-ethanol-water systems and the bounding binary systems at 273 K are studied. The molar volume, adsorption, and composition of surface layers are calculated. Experimental data and calculations show that three-component solutions are close to ideal ones. The surface tensions of these solutions are calculated using semi-empirical and theoretical equations. Theoretical equations qualitatively convey the concentration dependence of surface tension. A semi-empirical method based on the Köhler equation allows us to predict the concentration dependence of surface tension within the experimental error.

  10. A study of the rates of heat transfer and bubble site density for nucleate boiling on an inclined heating surface

    International Nuclear Information System (INIS)

    Bonamy, S.E.; Symons, J.G.

    1974-08-01

    Nucleate pool boiling of distilled water from an electrically heated surface at atmospheric pressure is studied for varying heating surface inclinations. The constants of the accepted boiling equation phi = K Tsup(B) and the Rohsenow Correlation Coefficient are found to be dependent on surface orientation. Convection cooling is observed to play a major role in pool boiling phenomena and causes large changes in the heat transfer rates for a given excess of temperature of the heated surface. Active nucleation site density is studied and found to be independent of surface inclination. Empirical relations are presented to provide an understanding of the effects of inclination on other boiling parameters. (author)

  11. Surface density and volume density measurements of chloroplast thylakoids in maize ( Zea mays L.) under chilling conditions

    Czech Academy of Sciences Publication Activity Database

    Kubínová, Lucie; Kutík, J.

    2007-01-01

    Roč. 45, č. 4 (2007), s. 481-488 ISSN 0300-3604 R&D Projects: GA AV ČR(CZ) IAA100110502; GA MŠk(CZ) LC06063 Grant - others:GA ČR(CZ) GA522/01/0846 Institutional research plan: CEZ:AV0Z50110509 Keywords : stereology * surface area * thylakoid membranes Subject RIV: EA - Cell Biology Impact factor: 0.976, year: 2007

  12. A photoemission moments model using density functional and transfer matrix methods applied to coating layers on surfaces: Theory

    Science.gov (United States)

    Jensen, Kevin L.; Finkenstadt, Daniel; Shabaev, Andrew; Lambrakos, Samuel G.; Moody, Nathan A.; Petillo, John J.; Yamaguchi, Hisato; Liu, Fangze

    2018-01-01

    Recent experimental measurements of a bulk material covered with a small number of graphene layers reported by Yamaguchi et al. [NPJ 2D Mater. Appl. 1, 12 (2017)] (on bialkali) and Liu et al. [Appl. Phys. Lett. 110, 041607 (2017)] (on copper) and the needs of emission models in beam optics codes have lead to substantial changes in a Moments model of photoemission. The changes account for (i) a barrier profile and density of states factor based on density functional theory (DFT) evaluations, (ii) a Drude-Lorentz model of the optical constants and laser penetration depth, and (iii) a transmission probability evaluated by an Airy Transfer Matrix Approach. Importantly, the DFT results lead to a surface barrier profile of a shape similar to both resonant barriers and reflectionless wells: the associated quantum mechanical transmission probabilities are shown to be comparable to those recently required to enable the Moments (and Three Step) model to match experimental data but for reasons very different than the assumption by conventional wisdom that a barrier is responsible. The substantial modifications of the Moments model components, motivated by computational materials methods, are developed. The results prepare the Moments model for use in treating heterostructures and discrete energy level systems (e.g., quantum dots) proposed for decoupling the opposing metrics of performance that undermine the performance of advanced light sources like the x-ray Free Electron Laser. The consequences of the modified components on quantum yield, emittance, and emission models needed by beam optics codes are discussed.

  13. The role of surface charge density in cationic liposome-promoted dendritic cell maturation and vaccine-induced immune responses

    Science.gov (United States)

    Ma, Yifan; Zhuang, Yan; Xie, Xiaofang; Wang, Ce; Wang, Fei; Zhou, Dongmei; Zeng, Jianqiang; Cai, Lintao

    2011-05-01

    Cationic liposomes have emerged as a novel adjuvant and antigen delivery system to enhance vaccine efficacy. However, the role of surface charge density in cationic liposome-regulated immune responses has not yet been elucidated. In the present study, we prepared a series of DOTAP/DOPC cationic liposomes with different surface densities by incorporating varying amounts of DOPC (a neutral lipid) into DOTAP (a cationic lipid). The results showed that DOTAP/DOPC cationic liposome-regulated immune responses relied on the surface charge density, and might occur through ROS signaling. The liposomes with a relatively high charge density, such as DOTAP/DOPC 5 : 0 and 4 : 1 liposomes, potently enhanced dendritic cell maturation, ROS generaion, antigen uptake, as well as the production of OVA-specific IgG2a and IFN-γ. In contrast, low-charge liposomes, such as DOTAP/DOPC 1 : 4 liposome, failed to promote immune responses even at high concentrations, confirming that the immunoregulatory effect of cationic liposomes is mostly attributable to their surface charge density. Moreover, the DOTAP/DOPC 1 : 4 liposome suppressed anti-OVA antibody responses in vivo. Overall, maintaining an appropriate surface charge is crucial for optimizing the adjuvant effect of cationic liposomes and enhancing the efficacy of liposome-based vaccines.

  14. The Star Formation Rate and Gas Surface Density Relation in the Milky Way: Implications for Extragalactic Studies

    Science.gov (United States)

    Heiderman, Amanda L.; Evans, N. J., II; Allen, L. E.; Huard, T.; Heyer, M.

    2011-01-01

    We investigate the relation between star formation rate (SFR) and gas surface densities in Galactic star forming regions using a sample of YSOs and massive clumps. Our YSO sample consists of objects located in 20 molecular clouds from the Spitzer c2d and Gould's Belt surveys. We estimate the gas surface density (Sigma_gas) from Av maps and YSO SFR surface densities (Sigma_SFR) from the number of YSOs, assuming a mean mass and lifetime. We also divide the clouds into contour levels of Av, counting only the youngest Class I and Flat SED YSOs. For a sample of massive star forming clumps, we derive SFRs from the infrared luminosity and use HCN gas maps to estimate Sigma_gas. We find that Galactic clouds lie above the extragalactic relations (e.g., Kennicutt-Schmidt Law) by factors up to 17. Cloud regions with high Sigma_gas lie above extragalactic relations up to a factor of 54 and overlap with massive clumps. We use 12CO and 13CO gas maps of the Perseus and Ophiuchus clouds to estimate Sigma_gas and compare to Sigma_gas from Av maps. We find that 13CO, underestimates the Av-based mass by factors of 4-5. 12CO may underestimate the total gas mass at Sigma_gas > 200 Msun pc^-2 by > 30%; however, this does not explain the large discrepancy between Galactic and extragalactic relations. We find evidence for a threshold of star formation (Sigma_th) at 129+-14 Msun pc^-2. At Sigma_gas > Sigma_th, the Galactic relation is linear. A possible reason for the difference between Galactic and extragalactic relations is that all the CO-emitting gas, including Sigma_gas below Sigma_th, is measured in extragalactic studies. If the Kennicutt-Schmidt relation (Sigma_SFR Sigma_gas^1.4) and a linear relation between dense gas and star formation is assumed, the fraction of dense gas (f_dense) increases as Sigma_gas^0.4. When Sigma_gas reaches 300Sigma_th, f_dense is 1.

  15. Kernel bandwidth estimation for non-parametric density estimation: a comparative study

    CSIR Research Space (South Africa)

    Van der Walt, CM

    2013-12-01

    Full Text Available We investigate the performance of conventional bandwidth estimators for non-parametric kernel density estimation on a number of representative pattern-recognition tasks, to gain a better understanding of the behaviour of these estimators in high...

  16. Comparative analysis of methods of cartographic representation of population density in lithuania

    OpenAIRE

    Šturaitė, Aurelija

    2016-01-01

    Residents are one of conditions for state existance, therefore analysis of demographic characteristics is iportant not only in theoretical, but also practical aspect. Population density is one of the most important demographic characteristics which contains and also reflects economic, social, political and sometimes cultural meaning of region. Mapping of population density has dual objectives: on the one hand, representing quantity and distribution of residents in the analyzed area, on the ot...

  17. Optimization of Methods for Articular Cartilage Surface Tissue Engineering: Cell Density and Transforming Growth Factor Beta Are Critical for Self-Assembly and Lubricin Secretion.

    Science.gov (United States)

    Iwasa, Kenjiro; Reddi, A Hari

    2017-07-01

    Lubricin/superficial zone protein (SZP)/proteoglycan4 (PRG4) plays an important role in boundary lubrication in articular cartilage. Lubricin is secreted by superficial zone chondrocytes and synoviocytes of the synovium. The specific objective of this investigation is to optimize the methods for tissue engineering of articular cartilage surface. The aim of this study is to investigate the effect of cell density on the self-assembly of superficial zone chondrocytes and lubricin secretion as a functional assessment. Superficial zone chondrocytes were cultivated as a monolayer at low, medium, and high densities. Chondrocytes at the three different densities were treated with transforming growth factor beta (TGF-β)1 twice a week or daily, and the accumulated lubricin in the culture medium was analyzed by immunoblots and quantitated by enzyme-linked immunosorbent assay (ELISA). Cell numbers in low and medium densities were increased by TGF-β1; whereas cell numbers in high-density cell cultures were decreased by twice-a-week treatment of TGF-β1. On the other hand, the cell numbers were maintained by daily TGF-β treatment. Immunoblots and quantitation of lubricin by ELISA analysis indicated that TGF-β1 stimulated lubricin secretion by superficial zone chondrocytes at all densities with twice-a-week TGF-β treatment. It is noteworthy that the daily treatment of TGF-β1 increased lubricin much higher compared with twice-a-week treatment. These data demonstrate that daily treatment is optimal for the TGF-β1 response in a higher density of monolayer cultures. These findings have implications for self-assembly of surface zone chondrocytes of articular cartilage for application in tissue engineering of articular cartilage surface.

  18. Mass balance of the Greenland ice sheet - a study of ICESat data, surface density and firn compaction modelling

    DEFF Research Database (Denmark)

    Sørensen, L. S.; Simonsen, Sebastian Bjerregaard; Nielsen, K.

    2010-01-01

    in estimating the mass balance of the Greenland ice sheet. We find firn dynamics and surface densities to be important factors in deriving the mass loss from remote sensing altimetry. The volume change derived from ICESat data is corrected for firn compaction, vertical bedrock movement and an intercampaign...... elevation bias in the ICESat data. Subsequently, the corrected volume change is converted into mass change by surface density modelling. The firn compaction and density models are driven by a dynamically downscaled simulation of the HIRHAM5 regional climate model using ERA-Interim reanalysis lateral......ICESat has provided surface elevation measurements of the ice sheets since the launch in January 2003, resulting in a unique data set for monitoring the changes of the cryosphere. Here we present a novel method for determining the mass balance of the Greenland ice sheet derived from ICESat...

  19. Experimental study on magnetically insulated transmission line electrode surface evolution process under MA/cm current density

    International Nuclear Information System (INIS)

    Zhang, PengFei; Qiu, Aici; Hu, Yang; Yang, HaiLiang; Sun, Jiang; Wang, Liangping; Cong, Peitian

    2016-01-01

    The design of high-current density magnetically insulated transmission line (MITL) is a difficult problem of current large-scale Z-pinch device. In particular, a thorough understanding of the MITL electrode surface evolution process under high current density is lacking. On the “QiangGuang-I” accelerator, the load area possesses a low inductance short-circuit structure with a diameter of 2.85 mm at the cathode, and three reflux columns with a diameter of 3 mm and uniformly distributed circumference at the anode. The length of the high density MITL area is 20 mm. A laser interferometer is used to assess and analyze the state of the MITL cathode and anode gap, and their evolution process under high current density. Experimental results indicate that evident current loss is not observed in the current density area at pulse leading edge, and peak when the surface current density reaches MA/cm. Analysis on electrode surface working conditions indicates that when the current leading edge is at 71.5% of the peak, the total evaporation of MITL cathode structure can be realized by energy deposition caused by ohmic heating. The electrode state changes, and diffusion conditions are reflected in the laser interferometer image. The MITL cathode area mainly exists in metal vapor form. The metal vapor density in the cathode central region is higher than the upper limit of laser penetration density (∼4 × 10 21 /cm 3 ), with an expansion velocity of ∼0.96 km/s. The metal vapor density in the electrode outer area may lead to evident distortion of fringes, and its expansion velocity is faster than that in the center area (1.53 km/s).

  20. Extracting Extensor Digitorum Communis Activation Patterns using High-Density Surface Electromyography

    Directory of Open Access Journals (Sweden)

    Xiaogang eHu

    2015-10-01

    Full Text Available The extensor digitorum communis muscle plays an important role in hand dexterity during object manipulations. This multi-tendinous muscle is believed to be controlled through separate motoneuron pools, thereby forming different compartments that control individual digits. However, due to the complex anatomical variations across individuals and the flexibility of neural control strategies, the spatial activation patterns of the extensor digitorum communis compartments during individual finger extension have not been fully tracked under different task conditions.The objective of this study was to quantify the global spatial activation patterns of the extensor digitorum communis using high-density (7×9 surface electromyogram (EMG recordings. The muscle activation map (based on the root mean square of the EMG was constructed when subjects performed individual four finger extensions at the metacarpophalangeal joint, at different effort levels and under different finger constraints (static and dynamic. Our results revealed distinct activation patterns during individual finger extensions, especially between index and middle finger extensions, although the activation between ring and little finger extensions showed strong covariance. The activation map was relatively consistent at different muscle contraction levels and for different finger constraint conditions. We also found that distinct activation patterns were more discernible in the proximal-distal direction than in the radial-ulnar direction. The global spatial activation map utilizing surface grid EMG of the extensor digitorum communis muscle provides information for localizing individual compartments of the extensor muscle during finger extensions. This is of potential value for identifying more selective control input for assistive devices. Such information can also provide a basis for understanding hand impairment in individuals with neural disorders.

  1. Interface Trap Density Reduction for Al2O3/GaN (0001) Interfaces by Oxidizing Surface Preparation prior to Atomic Layer Deposition.

    Science.gov (United States)

    Zhernokletov, Dmitry M; Negara, Muhammad A; Long, Rathnait D; Aloni, Shaul; Nordlund, Dennis; McIntyre, Paul C

    2015-06-17

    We correlate interfacial defect state densities with the chemical composition of the Al2O3/GaN interface in metal-oxide-semiconductor (MOS) structures using synchrotron photoelectron emission spectroscopy (PES), cathodoluminescence and high-temperature capacitance-voltage measurements. The influence of the wet chemical pretreatments involving (1) HCl+HF etching or (2) NH4OH(aq) exposure prior to atomic layer deposition (ALD) of Al2O3 were investigated on n-type GaN (0001) substrates. Prior to ALD, PES analysis of the NH4OH(aq) treated surface shows a greater Ga2O3 component compared to either HCl+HF treated or as-received surfaces. The lowest surface concentration of oxygen species is detected on the acid etched surface, whereas the NH4OH treated sample reveals the lowest carbon surface concentration. Both surface pretreatments improve electrical characteristics of MOS capacitors compared to untreated samples by reducing the Al2O3/GaN interface state density. The lowest interfacial trap density at energies in the upper band gap is detected for samples pretreated with NH4OH. These results are consistent with cathodoluminescence data indicating that the NH4OH treated samples show the strongest band edge emission compared to as-received and acid etched samples. PES results indicate that the combination of reduced carbon contamination while maintaining a Ga2O3 interfacial layer by NH4OH(aq) exposure prior to ALD results in fewer interface traps after Al2O3 deposition on the GaN substrate.

  2. Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths-do we observe the mineral surface?

    DEFF Research Database (Denmark)

    Andersson, Martin Peter; Hem, Caroline Piper; Schultz, Logan Nicholas

    2014-01-01

    broadening from macroscopic dielectric effects. We detect water adsorbed on the high surface area synthetic calcite, which permits observation of the chemistry of thin liquid films on calcite using transmission infrared spectroscopy. The combination of infrared spectroscopy and density functional theory also...... asymmetric for the coccoliths and the synthetic calcite prepared using the carbonation method. It can be very well fitted by two peaks: a narrow Lorenzian at lower frequency and a broader Gaussian at higher frequency. These two samples both have a high specific surface area. Density functional theory...

  3. Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces.

    Science.gov (United States)

    Qin, Wu; Li, Xin; Bian, Wen-Wen; Fan, Xiu-Juan; Qi, Jing-Yao

    2010-02-01

    There is increasing attention in the unique biological and medical properties of graphene, and it is expected that biomaterials incorporating graphene will be developed for the graphene-based drug delivery systems and biomedical devices. Despite the importance of biomolecules-graphene interactions, a detailed understanding of the adsorption mechanism and features of biomolecules onto the surfaces of graphene is lacking. To address this, we have performed density functional theory (DFT) and molecular dynamics (MD) methods exploring the adsorption geometries, adsorption energies, electronic band structures, adsorption isotherms, and adsorption dynamics of l-leucine (model biomolecule)/graphene composite system. DFT calculations confirmed the energetic stability of adsorption model and revealed that electronic structure of graphene can be controlled by the adsorption direction of l-leucine. MD simulations further investigate the potential energy and van der Waals energy for the interaction processes of l-leucine/graphene system at different temperatures and pressures. We find that the van der Waals interaction between the l-leucine and the graphene play a dominant role in the adsorption process under a certain range of temperature and pressure, and the l-leucine molecule could be adsorbed onto graphene spontaneously in aqueous solution.

  4. Determination of surface charge density of α-alumina by acid-base titration

    Directory of Open Access Journals (Sweden)

    Justin W. Ntalikwa

    2007-04-01

    Full Text Available The surface charge density (σo of colloidal alpha alumina suspended in various 1:1 electrolytes was measured using acid-base titration. An autotitrator capable of dispensing accurately 25 plus or minus 0.1 μL of titrant was used. The pH and temperature in the titration cell were monitored using single junction electrodes and platinum resistance thermometers, respectively. A constant supply of nitrogen gas in the cell was used to maintain inert conditions. The whole set up was interfaced with a computer for easy data acquisition. It was observed that the material exhibits a point of zero charge (PZC, this occurred at pH of 7.8 plus or minus 0.1, 7.6 plus or minus 0.2, 8.5 plus or minus 0.1, 8.3 plus or minus 0.1 for NaCl, NaNO3, CsCl and CsNO3 systems, respectively. It was also observed that below PZC, σo increases with increase in electrolyte concentration (Co whereas above PZC, σo decreases with increase in Co. It was concluded that σo of this material is a function of pH and Co and that its polarity can be varied through zero by varying these parameters.

  5. Normalised Mutual Information of High-Density Surface Electromyography during Muscle Fatigue

    Directory of Open Access Journals (Sweden)

    Adrian Bingham

    2017-12-01

    Full Text Available This study has developed a technique for identifying the presence of muscle fatigue based on the spatial changes of the normalised mutual information (NMI between multiple high density surface electromyography (HD-sEMG channels. Muscle fatigue in the tibialis anterior (TA during isometric contractions at 40% and 80% maximum voluntary contraction levels was investigated in ten healthy participants (Age range: 21 to 35 years; Mean age = 26 years; Male = 4, Female = 6. HD-sEMG was used to record 64 channels of sEMG using a 16 by 4 electrode array placed over the TA. The NMI of each electrode with every other electrode was calculated to form an NMI distribution for each electrode. The total NMI for each electrode (the summation of the electrode’s NMI distribution highlighted regions of high dependence in the electrode array and was observed to increase as the muscle fatigued. To summarise this increase, a function, M(k, was defined and was found to be significantly affected by fatigue and not by contraction force. The technique discussed in this study has overcome issues regarding electrode placement and was used to investigate how the dependences between sEMG signals within the same muscle change spatially during fatigue.

  6. Impact of land cover and population density on land surface temperature: case study in Wuhan, China

    Science.gov (United States)

    Li, Lin; Tan, Yongbin; Ying, Shen; Yu, Zhonghai; Li, Zhen; Lan, Honghao

    2014-01-01

    With the rapid development of urbanization, the standard of living has improved, but changes to the city thermal environment have become more serious. Population urbanization is a driving force of residential expansion, which predominantly influences the land surface temperature (LST). We obtained the land covers and LST maps of Wuhan from Landsat-5 images in 2000, 2002, 2005, and 2009, and discussed the distribution of land use/cover change and LST variation, and we analyzed the correlation between population distribution and LST values in residential regions. The results indicated massive variation of land cover types, which was shown as a reduction in cultivatable land and the expansion of building regions. High-LST regions concentrated on the residential and industrial areas with low vegetation coverage. In the residential region, the population density (PD) had effects on the LST values. Although the area or variation of residential regions was close, lower PD was associated with lower mean LST or LST variation. Thus, decreasing the high-LST regions concentration by reducing the PD may alleviate the urban heat island effect on the residential area. Taken together, these results can provide supports for urban planning projects and studies on city ecological environments.

  7. Pyrolysis of low density polyethylene waste in subcritical water optimized by response surface methodology.

    Science.gov (United States)

    Wong, S L; Ngadi, N; Amin, N A S; Abdullah, T A T; Inuwa, I M

    2016-01-01

    Pyrolysis of low density polyethylene (LDPE) waste from local waste separation company in subcritical water was conducted to investigate the effect of reaction time, temperature, as well as the mass ratio of water to polymer on the liquid yield. The data obtained from the study were used to optimize the liquid yield using response surface methodology. The range of reaction temperature used was 162-338°C, while the reaction time ranged from 37 min to 143 min, and the ratio of water to polymer ranged from 1.9 to 7.1. It was found that pyrolysis of LDPE waste in subcritical water produced hydrogen, methane, carbon monoxide and carbon dioxide, while the liquid product contained alkanes and alkenes with 10-50 carbons atoms, as well as heptadecanone, dichloroacetic acid and heptadecyl ester. The optimized conditions were 152.3°C, reaction time of 1.2 min and ratio of water solution to polymer of 32.7, with the optimum liquid yield of 13.6 wt% and gases yield of 2.6 wt%.

  8. Modeling the Electric Potential and Surface Charge Density Near Charged Thunderclouds

    Science.gov (United States)

    Neel, Matthew Stephen

    2018-03-01

    Thundercloud charge separation, or the process by which the bottom portion of a cloud gathers charge and the top portion of the cloud gathers the opposite charge, is still not thoroughly understood. Whatever the mechanism, though, a charge separation definitely exists and can lead to electrostatic discharge via cloud-to-cloud lightning and cloud-to-ground lightning. We wish to examine the latter form, in which upward leaders from Earth connect with downward leaders from the cloud to form a plasma channel and produce lightning. Much of the literature indicates that the lower part of a thundercloud becomes negatively charged while the upper part becomes positively charged via convective charging, although the opposite polarity can certainly exist along with various, complex intra-cloud currents. It is estimated that >90% of cloud-to-ground lightning is "negative lightning," or the flow of charges from the bottom of the cloud, while the remaining the flow of charges from the top of the cloud. We wish to understand the electric potential surrounding charged thunderclouds as well as the resulting charge density on the surface of Earth below them. In this paper we construct a simple and adaptable model that captures the very basic features of the cloud/ground system and that exhibits conditions favorable for both forms of lightning. In this way, we provide a practical application of electrostatic dipole physics as well as the method of images that can serve as a starting point for further modeling and analysis by students.

  9. Adsorption and activation of methane and methanol on Pt(100) surface: a density functional study

    International Nuclear Information System (INIS)

    Moussounda, P.S.

    2006-11-01

    The activation of methane (CH 4 ) and methanol (CH 3 OH) on Pt(100) surface has been investigated using density functional theory calculations based on plane-wave basis and pseudo-potential. We optimised CH 4 /Pt(100) system. The calculated adsorption energies over the top, bridge and hollow sites are small, weakly dependent on the molecular orientation. The nature of the CH 4 -Pt interaction was examined through the electronic structure changes. The adsorption of methyl (CH 3 ) and hydrogen (H) and the co-adsorption of CH 3 +H were also calculated. From these results, we examined the dissociation of CH 4 to CH 3 +H, and the activation energies found are in good agreement with the experimental and theoretical values. The activation of CH 3 OH/Pt(100) has been studied. All the sites have almost the same adsorption energy. The adsorption of oxygen (O) and the co-adsorption of CH 4 and O were also examined. In addition, the formation of CH 3 OH assuming a one-step mechanism step via the co-adsorption of CH 4 +O has been studied and the barrier height was found to be high. (authors)

  10. Facile Method to Reduce Surface Defects and Trap Densities in Perovskite Photovoltaics.

    Science.gov (United States)

    Han, Guifang; Koh, Teck Ming; Lim, Swee Sien; Goh, Teck Wee; Guo, Xintong; Leow, Shin Woei; Begum, Raihana; Sum, Tze Chien; Mathews, Nripan; Mhaisalkar, Subodh

    2017-06-28

    Owing to improvements in film morphology, crystallization process optimization, and compositional design, the power conversion efficiency of perovskite solar cells has increased from 3.8 to 22.1% in a period of 5 years. Nearly defect-free crystalline films and slow recombination rates enable polycrystalline perovskite to boast efficiencies comparable to those of multicrystalline silicon solar cells. However, volatile low melting point components and antisolvent treatments essential for the processing of dense and smooth films often lead to surface defects that hamper charge extraction. In this study, we investigate methylammonium bromide (MABr) surface treatments on perovskite films to compensate for the loss of volatile cation during the annealing process for surface defect passivation, grain growth, and a bromide-rich top layer. This facile method did not change the phase or bandgap of perovskite films yet resulted in a significant increase in the open circuit voltages of devices. The devices with 10 mM MABr treatment show 2% improvement in absolute power conversion efficiency over the control sample.

  11. Pushing X-ray charge densities to the limit: Comparative study of CoSb3

    DEFF Research Database (Denmark)

    Schmøkel, Mette Stokkebro; Larsen, Finn Krebs; Overgaard, Jacob

    ] In order to understand the origin of the thermoelectric properties of this family of materials, it is important to understand the crystal structure and chemical bonding of the un-doped host material.[3] This can be achieved through analysis of the charge density, which in principle can be obtained from...... modeling of accurate X-ray diffraction data.[4] However, considering the heavy elements, the high symmetry and the perfect crystallinity of this inorganic network structure one cannot think of a much more challenging case for experimental charge density analysis. In the present study we analyze several low...

  12. 3-D image-based numerical computations of snow permeability: links to specific surface area, density, and microstructural anisotropy

    Directory of Open Access Journals (Sweden)

    N. Calonne

    2012-09-01

    Full Text Available We used three-dimensional (3-D images of snow microstructure to carry out numerical estimations of the full tensor of the intrinsic permeability of snow (K. This study was performed on 35 snow samples, spanning a wide range of seasonal snow types. For several snow samples, a significant anisotropy of permeability was detected and is consistent with that observed for the effective thermal conductivity obtained from the same samples. The anisotropy coefficient, defined as the ratio of the vertical over the horizontal components of K, ranges from 0.74 for a sample of decomposing precipitation particles collected in the field to 1.66 for a depth hoar specimen. Because the permeability is related to a characteristic length, we introduced a dimensionless tensor K*=K/res2, where the equivalent sphere radius of ice grains (res is computed from the specific surface area of snow (SSA and the ice densityi as follows: res=3/(SSA×ρi. We define K and K* as the average of the diagonal components of K and K*, respectively. The 35 values of K* were fitted to snow densitys and provide the following regression: K = (3.0 ± 0.3 res2 exp((−0.0130 ± 0.0003ρs. We noted that the anisotropy of permeability does not affect significantly the proposed equation. This regression curve was applied to several independent datasets from the literature and compared to other existing regression curves or analytical models. The results show that it is probably the best currently available simple relationship linking the average value of permeability, K, to snow density and specific surface area.

  13. Microwave modification of surface hydroxyl density for g-C3N4 with enhanced photocatalytic activity

    Science.gov (United States)

    An, Na; Zhao, Yang; Mao, Zhiyong; Agrawal, Dinesh Kumar; Wang, Dajian

    2018-03-01

    Microwave modification was performed on graphitic carbon nitride (g-C3N4) photocatalysts to tail the surface hydroxyl content for enhanced photocatalytic activity in this work. The influence of microwave heating on the surface hydroxyl density was investigated by a suite of characterization methods. The microwave treated g-C3N4 (MT-g-C3N4) delivered a higher photocatalytic activity in degradation of Rhodamine B (RhB) under visible light irradiation than pristine g-C3N4 due to its improved separation efficiency of photogenerated charge carries and promoted absorption capacity of RhB reactants on surface, which resulted from the increased surface hydroxyl density induced by microwave treatment. This study provides a simple and convenient method to modify g-C3N4 materials with enhanced photocatalytic activity for the potential application in photocatalytic elimination of environmental pollutants.

  14. The non-steroidal antiandrogen, bicalutamide ('Casodex'), may preserve bone mineral density as compared with castration

    DEFF Research Database (Denmark)

    Tyrrell, C J; Blake, G M; Iversen, P

    2003-01-01

    The impact of bicalutamide (Casodex) monotherapy on bone mineral density (BMD) was investigated in patients with locally advanced prostate cancer. BMD was assessed after treatment with bicalutamide 150 mg daily ( n=21) or by medical castration (goserelin acetate 3.6 mg every 28 days) ( n=8...

  15. Periodontitis and bone mineral density among pre and post menopausal women: A comparative study

    Directory of Open Access Journals (Sweden)

    Suresh Snophia

    2010-01-01

    Full Text Available Aim: The aim of the study was to assess the relationship between bone mineral density and periodontitis in premenopausal and postmenopausal women. Materials and Methods: Twenty women between the age group of 45-55 years were selected for this study. Ten premenopausal women with healthy periodontium constituted the control group and 10 postmenopausal women with ≥2mm of clinical attachment loss in> 30% of sites constituted the study group. All patients were assessed for plaque index, probing depth and clinical attachment loss. Radiographs (six IOPA and two posterior bitewing were taken and assessed for interproximal alveolar bone loss. The patients were scanned to assess the bone mineral density of lumbar spine (L2 and femur using dual energy X-ray absorptiometry (DEXA. Results: The bone mineral densities of lumbar spine (L2 and femur were significantly lower in the study group than the control group. Osteopenia of the lumbar spine and femur was observed in 60% whereas osteoporosis of lumbar spine was observed in 30% of cases in study group. Conclusion: Increased proportion of osteopenia and osteoporosis cases of lumbar spine and femur in postmenopausal women with periodontitis suggests that there is association between bone mineral density and periodontitis.

  16. Potential energy surface of the reaction of imidazole with peroxynitrite: Density functional theory study

    Science.gov (United States)

    Gogonea, Valentin

    This article presents a theoretical investigation of the reaction mechanism of imidazole nitration by peroxynitrite using density functional theory calculations. Understanding this reaction mechanism will help in elucidating the mechanism of guanine nitration by peroxynitrite, which is one of the assumed chemical pathways for damaging DNA in cells. This work focuses on the analysis of the potential energy surface (PES) for this reaction in the gas phase. Calculations were carried out using Hartree-Fock (HF) and density functional theory (DFT) Hamiltonians with double-zeta basis sets ranging from 6-31G(d) to 6-31++G(d,p), and the triple-zeta basis set 6-311G(d). The computational results reveal that the reaction of imidazole with peroxynitrite in gas phase produces the following species: (i) hydroxide ion and 2-nitroimidazole, (ii) hydrogen superoxide ion and 2-nitrosoimidazole, and (iii) water and 2-nitroimidazolide. The rate-determining step is the formation of a short-lived intermediate in which the imidazole C2 carbon is covalently bonded to peroxynitrite nitrogen. Three short-lived intermediates were found in the reaction path. These intermediates are involved in a proton-hopping transport from C2 carbon to the terminal oxygen of the OO moiety of peroxynitrite via the nitroso (ON) oxygen. Both HF and DFT calculations (using the Becke3-Lee-Yang-Parr functional) lead to similar reaction paths for proton transport, but the landscape details of the PES for HF and DFT calculations differ. This investigation shows that the reaction of imidazole with peroxynitrite produces essentially the same types of products (nitro- and nitroso-) as observed experimentally in the reaction of guanine with peroxynitrite, which makes the former reaction a good model to study by computation the essential characteristics of the latter reaction. Nevertheless, the computationally determined activation energy for imidazole nitration by peroxynitrite in the gas phase is 84.1 kcal

  17. The natural emergence of the correlation between H2 and star formation rate surface densities in galaxy simulations

    Science.gov (United States)

    Lupi, Alessandro; Bovino, Stefano; Capelo, Pedro R.; Volonteri, Marta; Silk, Joseph

    2018-03-01

    In this study, we present a suite of high-resolution numerical simulations of an isolated galaxy to test a sub-grid framework to consistently follow the formation and dissociation of H2 with non-equilibrium chemistry. The latter is solved via the package KROME, coupled to the mesh-less hydrodynamic code GIZMO. We include the effect of star formation (SF), modelled with a physically motivated prescription independent of H2, supernova feedback and mass-losses from low-mass stars, extragalactic and local stellar radiation, and dust and H2 shielding, to investigate the emergence of the observed correlation between H2 and SF rate surface densities. We present two different sub-grid models and compare them with on-the-fly radiative transfer (RT) calculations, to assess the main differences and limits of the different approaches. We also discuss a sub-grid clumping factor model to enhance the H2 formation, consistent with our SF prescription, which is crucial, at the achieved resolution, to reproduce the correlation with H2. We find that both sub-grid models perform very well relative to the RT simulation, giving comparable results, with moderate differences, but at much lower computational cost. We also find that, while the Kennicutt-Schmidt relation for the total gas is not strongly affected by the different ingredients included in the simulations, the H2-based counterpart is much more sensitive, because of the crucial role played by the dissociating radiative flux and the gas shielding.

  18. Evolution effects of the copper surface morphology on the nucleation density and growth of graphene domains at different growth pressures

    Science.gov (United States)

    Hedayat, Seyed Mahdi; Karimi-Sabet, Javad; Shariaty-Niassar, Mojtaba

    2017-03-01

    In this work, we study the influence of the surface morphology of the catalytic copper substrate on the nucleation density and the growth rate of graphene domains at low and atmospheric pressure chemical vapor deposition (LPCVD and APCVD) processes. In order to obtain a wide range of initial surface morphology, precisely controlled electropolishing methods were developed to manipulate the roughntreess value of the as-received Cu substrate (RMS = 30 nm) to ultra-rough (RMS = 130 nm) and ultra-smooth (RMS = 2 nm) surfaces. The nucleation and growth of graphene domains show obviously different trends at LPCVD and APCVD conditions. In contrast to APCVD condition, the nucleation density of graphene domains is almost equal in substrates with different initial roughness values at LPCVD condition. We show that this is due to the evolution of the surface morphology of the Cu substrate during the graphene growth steps. By stopping the surface sublimation of copper substrate in a confined space saturated with Cu atoms, the evolution of the Cu surface was impeded. This results in the reduction of the nucleation density of graphene domains up to 24 times in the pre-smoothed Cu substrates at LPCVD condition.

  19. Insertion torques influenced by bone density and surface roughness of HA–TiO{sub 2} coatings

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, T.; Chen, Y.; Nie, X., E-mail: xnie@uwindsor.ca

    2013-12-31

    Bio-ceramic TiO{sub 2} coatings containing calcium (Ca) and phosphorous (P) were deposited onto Ti–6Al–4V alloy screws using plasma electrolytic oxidation (PEO) processes in an alkaline electrolyte with hydroxyapatite (HA) suspension. Coating on each screw had different surface roughness and morphology. Insertion torque (IT) of the coated screws in low (10 pcf, pounds per cubic feet), medium–high (20 pcf), and high (40 pcf) density of artificial bones was measured in comparison with that of the uncoated and sandblasted screws having similar surface roughness. Higher insertion torques and final seating torques were obtained in the coated screws which may result in less micro-movement during the primary implantation stage and thus lower the risk of implant failure. Scanning electron microscopy (SEM) analysis indicated that all coatings still adhesively remained on the screw surfaces after inserted into the bones with different densities. The relationship between coefficient of friction and surface roughness was also addressed to better understand the results of insertion torque. It was found that a lower density bone (similar to aged bone) would need a surface-rougher coated screw to achieve a high torque while a high density bone can have a wide range of selections for surface roughness of the screw. - Highlights: • The insertion torque of PEO-coated screws is higher than machined and sandblasting implants. • Lower density bone needs a rougher coated implant to increase the insertion torque. • The composite HA–TiO{sub 2} coating could benefit dental implants in both primary and secondary stability stages.

  20. Evolution of Mars’ Northern Polar Seasonal CO2 deposits: variations in surface brightness and bulk density

    Science.gov (United States)

    Mount, Christopher P.; Titus, Timothy N.

    2015-01-01

    Small scale variations of seasonal ice are explored at different geomorphic units on the Northern Polar Seasonal Cap (NPSC). We use seasonal rock shadow measurements, combined with visible and thermal observations, to calculate density over time. The coupling of volume density and albedo allows us to determine the microphysical state of the seasonal CO2 ice. We find two distinct endmembers across the NPSC: 1) Snow deposits may anneal to form an overlying slab layer that fractures. These low density deposits maintain relatively constant densities over springtime. 2) Porous slab deposits likely anneal rapidly in early spring and fracture in late spring. These high density deposits dramatically increase in density over time. The endmembers appear to be correlated with latitude.

  1. Catalyst-Free Conjugation and In Situ Quantification of Nanoparticle Ligand Surface Density Using Fluorogenic Cu-Free Click Chemistry

    DEFF Research Database (Denmark)

    Jølck, Rasmus Irming; Sun, Honghao; Berg, Rolf Henrik

    2011-01-01

    A highly efficient method for functionalizing nanoparticles and directly quantifying conjugation efficiency and ligand surface density has been developed. Attachment of 3-azido-modifed RGD-peptides to PEGylated liposomes was achieved by using Cu-free click conditions. Upon coupling a fluorophore ...

  2. Effects of post heat-treatment on surface characteristics and adhesive bonding performance of medium density fiberboard

    Science.gov (United States)

    Nadir Ayrilimis; Jerrold E. Winandy

    2009-01-01

    A series of commercially manufactured medium density fiberboard (MDF) panels were exposed to a post-manufacture heat-treatment at various temperatures and durations using a hot press and just enough pressure to ensure firm contact between the panel and the press platens. Post-manufacture heat-treatment improved surface roughness of the exterior MDF panels. Panels...

  3. The galactic disk surface mass density and the Galactic force K(z) at z = 1.1 kiloparsecs

    International Nuclear Information System (INIS)

    Kuijken, K.; Gilmore, G.

    1991-01-01

    A set of distance and velocity data previously obtained and analyzed is rediscussed to determine the surface mass density of the Galactic disk. These data reliably determine the integral surface mass density of all (disk + halo) Galactic components within 1.1 kpc from the Galactic plane near the sun to be 71 + or 6 solar masses/sq pc, independent of the disk/halo ratio. Determination of the fraction of this total mass which is distributed in the Galactic disk and the fraction which is associated with an extended halo remains highly model-dependent. The best available estimate of the relative contributions of disk mass and halo mass to the local integral surface density, obtained from modeling of the Galactic rotation curve, yields a surface mass density of 48 + or - 9 solar masses/sq pc for mass associated with the Galactic disk near the sun. The corresponding mass of identified disk matter is 48 + or - 8 solar masses/sq pc. 7 refs

  4. Density Functional Theory Study of Chemical Sensing on Surfaces of Single-Layer MOS2 and Graphene (Postprint)

    Science.gov (United States)

    2014-04-22

    Surface contour plots of charge densities for graphene and MoS2 adsorbed on SiO2 plotted along a plane passing through the center of (a) car- bon of...graphene, silicon, and oxygen atoms and (b) molybdenum, sulfur, sil- icon , and oxygen atoms. 164302-6 F. Mehmood and R. Pachter J. Appl. Phys. 115, 164302

  5. The use of surface power for characterisation of structure-borne sound sources of low modal density

    DEFF Research Database (Denmark)

    Ohlrich, Mogens

    1996-01-01

    The use of the surface power methods for source characterisaiton of vibrating machinery of low modal density is investigated in this paper. It was demonstrated by Ohlrich and Larsen that this relatively simple, but very useful measurement technique for quantifying the vibratory strength...... of machinery, is very suitable in cases of high modal density, especially with respect to overall evaluation of machinery vibration characteristics and for estimation of the power produced by internal source mechanisms of the machine. Thus, it is envisaged that the method can be used in the development stage...... of new machines, in comparison studies of different machines, and in factory quality control to ensure that vibro-acoustic specifications are met. Carefully controlled experiments with an instrumented 3/4-scale structural model of a helicopter gearbox of low modal density, show that the surface power...

  6. Structural And Energetic Changes of Si (100 Surface With Fluorine in Presence of Water – A Density Functional Study

    Directory of Open Access Journals (Sweden)

    Takeo Ebina

    2001-05-01

    Full Text Available Abstract: We report density functional electronic structure calculations to monitor the change in the surface characteristics of the Si (100-2x1 surface after fluorination followed by interaction with water. Embedded finite silicon clusters are used to model an extended Si (100-2x1 surface. Two high symmetry pathways and subsequent adsorption sites were examined: (i adsorption of an fluorine atom directing onto a silicon dangling bond to form a monocoordinated fluorine atom (ii adsorption of a fluorine atom directing on top of silicon dimer to form a bridging dicoordinated fluorine atom. However, in the later case we find that no barrier exists for the bridging fluorine atom to slide towards silicon dimer dangling bond to form more stable mono coordinated Si-F bond. We calculated activation barriers and equilibrium surface configuration as a function of fluorine coverage upto 2.0 ML. We compared the stability of the fluorinated surface. The results were compared with existing experimental and theoretical results. The reaction of water with HF treated Si surface is monitored. It produces, as a first step, the exchange of Si-F with water to form Si-OH groups reducing the concentration of the fluorine on the surface, followed by a rapture of Si-Si bonds and finally the Si-O-Si bridge formation in the lattice.

  7. Au-Nano-particle Deposition on alumina surfaces for environmental application-a density functional study

    International Nuclear Information System (INIS)

    Chatterjee, Abhijit

    2009-01-01

    Full text: It has been found that nanometer size gold particles on different oxide supports can act as catalysts, suggestions include quantum size effects, availability of low coordinated sites, and strain or combined effects of the gold particles and the oxide support. From photo dissociation spectroscopy and theory it has been inferred that the 2D / 3D structural transition occurs between five and seven atoms depending on charge state neutrals and singly positively charged ions. Here we will look into the interaction of gold particles over different sites of the aluminum -oxide surface to tune the catalytic activity of the novel material using first principle periodic calculations and compare them with the reactivity index to formulate a priori rule for metal cluster interaction. The catalytic application is aimed to CO adsorption type reactions for a greener environment. (author)

  8. Methane formation from the hydrogenation of carbon dioxide on Ni(110) surface--a density functional theoretical study.

    Science.gov (United States)

    Bothra, Pallavi; Periyasamy, Ganga; Pati, Swapan K

    2013-04-21

    The complete hydrogenation mechanisms of CO2 are explored on Ni(110) surface catalyst using density functional theory. We have studied the possible hydrogenation mechanism to form product methane from the stable adsorption-co-adsorption intermediates of CO2 and H2 on Ni(110) surface. Our computations clearly elucidate that the mechanism for the formation of methyl, methoxy and methane moieties from carbon dioxide on the nickel catalyst. Moreover, our studies clearly show that the methane formation via hydroxyl carbonyl intermediate requires a lower energy barrier than via carbon monoxide and formate intermediates on the Ni(110) surface.

  9. Ethanol decomposition on a Pd(110) surface: a density functional theory investigation.

    Science.gov (United States)

    Guo, Wenyue; Li, Ming; Lu, Xiaoqing; Zhu, Houyu; Li, Yang; Li, Shaoren; Zhao, Lianming

    2013-02-14

    Ethanol decomposition on Pd(110) is comprehensively investigated using self-consistent periodic density functional theory. Geometries and energies for all the intermediates involved are analyzed, and the decomposition network is mapped out to illustrate the reaction mechanism. On Pd(110), the most stable adsorption of the involved species tends to follow the gas-phase bond order rules, wherein C is tetravalent and O is divalent with the missing H atoms replaced by metal atoms. The most likely decomposition pathway of ethanol on Pd(110) is CH(3)CH(2)OH → CH(3)CH(2)O → CH(3)CHO → CH(3)CO → CH(3) + CO → CO + H + CH(4) + C, in which the initial dehydrogenation is the rate-limited step. No C-O scission pathway is identified. Comparing with ethanol decomposition on Pd(111) [Langmuir, 2010, 26, 1879-1888], Pd(110) characterizes relatively high activity and different selectivity. Two crucial factors controlling the variations of reactivity and selectivity from Pd(111) to Pd(110), i.e., the local electronic effect of the metals and the geometrical effect of the relevant transition states, are identified. Four distinct Brønsted-Evans-Polanyi (BEP) relations are identified for the three types of bond scission (C-H, C-O, and C-C) if we consider Pd(111) and Pd(110) as a whole, one for C-H bond scission, one for C-O bond scission, and two for C-C bond scission.

  10. Controlled atom transfer radical polymerization of MMA onto the surface of high-density functionalized graphene oxide.

    Science.gov (United States)

    Kumar, Mukesh; Chung, Jin Suk; Hur, Seung Hyun

    2014-01-01

    We report on the grafting of poly(methyl methacrylate) (PMMA) onto the surface of high-density functionalized graphene oxides (GO) through controlled radical polymerization (CRP). To increase the density of surface grafting, GO was first diazotized (DGO), followed by esterification with 2-bromoisobutyryl bromide, which resulted in an atom transfer radical polymerization (ATRP) initiator-functionalized DGO-Br. The functionalized DGO-Br was characterized by X-ray photoelectron spectroscopy (XPS), Raman, and XRD patterns. PMMA chains were then grafted onto the DGO-Br surface through a 'grafting from' technique using ATRP. Gel permeation chromatography (GPC) results revealed that polymerization of methyl methacrylate (MMA) follows CRP. Thermal studies show that the resulting graphene-PMMA nanocomposites have higher thermal stability and glass transition temperatures (T g) than those of pristine PMMA.

  11. UV-Vis optoelectronic properties of α-SnWO4: A comparative experimental and density functional theory based study

    KAUST Repository

    Ziani, Ahmed

    2015-09-03

    We report a combined experimental and theoretical study on the optoelectronic properties of α-SnWO4 for UV-Vis excitation. The experimentally measured values for thin films were systematically compared with high-accuracy density functional theory and density functional perturbation theory using the HSE06 functional. The α-SnWO4 material shows an indirect bandgap of 1.52 eV with high absorption coefficient in the visible-light range (>2 × 105 cm−1). The results show relatively high dielectric constant (>30) and weak diffusion properties (large effective masses) of excited carriers.

  12. Meltwater storage in low-density near-surface bare ice in the Greenland ice sheet ablation zone

    Directory of Open Access Journals (Sweden)

    M. G. Cooper

    2018-03-01

    Full Text Available We document the density and hydrologic properties of bare, ablating ice in a mid-elevation (1215 m a.s.l. supraglacial internally drained catchment in the Kangerlussuaq sector of the western Greenland ice sheet. We find low-density (0.43–0.91 g cm−3, μ = 0.69 g cm−3 ice to at least 1.1 m depth below the ice sheet surface. This near-surface, low-density ice consists of alternating layers of water-saturated, porous ice and clear solid ice lenses, overlain by a thin (< 0.5 m, even lower density (0.33–0.56 g cm−3, μ = 0.45 g cm−3 unsaturated weathering crust. Ice density data from 10 shallow (0.9–1.1 m ice cores along an 800 m transect suggest an average 14–18 cm of specific meltwater storage within this low-density ice. Water saturation of this ice is confirmed through measurable water levels (1–29 cm above hole bottoms, μ = 10 cm in 84 % of cryoconite holes and rapid refilling of 83 % of 1 m drilled holes sampled along the transect. These findings are consistent with descriptions of shallow, depth-limited aquifers on the weathered surface of glaciers worldwide and confirm the potential for substantial transient meltwater storage within porous low-density ice on the Greenland ice sheet ablation zone surface. A conservative estimate for the  ∼  63 km2 supraglacial catchment yields 0.009–0.012 km3 of liquid meltwater storage in near-surface, porous ice. Further work is required to determine if these findings are representative of broader areas of the Greenland ice sheet ablation zone, and to assess the implications for sub-seasonal mass balance processes, surface lowering observations from airborne and satellite altimetry, and supraglacial runoff processes.

  13. The SAMI Galaxy Survey: Gravitational Potential and Surface Density Drive Stellar Populations. I. Early-type Galaxies

    Science.gov (United States)

    Barone, Tania M.; D’Eugenio, Francesco; Colless, Matthew; Scott, Nicholas; van de Sande, Jesse; Bland-Hawthorn, Joss; Brough, Sarah; Bryant, Julia J.; Cortese, Luca; Croom, Scott M.; Foster, Caroline; Goodwin, Michael; Konstantopoulos, Iraklis S.; Lawrence, Jon S.; Lorente, Nuria P. F.; Medling, Anne M.; Owers, Matt S.; Richards, Samuel N.

    2018-03-01

    The well-established correlations between the mass of a galaxy and the properties of its stars are considered to be evidence for mass driving the evolution of the stellar population (SP). However, for early-type galaxies (ETGs), we find that g ‑ i color and stellar metallicity [Z/H] correlate more strongly with gravitational potential Φ than with mass M, whereas SP age correlates best with surface density Σ. Specifically, for our sample of 625 ETGs with integral-field spectroscopy from the Sydney-AAO Multi-object Integral-field Galaxy Survey, compared to correlations with mass, the color–Φ, [Z/H]–Φ, and age–Σ relations show both a smaller scatter and a lower residual trend with galaxy size. For the star formation duration proxy [α/Fe], we find comparable results for trends with Φ and Σ, with both being significantly stronger than the [α/Fe]–M relation. In determining the strength of a trend, we analyze both the overall scatter, and the observational uncertainty on the parameters, in order to compare the intrinsic scatter in each correlation. These results lead us to the following inferences and interpretations: (1) the color–Φ diagram is a more precise tool for determining the developmental stage of the SP than the conventional color–mass diagram; and (2) gravitational potential is the primary regulator of global stellar metallicity, via its relation to the gas escape velocity. Furthermore, we propose the following two mechanisms for the age and [α/Fe] relations with Σ: (a) the age–Σ and [α/Fe]–Σ correlations arise as results of compactness-driven quenching mechanisms; and/or (b) as fossil records of the {{{Σ }}}SFR}\\propto {{{Σ }}}gas} relation in their disk-dominated progenitors.

  14. Prediction of Carbohydrate Binding Sites on Protein Surfaces with 3-Dimensional Probability Density Distributions of Interacting Atoms

    Science.gov (United States)

    Tsai, Keng-Chang; Jian, Jhih-Wei; Yang, Ei-Wen; Hsu, Po-Chiang; Peng, Hung-Pin; Chen, Ching-Tai; Chen, Jun-Bo; Chang, Jeng-Yih; Hsu, Wen-Lian; Yang, An-Suei

    2012-01-01

    Non-covalent protein-carbohydrate interactions mediate molecular targeting in many biological processes. Prediction of non-covalent carbohydrate binding sites on protein surfaces not only provides insights into the functions of the query proteins; information on key carbohydrate-binding residues could suggest site-directed mutagenesis experiments, design therapeutics targeting carbohydrate-binding proteins, and provide guidance in engineering protein-carbohydrate interactions. In this work, we show that non-covalent carbohydrate binding sites on protein surfaces can be predicted with relatively high accuracy when the query protein structures are known. The prediction capabilities were based on a novel encoding scheme of the three-dimensional probability density maps describing the distributions of 36 non-covalent interacting atom types around protein surfaces. One machine learning model was trained for each of the 30 protein atom types. The machine learning algorithms predicted tentative carbohydrate binding sites on query proteins by recognizing the characteristic interacting atom distribution patterns specific for carbohydrate binding sites from known protein structures. The prediction results for all protein atom types were integrated into surface patches as tentative carbohydrate binding sites based on normalized prediction confidence level. The prediction capabilities of the predictors were benchmarked by a 10-fold cross validation on 497 non-redundant proteins with known carbohydrate binding sites. The predictors were further tested on an independent test set with 108 proteins. The residue-based Matthews correlation coefficient (MCC) for the independent test was 0.45, with prediction precision and sensitivity (or recall) of 0.45 and 0.49 respectively. In addition, 111 unbound carbohydrate-binding protein structures for which the structures were determined in the absence of the carbohydrate ligands were predicted with the trained predictors. The overall

  15. Anatomy of the Andean subduction zone: three-dimensional density model upgraded and compared against global-scale models

    Science.gov (United States)

    Tassara, Andrés.; Echaurren, Andrés.

    2012-04-01

    We present an upgraded version of a previously published 3-D density model of the Andean subduction zone between 18°S and 45°S. This model consists of 3-D bodies of constant density, which geometry is constrained by independent seismic data and is triangulated from vertical cross-sections. These bodies define the first-order morphology and internal structure of the subducted Nazca slab and South American Plate. The new version of the density model results after forward modelling the Bouguer anomaly as computed from the most recent version of the Earth Gravitational Model (EGM2008). The 3-D density model incorporates new seismic information to better constrain the geometry of the subducted slab and continental Moho (CMH) and has a trench-parallel resolution doubling the resolution of the previous model. As an example of the potential utility of our model, we compare the geometry of the subducted slab and CMH against the corresponding global models Slab1.0 and Crust2.0, respectively. This exercise demonstrates that, although global models provide a good first-order representation of the slab and upper-plate crustal geometries, they show large discrepancies (up to ±40 km) with our upgraded model for some well-constrained areas. The geometries of the slab, lithosphere-asthenosphere boundary below the continent, CMH and intracrustal density discontinuity that we present here as Supporting Information can be used to study Andean geodynamic processes from a wide range of quantitative approaches.

  16. Poloidal density variation of impurities in a rotating tokamak plasma - flux surface coordinates and effect on transport coefficients

    International Nuclear Information System (INIS)

    Romanelli, M.

    1999-09-01

    The poloidal variation of impurity densities over magnetic surfaces brings about an enhancement of neoclassical transport coefficients, as shown by Romanelli and Ottaviani for impurities in the Pfirsch Schlueter regime and by Helander for particles in the banana-plateau regime, both in a large aspect ratio tokamak. The same effect will occur in a finite aspect ratio tokamak and therefore it is considered to be relevant for inclusion in transport codes for comparison with the experimental measurements of impurity transport. Here an expression for the impurity-density poloidal-variation generated by the fast toroidal rotation of the plasma column is presented in general coordinates. (author)

  17. Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect.

    Science.gov (United States)

    Piyanzina, Irina; Minisini, Benoit; Tayurskii, Dmitrii; Bardeau, Jean-François

    2015-02-01

    Density functional theory (DFT) calculations have been used to investigate the structural properties, dipole moments, polarizabilities, Gibbs energies, hardness, electronegativity, HOMO/LUMO energies, and chemical potentials of trans and cis configurations of eight para-substituted azobenzene derivatives. All properties have been obtained using the B3LYP functional and 6-31++G(d,p) basis set. The planar structures have been obtained for all optimized trans configurations. The energy difference between trans and cis configurations for considered derivatives was found to be between 64.2-73.1 kJ/mole. It has been obtained that the p-aminodiazo-benzene (ADAB) has the difference in the dipole moments between trans and cis forms higher than for trans and cis azobenzene.

  18. Comparative quantified tissue characterisation of liver by ultrasound and its density by CT

    International Nuclear Information System (INIS)

    Zendel, W.; Wakat, P.; Fischer, G.; Treisch, J.; Langer, R.

    1989-01-01

    A defined region of the right lobe of the liver was measured by grey scale analysis based on similar presets according to a manual input of a Region of Interest (ROI). During 20 days, the livers of healthy subjects were tested by this method in order to test the reproducibility of the results. By prospective studied, the livers of 30 patients were examined by ultrasound and CT regarding the determination of the extent of their fatty liver disease. The value of the density of liver was determined in Hounsfield units (HU). Both methods lead to parameters that characterise the fatty content of the liver. Statistic analysis shows acceptable correlation of both methods. By means of grey scale analysis in ultrasound measurements it it possible to estimate the extent of the fatty content of liver. (orig.) [de

  19. Comparative hydraulic architecture of tropical tree species representing a range of successional stages and wood density.

    Science.gov (United States)

    McCulloh, Katherine A; Meinzer, Frederick C; Sperry, John S; Lachenbruch, Barbara; Voelker, Steven L; Woodruff, David R; Domec, Jean-Christophe

    2011-09-01

    Plant hydraulic architecture (PHA) has been linked to water transport sufficiency, photosynthetic rates, growth form and attendant carbon allocation. Despite its influence on traits central to conferring an overall competitive advantage in a given environment, few studies have examined whether key aspects of PHA are indicative of successional stage, especially within mature individuals. While it is well established that wood density (WD) tends to be lower in early versus late successional tree species, and that WD can influence other aspects of PHA, the interaction of WD, successional stage and the consequent implications for PHA have not been sufficiently explored. Here, we studied differences in PHA at the scales of wood anatomy to whole-tree hydraulic conductance in species in early versus late successional Panamanian tropical forests. Although the trunk WD was indistinguishable between the successional groups, the branch WD was lower in the early successional species. Across all species, WD correlated negatively with vessel diameter and positively with vessel packing density. The ratio of branch:trunk vessel diameter, branch sap flux and whole-tree leaf-specific conductance scaled negatively with branch WD across species. Pioneer species showed greater sap flux in branches than in trunks and a greater leaf-specific hydraulic conductance, suggesting that pioneer species can move greater quantities of water at a given tension gradient. In combination with the greater water storage capacitance associated with lower WD, these results suggest these pioneer species can save on the carbon expenditure needed to build safer xylem and instead allow more carbon to be allocated to rapid growth.

  20. Ni-Doping Effects on Oxygen Removal from an Orthorhombic Mo 2 C (001) Surface: A Density Functional Theory Study

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Mingxia [Department; Cheng, Lei [Materials; Choi, Jae-Soon [Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, TN 37831, Unites States; Liu, Bin [Department; Curtiss, Larry A. [Materials; Assary, Rajeev S. [Materials

    2018-01-11

    Density functional theory (DFT) calculations were used to investigate the effect of Ni dopants on the removal of chemisorbed oxygen (O*) from the Mo-terminated (T-Mo) and C-terminated (Tc) Mo2C(001) surfaces. The removal of adsorbed oxygen from the catalytic site is essential to maintain the long-term activity and selectivity of the carbide catalysts in the deoxygenation process related to bio-oil stabilization and upgrading. In this contribution, the computed reaction energetics and reaction barriers of O* removal were compared among undoped and Ni-doped Mo2C(001) surfaces. The DFT calculations indicate that selected Ni-doped surfaces such as Ni adsorbed on T-Mo and Tc Mo2C(001) surfaces enable weaker binding of important reactive intermediates (O*, OH*) compared to the undoped counterparts, which is beneficial for the O* removal from the catalyst surface. This study thus confirms the promoting effect of the Ni dopant on O* removal reaction on the T-Mo Mo2C(001) and Tc Mo2C(001) surfaces. This computational prediction has been confirmed by the temperature-programmed reduction profiles of Mo2C and Ni-doped Mo2C catalysts, which had been passivated and stored in an oxygen environment.

  1. Comparative study of NO removal in surface-plasma and volume-plasma reactors based on pulsed corona discharges.

    Science.gov (United States)

    Malik, Muhammad Arif; Kolb, Juergen F; Sun, Yaohong; Schoenbach, Karl H

    2011-12-15

    Nitric oxide (NO) conversion has been studied for two different types of atmospheric-pressure pulsed-corona discharges, one generates a surface-plasma and the other provides a volume-plasma. For both types of discharges the energy cost for NO removal increases with decreasing oxygen concentration and initial concentration of NO. However, the energy cost for volume plasmas for 50% NO removal, EC(50), from air was found to be 120 eV/molecule, whereas for the surface plasma, it was only 70 eV/molecule. A smaller difference in energy cost, but a higher efficiency for removal of NO was obtained in a pure nitrogen atmosphere, where NO formation is restricted due to the lack of oxygen. For the volume plasma, EC(50) in this case was measured at 50 eV/molecule, and for the surface plasma it was 40 eV/molecule. Besides the higher NO removal efficiency of surface plasmas compared to volume plasmas, the energy efficiency of surface-plasmas was found to be almost independent of the amount of electrical energy deposited in the discharge, whereas the efficiency for volume plasmas decreases considerably with increasing energy. This indicates the possibility of operating surface plasma discharges at high energy densities and in more compact reactors than conventional volume discharges. Published by Elsevier B.V.

  2. Separation of density and viscosity influence on liquid-loaded surface acoustic wave devices

    Science.gov (United States)

    Herrmann, F.; Hahn, D.; Büttgenbach, S.

    1999-05-01

    Love-mode sensors are reported for separate measurement of liquid density and viscosity. They combine the general merits of Love-mode devices, e.g., ease of sensitivity adjustment and robustness, with a highly effective procedure of separate determination of liquid density and viscosity. A model is proposed to describe the frequency response of the devices to liquid loading. Moreover, design rules are given for further optimization and sensitivity enhancement.

  3. Abnormal changes in the density of thermal neutron flux in biocenoses near the earth surface.

    Science.gov (United States)

    Plotnikova, N V; Smirnov, A N; Kolesnikov, M V; Semenov, D S; Frolov, V A; Lapshin, V B; Syroeshkin, A V

    2007-04-01

    We revealed an increase in the density of thermal neutron flux in forest biocenoses, which was not associated with astrogeophysical events. The maximum spike of this parameter in the biocenosis reached 10,000 n/(sec x m2). Diurnal pattern of the density of thermal neutron flux depended only on the type of biocenosis. The effects of biomodulation of corpuscular radiation for balneology are discussed.

  4. Comparative time-courses of copper-ion-mediated protein and lipid oxidation in low-density lipoprotein

    DEFF Research Database (Denmark)

    Knott, Heather M; Baoutina, Anna; Davies, Michael Jonathan

    2002-01-01

    -courses of lipid and protein oxidation during copper-ion-mediated oxidation of low-density lipoprotein. We show that there is an early, lipid-mediated loss of 40-50% of the Trp residues of the apoB100 protein. There is no comparable loss over an identical period during the copper-ion-mediated oxidation of lipid......Free radicals damage both lipids and proteins and evidence has accumulated for the presence of both oxidised lipids and proteins in aged tissue samples as well as those from a variety of pathologies including atherosclerosis, diabetes, and Parkinson's disease. Oxidation of the protein and lipid...... moieties of low-density lipoprotein is of particular interest due to its potential role in the unregulated uptake of lipids and cholesterol by macrophages; this may contribute to the initial stage of foam cell formation in atherosclerosis. In the study reported here, we examined the comparative time...

  5. Fingerprint ridge density in the Argentinean population and its application to sex inference: A comparative study.

    Science.gov (United States)

    Rivaldería, Noemí; Sánchez-Andrés, Ángeles; Alonso-Rodríguez, Concepción; Dipierri, José E; Gutiérrez-Redomero, Esperanza

    2016-02-01

    Fingerprint ridge density (RD) is known to vary according to sex and population, and such variation can be used for forensic purposes. The aim of this study was to analyze the fingerprint RD of two samples of the Argentinean population in order to assess their topological, digital, bilateral, sexual, and population differences for subsequent application in the inference of sex. Data were collected from the fingerprints of 172 individuals from the Buenos Aires province and 163 from the Chubut province. RD was assessed for three different count areas for all 10 fingers of each individual. In both sexes and both samples, significant differences among areas were obtained, so that radial-RD>ulnar-RD>proximal-RD. Females presented greater RD than males in all areas and on all fingers. Regarding population differences, no significant differences were found between the Buenos Aires and Chubut samples (except for proximal RD in males). However, both samples showed RD significantly different from that of the Jujuy province. The application of Bayes' theorem allowed for the identification of an RD threshold for discrimination of sexes in these Argentinean samples. In conclusion females consistently exhibit narrower epidermal ridges than males, which may evidence a universal pattern of sexual dimorphism in this trait that can be useful in forensics in the identification of individuals. Copyright © 2015 Elsevier GmbH. All rights reserved.

  6. Dipole moments associated with edge atoms; a comparative study on stepped Pt, Au and W surfaces

    International Nuclear Information System (INIS)

    Besocke, K.; Krahl-Urban, B.; Wagner, H.

    1977-01-01

    Work function measurements have been performed on stepped Pt and Au surfaces with (111) terraces and on W surfaces with (110) terraces. In each case the work function decreases linearly with increasing step density and depends on the step orientation. The work function changes are attributed to dipole moments associated with the step edges. The dipole moments per unit step length are larger for open edge structures than for densely packed ones. The dipole moments for Pt are about twice as large as for Au and W. (Auth.)

  7. School playground surfacing and arm fractures in children: a cluster randomized trial comparing sand to wood chip surfaces.

    Directory of Open Access Journals (Sweden)

    Andrew W Howard

    2009-12-01

    Full Text Available The risk of playground injuries, especially fractures, is prevalent in children, and can result in emergency room treatment and hospital admissions. Fall height and surface area are major determinants of playground fall injury risk. The primary objective was to determine if there was a difference in playground upper extremity fracture rates in school playgrounds with wood fibre surfacing versus granite sand surfacing. Secondary objectives were to determine if there were differences in overall playground injury rates or in head injury rates in school playgrounds with wood fibre surfacing compared to school playgrounds with granite sand surfacing.The cluster randomized trial comprised 37 elementary schools in the Toronto District School Board in Toronto, Canada with a total of 15,074 students. Each school received qualified funding for installation of new playground equipment and surfacing. The risk of arm fracture from playground falls onto granitic sand versus onto engineered wood fibre surfaces was compared, with an outcome measure of estimated arm fracture rate per 100,000 student-months. Schools were randomly assigned by computer generated list to receive either a granitic sand or an engineered wood fibre playground surface (Fibar, and were not blinded. Schools were visited to ascertain details of the playground and surface actually installed and to observe the exposure to play and to periodically monitor the depth of the surfacing material. Injury data, including details of circumstance and diagnosis, were collected at each school by a prospective surveillance system with confirmation of injury details through a validated telephone interview with parents and also through collection (with consent of medical reports regarding treated injuries. All schools were recruited together at the beginning of the trial, which is now closed after 2.5 years of injury data collection. Compliant schools included 12 schools randomized to Fibar that installed

  8. Silicone Implants with Smooth Surfaces Induce Thinner but Denser Fibrotic Capsules Compared to Those with Textured Surfaces in a Rodent Model.

    Directory of Open Access Journals (Sweden)

    Sebastian Fischer

    Full Text Available Capsular contracture is the most frequent long-term complication after implant-based breast reconstruction or augmentation. The aim of this study was to evaluate the impact of implant surface properties on fibrotic capsule formation in an animal model.Twenty-four rats received 1 scaled down silicone implant each; 12 of the rats received implants with textured surfaces, and the other 12 received implants with smooth surfaces. After 60 and 120 days, rats in each group underwent 7-Tesla Magnetic Resonance Imaging (MRI and high-resolution ultrasound (HR-US, and specimens of the capsules were acquired and used to measure capsule thickness through histology, collagen density through picro sirius red staining, and analyses of expression of pro-fibrotic and inflammatory genes (Collagen1-4, TGFb1, TGFb3, Smad3, IL4, IL10, IL13, CD68 through qRT-PCR. Furthermore, MRI data were processed to obtain capsule volume and implant surface area.On day 60, histology and HR-US showed that fibrotic capsules were significantly thicker in the textured implant group with respect to the smooth implant group (p<0.05. However, this difference did not persist on day 120 (p=0.56. Capsule thickness decreased significantly over the study period in both smooth and textured implant groups (p<0.05. Thickness measurements were substantiated by MRI analysis and volumes changed accordingly. Implant surface area did not vary between study dates, but it was different between implant types. On day 60, the density of collagen in the fibrotic capsules was significantly lower in the textured implant group with respect to the smooth group (p<0.05, but again this difference did not persist on day 120 (p=0.67. Collagen 1 and CD68 were respectively over- and under expressed in the textured implant group on day 60. Significant differences in the expression of other genes were not observed.Silicone implants with textured surfaces led to temporarily thicker but less dense fibrotic capsules

  9. Initial oxidation of gallium arsenide (001)-β2(2 x 4) surface using density functional theory.

    Science.gov (United States)

    Kim, Dae-Hee; Kim, Dae-Hyun; Kim, Yeong-Cheol

    2014-10-01

    The initial oxidation of a gallium arsenide (001)-β2(2 x 4) surface with an oxygen molecule was investigated using density functional theory. The oxygen molecule was adsorbed on the surface without any energy barrier. The dissociation of the oxygen molecule on the first arsenic layer had two dissociation paths; the inter-dimer and intra-dimer. The inter-dimer dissociation was the dominant dissociation path based on the energy barriers. The two dissociated oxygen atoms preferred breaking the arsenic-gallium back-bond to form arsenic-oxygen-gallium bonds. Our results are in good agreement with literature of the scanning tunneling microscope study.

  10. Ammonia synthesis over a Ru(0001) surface studied by density functional calculations

    DEFF Research Database (Denmark)

    Logadottir, Ashildur; Nørskov, Jens Kehlet

    2003-01-01

    In this paper we present DFT studies of all the elementary steps in the synthesis of ammonia from gaseous hydrogen and nitrogen over a ruthenium crystal. The stability and configurations of intermediates in the ammonia synthesis over a Ru(0001) surface have been investigated, both over a flat...... surface and over a stepped surface. The calculations show that the step sites on the surface are much more reactive than the terrace sites. The DFT results are then used to study the mechanism of promotion by alkalies over the Ru(0001) and to determine the rate-determining step in the synthesis of ammonia...

  11. Do galaxy global relationships emerge from local ones? The SDSS IV MaNGA surface mass density-metallicity relation

    Science.gov (United States)

    Barrera-Ballesteros, Jorge K.; Heckman, Timothy M.; Zhu, Guangtun B.; Zakamska, Nadia L.; Sánchez, Sebastian F.; Law, David; Wake, David; Green, Jenny E.; Bizyaev, Dmitry; Oravetz, Daniel; Simmons, Audrey; Malanushenko, Elena; Pan, Kaike; Roman Lopes, Alexandre; Lane, Richard R.

    2016-12-01

    We present the stellar surface mass density versus gas metallicity (Σ*-Z) relation for more than 500 000 spatially resolved star-forming resolution elements (spaxels) from a sample of 653 disc galaxies included in the SDSS IV MaNGA survey. We find a tight relation between these local properties, with higher metallicities as the surface density increases. This relation extends over three orders of magnitude in the surface mass density and a factor of 4 in metallicity. We show that this local relationship can simultaneously reproduce two well-known properties of disc galaxies: their global mass-metallicity relationship and their radial metallicity gradients. We also find that the Σ*-Z relation is largely independent of the galaxy's total stellar mass and specific star formation rate (sSFR), except at low stellar mass and high sSFR. These results suggest that in the present-day universe local properties play a key role in determining the gas-phase metallicity in typical disc galaxies.

  12. High-Density modification of H-Terminated Si(111) surfaces using Short-Chain Alkynes

    NARCIS (Netherlands)

    Pujari, Sidharam P.; Filippov, Alexei D.; Gangarapu, Satesh; Zuilhof, Han

    2017-01-01

    H-Si(111)-terminated surfaces were alkenylated via two routes: Through a novel one-step gas-phase hydrosilylation reaction with short alkynes (C3 to C6) and for comparison via a two-step chlorination and Grignard alkenylation process. All modified surfaces were characterized by static water contact

  13. On Comparing Precision Orbit Solutions of Geodetic Satellites Given Several Atmospheric Density Models

    Science.gov (United States)

    2014-08-01

    orbits the geodetic satellites LARETS, STARLETTE and STELLA . By comparing predictive orbits to fitted orbits for each satellite using a several...Table 1. Nominal Orbital Elements for STARLETTE Element Nominal Value Semi-major Axis 7, 190 km Eccentricity 0.0206 Inclination 49.83o STELLA CNES...Earth’s gravitational variations at different latitudes.17 STELLA is similarly well suited to study atmospheric drag effects. The nominal orbital

  14. Density-functional study of the CO adsorption on the ferromagnetic fcc Co(001) film surface

    Czech Academy of Sciences Publication Activity Database

    Pick, Štěpán

    2010-01-01

    Roč. 604, 3-4 (2010), s. 265-268 ISSN 0039-6028 Institutional research plan: CEZ:AV0Z40400503 Keywords : Density functional calculations * chemisorption * magnetic films Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.010, year: 2010

  15. Influence of surface composition and density on electron inelastic mean free paths in Ge

    Czech Academy of Sciences Publication Activity Database

    Lesiak, B.; Jablonski, A.; Zemek, Josef; Jiříček, Petr; Pavluch, J.

    2002-01-01

    Roč. 33, - (2002), s. 381-393 ISSN 0142-2421 R&D Projects: GA ČR GA202/02/0237 Institutional research plan: CEZ:AV0Z1010914 Keywords : EPES * IMFP * Ge * composition * density * chemical bonding state Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.071, year: 2002

  16. Bone mineral density in lifelong trained male football players compared with young and elderly untrained men

    DEFF Research Database (Denmark)

    Hagman, Marie; Helge, Eva Wulff; Hornstrup, Therese

    2018-01-01

    001) BMD in all femoral regions and total proximal femur in both legs compared to UY. The whole-body DXA scan confirmed these results, with FTE showing similar whole-body BMD and 7.9% higher (p 0.05) leg BMD compared to UY, and with FTY having 9.6% higher (p 001) whole-body BMD and 18.2...... men. Methods: One hundred and forty healthy, non-smoking men participated in the study, including lifelong trained football players (FTE, n = 35) aged 65-80 years, elite football players (FTY, n = 35) aged 18-30 years, as well as untrained age-matched elderly (UE, n = 35) and young (UY, n = 35) men....... All participants underwent a regional Dual-Energy X-ray Absorptiometry (DXA) scan of the proximal femur and a whole-body DXA scan to determine BMD. From a resting blood sample, the bone turnover markers (BTMs) osteocalcin, carboxy-terminal type-1 collagen crosslinks (CTX-1), procollagen type-1 amino...

  17. Multiple epitope presentation and surface density control enabled by chemoselective immobilization lead to enhanced performance in IgE-binding fingerprinting on peptide microarrays.

    Science.gov (United States)

    Gori, Alessandro; Cretich, Marina; Vanna, Renzo; Sola, Laura; Gagni, Paola; Bruni, Giulia; Liprino, Marta; Gramatica, Furio; Burastero, Samuele; Chiari, Marcella

    2017-08-29

    Multiple ligand presentation is a powerful strategy to enhance the affinity of a probe for its corresponding target. A promising application of this concept lies in the analytical field, where surface immobilized probes interact with their corresponding targets in the context of complex biological samples. Here we investigate the effect of multiple epitope presentation (MEP) in the challenging context of IgE-detection in serum samples using peptide microarrays, and evaluate the influence of probes surface density on the assay results. Using the milk allergen alpha-lactalbumin as a model, we have synthesized three immunoreactive epitope sequences in a linear, branched and tandem form and exploited a chemoselective click strategy (CuAAC) for their immobilization on the surface of two biosensors, a microarray and an SPR chip both modified with the same clickable polymeric coating. We first demonstrated that a fine tuning of the surface peptide density plays a crucial role to fully exploit the potential of oriented and multiple peptide display. We then compared the three multiple epitope presentations in a microarray assay using sera samples from milk allergic patients, confirming that a multiple presentation, in particular that of the tandem construct, allows for a more efficient characterization of IgE-binding fingerprints at a statistically significant level. To gain insights on the binding parameters that characterize antibody/epitopes affinity, we selected the most reactive epitope of the series (LAC1) and performed a Surface Plasmon Resonance Imaging (SPRi) analysis comparing different epitope architectures (linear versus branched versus tandem). We demonstrated that the tandem peptide provides an approximately twofold increased binding capacity with respect to the linear and branched peptides, that could be attributed to a lower rate of dissociation (K d ). Copyright © 2017 Elsevier B.V. All rights reserved.

  18. Effects of surface shape on the geometry and surface topography of the melt pool in low-power density laser melting

    KAUST Repository

    Kim, Youngdeuk

    2011-04-15

    The quantitative correlations between workpiece volume and melt pool geometry, as well as the flow and thermal features of the melt pool are established. Thermocapillary convections in melt pool with a deformable free surface are investigated with respect to surface shape and laser intensity. When the contact angle between the tangent to the top surface and the vertical wall at the hot center is acute, the free surface flattens, compared with that of the initial free surface. Otherwise, the free surface forms a bowl-like shape with a deep crater and a low peripheral rim when the contact angle at the hot center is obtuse. Increasing the workpiece volume at a fixed laser intensity and a negative radial height gradient cause linear decreases in the geometric size and magnitude of flow and temperature of the melt pool. Conversely, linear increases are observed with a positive radial height gradient. © 2011 American Institute of Chemical Engineers (AIChE).

  19. Analysis of High-Density Surface EMG and Finger Pressure in the Left Forearm of Violin Players: A Feasibility Study.

    Science.gov (United States)

    Cattarello, Paolo; Merletti, Roberto; Petracca, Francesco

    2017-09-01

    Wrist and finger flexor muscles of the left hand were evaluated using high-density surface EMG (HDsEMG) in 17 violin players. Pressure sensors also were mounted below the second string of the violin to evaluate, simultaneously, finger pressure. Electrode grid size was 110x70 mm (12x8 electrodes with interelectrode distance=10 mm and Ø=3 mm). The study objective was to observe the activation patterns of these muscles while the violinists sequentially played four notes--SI (B), DO# (C#), RE (D), MI (E)--at 2 bows/s (one bow up in 0.5 s and one down in 0.5 s) and 4 bows/s on the second string, while producing a constant (CONST) or ramp (RAMP) sound volume. HDsEMG images obtained while playing the notes were compared with those obtained during isometric radial or ulnar flexion of the wrist or fingers. Two image descriptors provided information on image differences. Results showed that the technique was reliable and provided reliable signals, and that recognizably different sEMG images could be associated with the four notes tested, despite the variability within and between subjects playing the same note. sEMG activity of the left hand muscles and pressure on the string in the RAMP task were strongly affected in some individuals by the sound volume (controlled by the right hand) and much less in other individuals. These findings question whether there is an individual or generally optimal way of pressing violin strings with the left hand. The answer to this question might substantially modify the teaching of string instruments.

  20. A free-surface hydrodynamic model for density-stratified flow in the weakly to strongly non-hydrostatic regime

    International Nuclear Information System (INIS)

    Shen, Colin Y.; Evans, Thomas E.

    2004-01-01

    A non-hydrostatic density-stratified hydrodynamic model with a free surface has been developed from the vorticity equations rather than the usual momentum equations. This approach has enabled the model to be obtained in two different forms, weakly non-hydrostatic and fully non-hydrostatic, with the computationally efficient weakly non-hydrostatic form applicable to motions having horizontal scales greater than the local water depth. The hydrodynamic model in both its weakly and fully non-hydrostatic forms is validated numerically using exact nonlinear non-hydrostatic solutions given by the Dubriel-Jacotin-Long equation for periodic internal gravity waves, internal solitary waves, and flow over a ridge. The numerical code is developed based on a semi-Lagrangian scheme and higher order finite-difference spatial differentiation and interpolation. To demonstrate the applicability of the model to coastal ocean situations, the problem of tidal generation of internal solitary waves at a shelf-break is considered. Simulations carried out with the model obtain the evolution of solitary wave generation and propagation consistent with past results. Moreover, the weakly non-hydrostatic simulation is shown to compare favorably with the fully non-hydrostatic simulation. The capability of the present model to simulate efficiently relatively large scale non-hydrostatic motions suggests that the weakly non-hydrostatic form of the model may be suitable for application in a large-area domain while the computationally intensive fully non-hydrostatic form of the model may be used in an embedded sub-domain where higher resolution is needed

  1. Entropic solvation force between surfaces modified by grafted chains: a density functional approach

    Directory of Open Access Journals (Sweden)

    O. Pizio

    2010-01-01

    Full Text Available The behavior of a hard sphere fluid in slit-like pores with walls modified by grafted chain molecules composed of hard sphere segments is studied using density functional theory. The chains are grafted to opposite walls via terminating segments forming pillars. The effects of confinement and of "chemical" modification of pore walls on the entropic solvation force are investigated in detail. We observe that in the absence of adsorbed fluid the solvation force is strongly repulsive for narrow pores and attractive for wide pores. In the presence of adsorbed fluid both parts of the curve of the solvation force may develop oscillatory behavior dependent on the density of pillars, the number of segments and adsorption conditions. Also, the size ratio between adsorbed fluid species and chain segments is of importance for the development of oscillations. The choice of these parameters is crucial for efficient manipulation of the solvation force as desired for pores of different width.

  2. Randomized Clinical Trial Comparing Low DensityversusHigh Density Meshes in Patients with Bilateral Inguinal Hernia.

    Science.gov (United States)

    Carro, Jose Luis Porrero; Riu, Sol Villar; Lojo, Beatriz Ramos; Latorre, Lucia; Garcia, Maria Teresa Alonso; Pardo, Benito Alcaide; Naranjo, Oscar Bonachia; Herrero, Alberto Marcos; Cabezudo, Carlos Sanchez; Herreras, Esther Quiros

    2017-12-01

    We present a randomized clinical trial to compare postoperative pain, complications, feeling of a foreign body, and recurrence between heavyweight and lightweight meshes in patients with bilateral groin hernia. Sixty-seven patients with bilateral hernia were included in our study. In each patient, the side of the lightweight mesh was decided by random numbers table. Pain score was measured by visual analogue scale, on 1st, 3rd, 5th, and 7th postoperative day, and one year after the surgery. There were no statistically significative differences between both meshes in postoperative complications. About differences of pain average, there were statistically significant differences only on the 1st postoperative day (P <0.01) and the 7th postoperative day (P <0.05). In the review after a year, there were no statistically significative differences in any parameter. In our study, we did not find statistically significative differences between lightweight and heavyweight meshes in postoperative pain, complications, feeling of a foreign body, and recurrence, except pain on 1st and 7th postoperative day.

  3. Adsorption and dissociation of H2O on Al(1 1 1) surface by density functional theory calculation

    International Nuclear Information System (INIS)

    Guo, F.Y.; Long, C.G.; Zhang, J.; Zhang, Z.; Liu, C.H.; Yu, K.

    2015-01-01

    Highlights: • O 2 on Al(1 1 1) surface can spontaneously dissociate, but H 2 O can not. • H 2 O, OH and H on top sites are favorable on Al(1 1 1) surface. • O on the hollow (fcc) site is preferred. • O which plays a key role in the dissociate reaction of H 2 O. - Abstract: Using the first-principles calculations method based on the density functional theory, we systematically study the adsorption behavior of a single molecular H 2 O on a clean and a pre-adsorbed O atom Al(1 1 1) surface, and also its corresponding dissociation reactions. The equilibrium configuration on top, bridge, and hollow (fcc and hcp) site were determined by relaxation of the system relaxation. The adsorptions of H 2 O, OH and H on top sites are favorable on the Al(1 1 1) surface, while that of O on the hollow (fcc) site is preferred. The results show that the hydrogen atom dissociating from H 2 O needs a 248.32 kJ/mol of energy on clean Al(1 1 1) surface, while the dissociating energy decreases to 128.53 kJ/mol with the aid of the O absorption. On the other hand, these phenomena indicate that the dehydrogenated reaction energy barrier of the pre-adsorbed O on metal surface is lower than that of on a clean one, because O can promote the dehydrogenation of H 2 O

  4. Response- Surface Analysis for Evaluation of Competition in Different Densities of Sesame (Sesamum indicum and Bean (Phaseolus vulgaris Intercropping

    Directory of Open Access Journals (Sweden)

    A. Koocheki

    2014-12-01

    Full Text Available Response surface models predict crop yield based on crop density and this is an important tool for evaluation competition at different density and hence selection of optimum density based on yield. In order to study intra and inter specific competition in intercropping bean (Phaseolus vulgaris and sesame (Sesamum indicum, an experiment was conducted at the Agricultural Research Station, Ferdowsi University of Mashhad during the growing season of 2010. For this purpose a complete randomized block design with 3 replications and 16 treatments based on different densities of sesame and bean intercropping was used. The model predicted the maximum yield of an isolated plant of bean and sesame approximately 33 and 17g per plant respectively. The area associated with the maximum yield per plant in bean and sesame were 0.6 and 0.1 m2, respectively. Bean was the dominant competitor with respect to both grain and biomass, and competition coefficient was 0.35 and 0.3 for bean grain yield and bean biomass respectively. Intra-specific competition was more important than inter-specific competition for bean. Competition coefficient was 2.6 and 2.9 for sesame grain yield and biomass respectively. Intra-specific competition was much less important than Interspecific competition in sesame. The highest grain yield in bean (300 g m-2 was obtained of sole crop with density of 20 plants, and the highest sesame grain yield (195 g m-2 was obtained of sole crop with density of 40 plants, the highest land equivalent ratio (1.14 was obtained in intercropping of 20 plants of bean and 10 plants of sesame.

  5. Comparing electronic probes for volumetric water content of low-density feathermoss

    Science.gov (United States)

    Overduin, P.P.; Yoshikawa, K.; Kane, D.L.; Harden, J.W.

    2005-01-01

    Purpose - Feathermoss is ubiquitous in the boreal forest and across various land-cover types of the arctic and subarctic. A variety of affordable commercial sensors for soil moisture content measurement have recently become available and are in use in such regions, often in conjunction with fire-susceptibility or ecological studies. Few come supplied with calibrations suitable or suggested for soils high in organics. Aims to test seven of these sensors for use in feathermoss, seeking calibrations between sensor output and volumetric water content. Design/methodology/approach - Measurements from seven sensors installed in live, dead and burned feathermoss samples, drying in a controlled manner, were compared to moisture content measurements. Empirical calibrations of sensor output to water content were determined. Findings - Almost all of the sensors tested were suitable for measuring the moss sample water content, and a unique calibration for each sensor for this material is presented. Differences in sensor design lead to changes in sensitivity as a function of volumetric water content, affecting the spatial averaging over the soil measurement volume. Research limitations/implications - The wide range of electromagnetic sensors available include frequency and time domain designs with variations in wave guide and sensor geometry, the location of sensor electronics and operating frequency. Practical implications - This study provides information for extending the use of electromagnetic sensors to feathermoss. Originality/value - A comparison of volumetric water content sensor mechanics and design is of general interest to researchers measuring soil water content. In particular, researchers working in wetlands, boreal forests and tundra regions will be able to apply these results. ?? Emerald Group Publishing Limited.

  6. Fishery-independent surface abundance and density estimates of swordfish (Xiphias gladius) from aerial surveys in the Central Mediterranean Sea

    Science.gov (United States)

    Lauriano, Giancarlo; Pierantonio, Nino; Kell, Laurence; Cañadas, Ana; Donovan, Gregory; Panigada, Simone

    2017-07-01

    Fishery-independent surface density and abundance estimates for the swordfish were obtained through aerial surveys carried out over a large portion of the Central Mediterranean, implementing distance sampling methodologies. Both design- and model-based abundance and density showed an uneven occurrence of the species throughout the study area, with clusters of higher density occurring near converging fronts, strong thermoclines and/or underwater features. The surface abundance was estimated for the Pelagos Sanctuary for Mediterranean Marine Mammals in the summer of 2009 (n=1152; 95%CI=669.0-1981.0; %CV=27.64), the Sea of Sardinia, the Pelagos Sanctuary and the Central Tyrrhenian Sea for the summer of 2010 (n=3401; 95%CI=2067.0-5596.0; %CV=25.51), and for the Southern Tyrrhenian Sea during the winter months of 2010-2011 (n=1228; 95%CI=578-2605; %CV=38.59). The Mediterranean swordfish stock deserves special attention in light of the heavy fishing pressures. Furthermore, the unreliability of fishery-related data has, to date, hampered our ability to effectively inform long-term conservation in the Mediterranean Region. Considering that the European countries have committed to protect the resources and all the marine-related economic and social dynamics upon which they depend, the information presented here constitute useful data towards the international legal requirements under the Marine Strategy Framework Directory, the Common Fisheries Policy, the Habitats and Species Directive and the Directive on Maritime Spatial Planning, among the others.

  7. Density, viscosity, surface tension, and spectroscopic properties for binary system of 1,2-ethanediamine + diethylene glycol

    International Nuclear Information System (INIS)

    Li, Lihua; Zhang, Jianbin; Li, Qiang; Guo, Bo; Zhao, Tianxiang; Sha, Feng

    2014-01-01

    Graphical abstract: Excess property of the binary system 1,2-ethanediamine (EDA) + diethylene glycol (DEG). - Highlights: • Densities and viscosities of EDA + DEG at 298.15–318.150 K were listed. • Thermodynamics data of EDA + DEG at 298.15–318.15 K were calculated. • Surface tension of EDA + DEG at 298.15 K was measured. • Intermolecular interaction of EDA with DEG was discussed. - Abstract: This paper reports density and viscosity data at T = 298.15, 303.15, 308.15, 313.15, and 318.15 K and surface tension data at 298.15 K for the binary system 1,2-ethanediamine (EDA) + diethylene glycol (DEG) as a function of composition under atmospheric pressure. From the experimental density and viscosity data, the excess molar volume and viscosity deviation were calculated, and the results were fitted to a Redlich–Kister equation to obtain the coefficients and to estimate the standard deviations between the experimental and calculated quantities. Based on the kinematic viscosity data, enthalpy of activation for viscous flow, entropy of activation for the viscous flow, and Gibbs energies of activation of viscous flow were calculated. In addition, based on Fourier transform infrared spectra, UV–vis spectra, and electrical conductivity for the system EDA + DEG with various concentrations, intermolecular interaction of EDA with DEG was discussed

  8. Methane adsorption on the surface of a model of shale: A density functional theory study

    International Nuclear Information System (INIS)

    Zhu, Yuan-qiang; Su, Hong; Jing, Ya; Guo, Jianchun; Tang, Junlei

    2016-01-01

    Highlights: • The adsorption of methane on kerogen was investigated by DFT method with D3 dispersion correction. • Methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen. • The interaction energy with BSSE corrections is around 14 kJ mol −1 . • RDG gradient isosurface depicted the van der Waals interactions between methane and kerogen. • The adsorption of methane on kerogen slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. - Abstract: As a model of shale, one part of polycyclic aromatic ring was used to represent the kerogen surface with the structural heterogeneity. The adsorption mechanisms of methane on the surface of the kerogen were investigated by M06-2× functional with D3 dispersion correction. Nine stable adsorption sites and the orientations of methane (CH 4 ) on the surface of the kerogen were systematically considered. Information from different methods lead to the same conclusion that methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen rather than above the center of the six-membered rings. The interactions between methane and the surface of the kerogen are the van der Waals interactions. The interaction energies with the basis set superposition error (BSSE) corrections are around 14 kJ mol −1 at the M06-2×-D3/Jun-cc-pVDZ level. The RDG scatter graphs and the RDG gradient isosurface further illustrate that the interactions between methane and the surface of the kerogen belong to the van der Waals interactions. The weak interactions indicate that the adsorption of methane on the surface of the kerogen is physical adsorption and it slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. These results are helpful for the understanding of the microcosmic mechanism of methane–shale interactions and for the exploitation of shale gas.

  9. Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction

    DEFF Research Database (Denmark)

    Greeley, Jeffrey Philip; Nørskov, Jens Kehlet

    2009-01-01

    for the ORR but, with few exceptions, they are found to be thermodynamically unstable in the acidic environments typical of low-temperature fuel cells. The results suggest that, absent other thermodynamic or kinetic mechanisms to stabilize the alloys, surface alloys are unlikely to serve as useful ORR......, potential-dependent computational tests of the stability of these alloys in aqueous, acidic environments are presented. These activity and stability criteria are applied to a database of DFT calculations on nearly 750 binary transition metal surface alloys; of these, many are predicted to be active...

  10. Comparative efficacy of density gradient and swim-up methods of semen preparation in intrauterine insemination cycles.

    Science.gov (United States)

    Butt, Amjad; Chohan, Muhammad Arshad

    2016-08-01

    To see the efficacy of different methods of intrauterine insemination preparation for sperm recovery and conception rate. This prospective observational study was carried out at Chohan Reproduction and Assisted Fertility Treatment Centre, Lahore, Pakistan, from January 2014 to July 2014, and comprised infertile couples undergoing intrauterine insemination cycles. Method of sperm preparation for intrauterine insemination during super-ovulation was randomly assigned for swim-up and density gradient techniques. Total sperm count, percentage recovery of motile sperm count, conception rate and cycle fecundity (live births, miscarriages, ectopic pregnancy) were measured.Mean percentages of sperm recovery and motility were compared. SPSS 21 was used for data analysis. Of the 220 couples who underwent 440 cycles, 138(62.7%) suffered from primary infertility and 82(37.27%) from secondary infertility. The mean age of women was 31.75±5.47 years, while that of men was 35.78±5.27 years. Mean duration of infertility in these couples was 5.50±3.51 years. Intrauterine insemination was performed at the first attempt in 180(81.8%) couples, at the second attempt in 37(16.8%) and at the third attempt in 3(1.3%) couples. Mean percentage of sperm motility in post-preparation of density gradient procedure was 83.88±15.02 (day 1) and 84.02±18.51 (day 2) while in swim-up procedure it was 91.02±11.85 (day 1) and 92.28±9.89 (day 2). Mean percentage of sperm concentration after processing in density gradient procedure was higher than swim-up (p=0.368 day 1; p=0.225 day 2) but mean percentage of sperm motility in post-preparation of density gradient procedure was less than swim-up procedure (p=0.000 day 1; p=0.000 day 2). Recovery rates in density gradient were 50.89% on day 1 and 5 13% on day 2compared to 36.69% on day 1 and 37.5%on day 2in swim-up technique (p=0.02). Conception rate was 15%. Despite the difference in percentage recovery of motile sperms in different techniques, cycle

  11. Density profile evolution and nonequilibrium effects in partial and full spreading measurements of surface diffusion

    DEFF Research Database (Denmark)

    Nikunen, P.; Vattulainen, Ilpo Tapio; Ala-Nissila, T.

    2001-01-01

    in D-C(theta) depend on the initial density gradient and the initial state from which the spreading starts. To this end, we carry out extensive Monte Carlo simulations for a lattice-gas model of the O/W(110) system. Studies of submonolayer spreading from an initially ordered p(2x1) phase at theta = 1....../2 reveal that the spreading and diffusion rates in directions parallel and perpendicular to rows of oxygen atoms are significantly different within the ordered phase. Aside from this effect, we find that the degree of ordering in the initial phase has a relatively small impact on the overall behavior of D...

  12. Effect of the surface charge density on the creep of copper

    Science.gov (United States)

    Zhmakin, Yu. D.; Rybyanets, V. A.; Nevskii, S. A.; Gromov, V. E.

    2015-01-01

    The creep of polycrystalline copper under the action of high and low electric potentials is studied. At potentials of ±4 kV and ±5 V, the steady-state creep rate decreases, and the effect in the former case is weaker than in the latter by a factor of 2.5. This difference is caused by the fact that the charge density in the sample-capacitor bank system at the high electric potentials is lower than at the low potentials.

  13. Modification of surface properties of high and low density polyethylene by Ar plasma discharge

    Czech Academy of Sciences Publication Activity Database

    Švorčík, J.; Kolářová, K.; Slepička, P.; Macková, Anna; Novotná, M.; Hnatowicz, Vladimír

    2006-01-01

    Roč. 91, č. 6 (2006), s. 1219-1225 ISSN 0141-3910 R&D Projects: GA MŠk OC 527.100; GA MŠk 1P05OC014 Institutional research plan: CEZ:AV0Z10480505 Keywords : plasma polymer isation * surface modification Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.174, year: 2006

  14. Full charge-density calculation of the surface energy of metals

    DEFF Research Database (Denmark)

    Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt

    1994-01-01

    We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by mea...

  15. Extracting dielectric fixed charge density on highly doped crystalline-silicon surfaces using photoconductance measurements

    Science.gov (United States)

    To, A.; Hoex, B.

    2017-11-01

    A novel method for the extraction of fixed interface charge, Qf, and the surface recombination parameters, Sn0 and Sp0, from the injection-level dependent effective minority carrier lifetime measurements is presented. Unlike conventional capacitance-voltage measurements, this technique can be applied to highly doped surfaces provided the surface carrier concentration transitions into strong depletion or inversion with increased carrier injection. By simulating the injection level dependent Auger-corrected inverse lifetime curve of symmetrically passivated and diffused samples after sequential annealing and corona charging, it was revealed that Qf, Sn0, and Sp0 have unique signatures. Therefore, these important electronic parameters, in some instances, can independently be resolved. Furthermore, it was shown that this non-linear lifetime behaviour is exhibited on both p-type and n-type diffused inverted surfaces, by demonstrating the approach with phosphorous diffused n+pn+ structures and boron diffused p+np+ structures passivated with aluminium oxide (AlOx) and silicon nitride, respectively (SiNx). The results show that the approximation of a mid-gap Shockley-Read-Hall defect level with equal capture cross sections is able to, in the samples studied in this work, reproduce the observed injection level dependent lifetime behaviour.

  16. Influence of ion pairing in ionic liquids on electrical double layer structures and surface force using classical density functional approach.

    Science.gov (United States)

    Ma, Ke; Forsman, Jan; Woodward, Clifford E

    2015-05-07

    We explore the influence of ion pairing in room temperature ionic liquids confined by planar electrode surfaces. Using a coarse-grained model for the aromatic ionic liquid [C4MIM(+)][BF4 (-)], we account for an ion pairing component as an equilibrium associating species within a classical density functional theory. We investigated the resulting structure of the electrical double layer as well as the ensuing surface forces and differential capacitance, as a function of the degree of ion association. We found that the short-range structure adjacent to surfaces was remarkably unaffected by the degree of ion pairing, up to several molecular diameters. This was even the case for 100% of ions being paired. The physical implications of ion pairing only become apparent in equilibrium properties that depend upon the long-range screening of charges, such as the asymptotic behaviour of surface forces and the differential capacitance, especially at low surface potential. The effect of ion pairing on capacitance is consistent with their invocation as a source of the anomalous temperature dependence of the latter. This work shows that ion pairing effects on equilibrium properties are subtle and may be difficult to extract directly from simulations.

  17. MODELING THE ANOMALY OF SURFACE NUMBER DENSITIES OF GALAXIES ON THE GALACTIC EXTINCTION MAP DUE TO THEIR FIR EMISSION CONTAMINATION

    Energy Technology Data Exchange (ETDEWEB)

    Kashiwagi, Toshiya; Suto, Yasushi; Taruya, Atsushi; Yahata, Kazuhiro [Department of Physics, The University of Tokyo, Tokyo 113-0033 (Japan); Kayo, Issha [Department of Physics, Toho University, Funabashi, Chiba 274-8510 (Japan); Nishimichi, Takahiro, E-mail: kashiwagi@utap.phys.s.u-tokyo.ac.jp [Institute for the Physics and Mathematics of the Universe, University of Tokyo, Kashiwa, Chiba 277-8568 (Japan)

    2015-02-01

    The most widely used Galactic extinction map is constructed assuming that the observed far-infrared (FIR) fluxes come entirely from Galactic dust. According to the earlier suggestion by Yahata et al., we consider how FIR emission of galaxies affects the SFD map. We first compute the surface number density of Sloan Digital Sky Survey (SDSS) DR7 galaxies as a function of the r-band extinction, A {sub r,} {sub SFD}. We confirm that the surface densities of those galaxies positively correlate with A {sub r,} {sub SFD} for A {sub r,} {sub SFD} < 0.1, as first discovered by Yahata et al. for SDSS DR4 galaxies. Next we construct an analytical model to compute the surface density of galaxies, taking into account the contamination of their FIR emission. We adopt a log-normal probability distribution for the ratio of 100 μm and r-band luminosities of each galaxy, y ≡ (νL){sub 100} {sub μm}/(νL) {sub r}. Then we search for the mean and rms values of y that fit the observed anomaly, using the analytical model. The required values to reproduce the anomaly are roughly consistent with those measured from the stacking analysis of SDSS galaxies. Due to the limitation of our statistical modeling, we are not yet able to remove the FIR contamination of galaxies from the extinction map. Nevertheless, the agreement with the model prediction suggests that the FIR emission of galaxies is mainly responsible for the observed anomaly. Whereas the corresponding systematic error in the Galactic extinction map is 0.1-1 mmag, it is directly correlated with galaxy clustering and thus needs to be carefully examined in precision cosmology.

  18. Methane adsorption on the surface of a model of shale: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Yuan-qiang, E-mail: zhuline518@163.com [School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500 (China); State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500 (China); Su, Hong; Jing, Ya [School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500 (China); Guo, Jianchun [State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500 (China); Tang, Junlei [School of Chemistry and Chemical Engineering, Southwest Petroleum University, Chengdu 610500 (China)

    2016-11-30

    Highlights: • The adsorption of methane on kerogen was investigated by DFT method with D3 dispersion correction. • Methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen. • The interaction energy with BSSE corrections is around 14 kJ mol{sup −1}. • RDG gradient isosurface depicted the van der Waals interactions between methane and kerogen. • The adsorption of methane on kerogen slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. - Abstract: As a model of shale, one part of polycyclic aromatic ring was used to represent the kerogen surface with the structural heterogeneity. The adsorption mechanisms of methane on the surface of the kerogen were investigated by M06-2× functional with D3 dispersion correction. Nine stable adsorption sites and the orientations of methane (CH{sub 4}) on the surface of the kerogen were systematically considered. Information from different methods lead to the same conclusion that methane prefers to be adsorbed on the sites directly above the carbon atoms of the kerogen rather than above the center of the six-membered rings. The interactions between methane and the surface of the kerogen are the van der Waals interactions. The interaction energies with the basis set superposition error (BSSE) corrections are around 14 kJ mol{sup −1} at the M06-2×-D3/Jun-cc-pVDZ level. The RDG scatter graphs and the RDG gradient isosurface further illustrate that the interactions between methane and the surface of the kerogen belong to the van der Waals interactions. The weak interactions indicate that the adsorption of methane on the surface of the kerogen is physical adsorption and it slightly depends upon the adsorption sites on kerogen as well as the orientations of methane. These results are helpful for the understanding of the microcosmic mechanism of methane–shale interactions and for the exploitation of shale gas.

  19. Spatial conservation prioritization for mobile top predators in French waters: Comparing encounter rates and predicted densities as input

    Science.gov (United States)

    Delavenne, J.; Lepareur, F.; Witté, I.; Touroult, J.; Lambert, C.; Pettex, E.; Virgili, A.; Siblet, J.-P.

    2017-07-01

    EU member states have to develop their Natura 2000 networks in their national waters to fulfill their conservation obligations regarding species and habitats listed in the Birds and Habitats directives. In France, a coastal network of Natura 2000 areas exists since 2008 but it had to be completed in offshore waters for some marine megafauna species. The SAMM aerial surveys (Aerial Census of Marine Megafauna) which occurred in winter 2011 and summer 2011-2012 over a large area comprising the whole metropolitan French Economic Exclusive Zone produced sighting data for species listed in the Birds and Habitats directives. These data produced different types of species distribution data: encounter rates and predicted densities by kriging and habitat modelling. Using these species distribution data, the aim of the present study was to compare these different types of inputs in the same conservation prioritization process to complete the existing Natura 2000 network in French waters. We ran prioritization analyses using the encounter rates only (scenario 1) then using the predicted densities provided by kriging and habitat modelling (scenario 2). We then compared the outputs of the two prioritization processes. The prioritization outputs were different but not in contradiction, with similar areas appearing as important to reach the conservation targets. Habitat models were thought to provide better pictures of seasonal species distributions and informed scientists about the phenology and ecology of species. However, the use of encounter rates as input data for the prioritization process in the Natura 2000 program is acceptable provided that sufficient survey effort is available.

  20. Degenerative Spondylolisthesis Is Associated with Low Spinal Bone Density: A Comparative Study between Spinal Stenosis and Degenerative Spondylolisthesis

    Science.gov (United States)

    Christensen, Finn B.; Langdahl, Bente L.; Ernst, Carsten; Fruensgaard, Søren; Østergaard, Jørgen; Andersen, Jens Langer; Niedermann, Bent; Høy, Kristian; Helmig, Peter; Holm, Randi; Egund, Niels; Bünger, Cody

    2013-01-01

    Spinal stenosis and degenerative spondylolisthesis share many symptoms and the same treatment, but their causes remain unclear. Bone mineral density has been suggested to play a role. The aim of this study was to investigate differences in spinal bone density between spinal stenosis and degenerative spondylolisthesis patients. 81 patients older than 60 years, who underwent DXA-scanning of their lumbar spine one year after a lumbar spinal fusion procedure, were included. Radiographs were assessed for disc height, vertebral wedging, and osteophytosis. Pain was assessed using the Low Back Pain Rating Scale pain index. T-score of the lumbar spine was significantly lower among degenerative spondylolisthesis patients compared with spinal stenosis patients (−1.52 versus −0.52, P = 0.04). Thirty-nine percent of degenerative spondylolisthesis patients were classified as osteoporotic and further 30% osteopenic compared to only 9% of spinal stenosis patients being osteoporotic and 30% osteopenic (P = 0.01). Pain levels tended to increase with poorer bone status (P = 0.06). Patients treated surgically for symptomatic degenerative spondylolisthesis have much lower bone mass than patients of similar age treated surgically for spinal stenosis. Low BMD might play a role in the development of the degenerative spondylolisthesis, further studies are needed to clarify this. PMID:24024179

  1. Hydrodeoxygenation of Phenol to Benzene and Cyclohexane on Rh(111) and Rh(211) Surfaces: Insights from Density Functional Theory

    DEFF Research Database (Denmark)

    Garcia-Pintos, Delfina; Voss, Johannes; Jensen, Anker Degn

    2016-01-01

    Herein we describe the C-O cleavage of phenol and cyclohexanol over Rh (111) and Rh (211) surfaces using density functional theory calculations. Our analysis is complemented by a microkinetic model of the reactions, which indicates that the C-O bond cleavage of cyclohexanol is easier than...... that of phenol and that Rh (211) is more active than Rh (111) for both reactions. This indicates that phenol will react mainly following a pathway of initial hydrogenation to cyclohexanol followed by hydrodeoxygenation to cyclohexane. We show that there is a general relationship between the transition state...

  2. Vertical-cavity surface-emitting lasers enable high-density ultra-high bandwidth optical interconnects

    Science.gov (United States)

    Chitica, N.; Carlsson, J.; Svenson, L.-G.; Chacinski, M.

    2015-03-01

    Vertical-Cavity Surface-Emitting Lasers (VCSELs) are key components enabling power- and cost-efficient, high-density, ultra-high bandwidth parallel optical interconnects for data center and high-performance computing applications. This paper presents recent developments at TE Connectivity (TE) in the area of 25 Gb/s per channel-class VCSEL and optical transmitter technology for applications such as 100G and 400G Ethernet and Enhanced Data Rate InfiniBand pluggable and mid-board connectivity solutions.

  3. Carrier-Density Control of the SrTiO3 (001) Surface 2D Electron Gas studied by ARPES.

    Science.gov (United States)

    Walker, Siobhan McKeown; Bruno, Flavio Yair; Wang, Zhiming; de la Torre, Alberto; Riccó, Sara; Tamai, Anna; Kim, Timur K; Hoesch, Moritz; Shi, Ming; Bahramy, Mohammad Saeed; King, Phil D C; Baumberger, Felix

    2015-07-08

    The origin of the 2D electron gas (2DEG)stabilized at the bare surface of SrTiO3 (001) is investigated. Using high-resolution angle-resolved photoemission and core-level spectroscopy, it is shown conclusively that this 2DEG arises from light-induced oxygen vacancies. The dominant mechanism driving vacancy formation is identified, allowing unprecedented control over the 2DEG carrier density. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Comparative study on two different seal surface structure for reactor pressure vessel sealing behavior

    International Nuclear Information System (INIS)

    Chen Jun; Xiong Guangming; Deng Xiaoyun

    2014-01-01

    The seal surface structure is very important to reactor pressure vessel (RPV) sealing behavior. In this paper, two 3-D RPV sealing analysis finite models have been established with different seal surface structures, in order to study the influence of two structures. The separation of RPV upper and lower flanges, bolt loads and etc. are obtained, which are used to evaluate the sealing behavior of the RPV. Meanwhile, the comparative analysis of safety margin of two seal surface structural had been done, which provides the theoretical basis for RPV seal structure design optimization. (authors)

  5. Surface nanostructuring of LiNbO3 by high-density electronic excitations

    International Nuclear Information System (INIS)

    El-Said, A.S.; Wilhelm, R.A.; Facsko, S.; Trautmann, C.

    2013-01-01

    Lithium niobate (LiNbO 3 ) single crystals were irradiated with high energy gold ions (0.5–2.2 GeV) at the UNILAC (GSI) and with 150-keV highly charged xenon ions from an EBIT (Electron Beam Ion Trap, HZDR). The surfaces of the irradiated crystals were analyzed by scanning force microscopy showing very similar topographic changes. Swift heavy ions and slow highly charged ions produce hillock-like nanostructures on the surface. In both cases, the energy deposition of the ions is characterized by dense localized electronic excitations and efficient transfer to the lattice. Furthermore, the irradiation results in a shift in the band gap energy as evidenced by UV–Vis absorption spectroscopy. Specific modifications (e.g. hillock size, energy loss threshold) induced by slow highly charged ions are discussed in comparison with effects due to the electronic energy loss by swift heavy ions

  6. Morphing Surfaces Enable Acoustophoretic Contactless Transport of Ultrahigh-Density Matter in Air

    Science.gov (United States)

    Foresti, Daniele; Sambatakakis, Giorgio; Bottan, Simone; Poulikakos, Dimos

    2013-01-01

    The controlled contactless transport of heavy drops and particles in air is of fundamental interest and has significant application potential. Acoustic forces do not rely on special material properties, but their utility in transporting heavy matter in air has been restricted by low power and poor controllability. Here we present a new concept of acoustophoresis, based on the morphing of a deformable reflector, which exploits the low reaction forces and low relaxation time of a liquid with enhanced surface tension through the use of thin overlaid membrane. An acoustically induced, mobile deformation (dimple) on the reflector surface enhances the acoustic field emitted by a line of discretized emitters and enables the countinuos motion of heavy levitated samples. With such interplay of emitters and reflecting soft-structure, a 5 mm steel sphere (0.5 grams) was contactlessly transported in air solely by acoustophoresis. PMID:24212104

  7. Morphing surfaces enable acoustophoretic contactless transport of ultrahigh-density matter in air.

    Science.gov (United States)

    Foresti, Daniele; Sambatakakis, Giorgio; Bottan, Simone; Poulikakos, Dimos

    2013-11-11

    The controlled contactless transport of heavy drops and particles in air is of fundamental interest and has significant application potential. Acoustic forces do not rely on special material properties, but their utility in transporting heavy matter in air has been restricted by low power and poor controllability. Here we present a new concept of acoustophoresis, based on the morphing of a deformable reflector, which exploits the low reaction forces and low relaxation time of a liquid with enhanced surface tension through the use of thin overlaid membrane. An acoustically induced, mobile deformation (dimple) on the reflector surface enhances the acoustic field emitted by a line of discretized emitters and enables the countinuos motion of heavy levitated samples. With such interplay of emitters and reflecting soft-structure, a 5 mm steel sphere (0.5 grams) was contactlessly transported in air solely by acoustophoresis.

  8. Surface nanostructuring of LiNbO{sub 3} by high-density electronic excitations

    Energy Technology Data Exchange (ETDEWEB)

    El-Said, A.S., E-mail: elsaid@kfupm.edu.sa [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden (Germany); Physics Department, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Nuclear and Radiation Physics Lab, Physics Department, Faculty of Science, Mansoura University, 35516 Mansoura (Egypt); Wilhelm, R.A. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden (Germany); Technische Universität Dresden, 01062 Dresden (Germany); Facsko, S. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), 01328 Dresden (Germany); Trautmann, C. [GSI Helmholtz Centre for Heavy Ion Research, 64291 Darmstadt (Germany); Technische Universität Darmstadt, 64289 Darmstadt (Germany)

    2013-11-15

    Lithium niobate (LiNbO{sub 3}) single crystals were irradiated with high energy gold ions (0.5–2.2 GeV) at the UNILAC (GSI) and with 150-keV highly charged xenon ions from an EBIT (Electron Beam Ion Trap, HZDR). The surfaces of the irradiated crystals were analyzed by scanning force microscopy showing very similar topographic changes. Swift heavy ions and slow highly charged ions produce hillock-like nanostructures on the surface. In both cases, the energy deposition of the ions is characterized by dense localized electronic excitations and efficient transfer to the lattice. Furthermore, the irradiation results in a shift in the band gap energy as evidenced by UV–Vis absorption spectroscopy. Specific modifications (e.g. hillock size, energy loss threshold) induced by slow highly charged ions are discussed in comparison with effects due to the electronic energy loss by swift heavy ions.

  9. Density Determination and Metallographic Surface Preparation of Electron Beam Melted Ti6Al4V

    Science.gov (United States)

    2015-06-02

    Dossett and LtCol. Todd Lincoln of the United States Air Force – Dental Evaluation and Consultation Service for performing X-ray micro computed tomography...reconstruction surgeries due to loss of skull tissue. Infections can occur in the surgical site, which may be due to the surface topography of the...particles and pores are indicated by boxes and arrows, respectively. (C) X-ray micro computed tomography cross section image showing pores

  10. A finite-density calculation of the surface tension of isotropic-nematic interfaces

    International Nuclear Information System (INIS)

    Moore, B.G.; McMullen, W.E.

    1992-01-01

    The surface tension of the isotropic-nematic interface in a fluid of intermediate-sized hard particles is studied and calculated. The transition from isotropic to nematic is fixed to occur in a continuous fashion by varying the biaxiality of the model particles. A reversal in the preferred orientation of the bulk nematic relative to the isotropic-nematic interface suggests an oblique orientation of the bulk nematic. 32 refs., 8 figs

  11. Protein structural transition at negatively charged electrode surfaces. Effects of temperature and current density

    Czech Academy of Sciences Publication Activity Database

    Černocká, Hana; Ostatná, Veronika; Paleček, Emil

    2015-01-01

    Roč. 174, AUG 2015 (2015), s. 356-360 ISSN 0013-4686 R&D Projects: GA ČR(CZ) GAP301/11/2055; GA ČR(CZ) GA15-15479S; GA ČR(CZ) GA13-00956S Institutional support: RVO:68081707 Keywords : Bovine serum albumin * sensing of surface-attached protein stability * protein structural transition at Hg Subject RIV: BO - Biophysics Impact factor: 4.803, year: 2015

  12. Modeling of stimulated Brillouin scattering near the critical-density surface in the plasmas of direct-drive inertial confinement fusion targets

    International Nuclear Information System (INIS)

    Maximov, A.V.; Myatt, J.; Seka, W.; Short, R.W.; Craxton, R.S.

    2004-01-01

    OAK-B135 The nonlinear propagation of laser beams, smoothed by spatial and temporal bandwidth, near the critical density surface of direct-drive inertial confinement fusion (ICF) targets has been modeled. The interplay between filamentation and forward and backward stimulated Brillouin scattering (SBS) is described in the presence of light reflected from the critical density surface and high absorption of light near the critical density. The spectrum of backscattered light develops a red shift due to SBS, which can be seeded by the reflection of light from the critical surface. The intensity of backscattered light decreases moderately as the bandwidth of smoothing by spectral dispersion (SSD) is increased

  13. A new method for extracting near-surface mass-density anomalies from land-based gravity data, based on a special case of Poisson's PDE at the Earth's surface: A case study of salt diapirs in the south of Iran

    Science.gov (United States)

    AllahTavakoli, Y.; Safari, A.; Ardalan, A.; Bahroudi, A.

    2015-12-01

    The current research provides a method for tracking near-surface mass-density anomalies via using only land-based gravity data, which is based on a special version of Poisson's Partial Differential Equation (PDE) of the gravitational field at Earth's surface. The research demonstrates how the Poisson's PDE can provide us with a capability to extract the near-surface mass-density anomalies from land-based gravity data. Herein, this version of the Poisson's PDE is mathematically introduced to the Earth's surface and then it is used to develop the new method for approximating the mass-density via derivatives of the Earth's gravitational field (i.e. via the gradient tensor). Herein, the author believes that the PDE can give us new knowledge about the behavior of the Earth's gravitational field at the Earth's surface which can be so useful for developing new methods of Earth's mass-density determination. In a case study, the proposed method is applied to a set of gravity stations located in the south of Iran. The results were numerically validated via certain knowledge about the geological structures in the area of the case study. Also, the method was compared with two standard methods of mass-density determination. All the numerical experiments show that the proposed approach is well-suited for tracking near-surface mass-density anomalies via using only the gravity data. Finally, the approach is also applied to some petroleum exploration studies of salt diapirs in the south of Iran.

  14. Mineral bone density comparative assessment in patients with systemic lupus erythematosus treated and not treated with glucocorticoids

    Directory of Open Access Journals (Sweden)

    L A Archakova

    2004-01-01

    Full Text Available Objective. To compare bone mineral density (BMD in pts with systemic lupus erythematosus (SLE, treated and untreated by glucocorticoids (GC. Matherial and Methods. 30 females with reliable SLE were examined (APA, 1982, 15 had GC (prednisolone 7.5-60mg/day, median cumulative dose 10.7±6.6g (1st group, 15 others did not take GC (2nd group. Groups were comparable by age, SLE course duration, body weight. All were females with normal menses period. BMD was assessed in low back vertebral region and femoral neck in standard projections on dichromatic X-ray densitometer QDR-1000 Plus (Hologic, USA in absolute values (g/cm2 and T-index. Results. BMD in low back was statistically reliably lower in the 1st group as compared with the 2nd (0,918±0,118 and 1,036±0,156; p=0,027. In the left femoral neck there were no differences in mineralization of bone tissue (0,769±0,167 and 0,807±0,227; p=0,568, BMD decreasing in the studied bone region reliably prevailed among pts of the 1st group (n=ll as compared with the 2nd (n=2 (p=0.003. Conclusion. SLE pis treated by GC demonstrated reliably lower indices of BMD in LI-L4 as compared with pts who were not treated by GC.

  15. Dielectric properties of nanosilica/low-density polyethylene composites: The surface chemistry of nanoparticles and deep traps induced by nanoparticles

    Directory of Open Access Journals (Sweden)

    S. Ju

    2014-09-01

    Full Text Available Four kinds of nanosilica particles with different surface modification were employed to fabricate low-density polyethylene (LDPE composites using melt mixing and hot molding methods. The surface chemistry of modified nanosilica was analyzed by X-ray photoelectron spectroscopy. All silica nanoparticles were found to suppress the space charge injection and accumulation, increase the volume resistivity, decrease the permittivity and dielectric loss factor at low frequencies, and decrease the dielectric breakdown strength of the LDPE polymers. The modified nanoparticles, in general, showed better dielectric properties than the unmodified ones. It was found that the carrier mobility, calculated from J–V curves using the Mott-Gurney equation, was much lower for the nanocomposites than for the neat LDPE.

  16. Comparing the CarbonTracker and TM5-4DVar data assimilation systems for CO2 surface flux inversions

    Directory of Open Access Journals (Sweden)

    A. Babenhauserheide

    2015-09-01

    Full Text Available Data assimilation systems allow for estimating surface fluxes of greenhouse gases from atmospheric concentration measurements. Good knowledge about fluxes is essential to understand how climate change affects ecosystems and to characterize feedback mechanisms. Based on the assimilation of more than 1 year of atmospheric in situ concentration measurements, we compare the performance of two established data assimilation models, CarbonTracker and TM5-4DVar (Transport Model 5 – Four-Dimensional Variational model, for CO2 flux estimation. CarbonTracker uses an ensemble Kalman filter method to optimize fluxes on ecoregions. TM5-4DVar employs a 4-D variational method and optimizes fluxes on a 6° × 4° longitude–latitude grid. Harmonizing the input data allows for analyzing the strengths and weaknesses of the two approaches by direct comparison of the modeled concentrations and the estimated fluxes. We further assess the sensitivity of the two approaches to the density of observations and operational parameters such as the length of the assimilation time window. Our results show that both models provide optimized CO2 concentration fields of similar quality. In Antarctica CarbonTracker underestimates the wintertime CO2 concentrations, since its 5-week assimilation window does not allow for adjusting the distant surface fluxes in response to the detected concentration mismatch. Flux estimates by CarbonTracker and TM5-4DVar are consistent and robust for regions with good observation coverage, regions with low observation coverage reveal significant differences. In South America, the fluxes estimated by TM5-4DVar suffer from limited representativeness of the few observations. For the North American continent, mimicking the historical increase of the measurement network density shows improving agreement between CarbonTracker and TM5-4DVar flux estimates for increasing observation density.

  17. Stretch rate effects and flame surface densities in premixed turbulent combustion up to 1.25 MPa

    KAUST Repository

    Bagdanavicius, Audrius

    2015-11-01

    Independent research at two centres using a burner and an explosion bomb has revealed important aspects of turbulent premixed flame structure. Measurements at pressures and temperatures up to 1.25MPa and 673K in the two rigs were aimed at quantifying the influences of flame stretch rate and strain rate Markstein number, Masr , on both turbulent burning velocity and flame surface density. That on burning velocity is expressed through the stretch rate factor, Io , or probability of burning, Pb 0.5. These depend on Masr , but they grow in importance as the Karlovitz stretch factor, K, increases, and are evaluated from the associated burning velocity data. Planar laser tomography was employed to identify contours of reaction progress variable in both rigs. These enabled both an appropriate flame front for the measurement of the turbulent burning velocity to be identified, and flame surface densities, with the associated factors, to be evaluated. In the explosion measurements, these parameters were derived also from the flame surface area, the derived Pb 0.5 factor and the measured turbulent burning velocities. In the burner measurement they were calculated directly from the flame surface density, which was derived from the flame contours.A new overall correlation is derived for the Pb 0.5 factor, in terms of Masr at different K and this is discussed in the light of previous theoretical studies. The wrinkled flame surface area normalised by the area associated with the turbulent burning velocity measurement, and the ratio of turbulent to laminar burning velocity, ut /ul , are also evaluated. The higher the value of Pb0.5, the more effective is an increased flame wrinkling in increasing ut /ul A correlation of the product of k and the laminar flame thickness with Karlovitz stretch factor and Markstein number is explored using the present data and those of other workers. Some generality is revealed, enabling the wave length associated with the spatial change in mean

  18. Transfer coefficient models for escherichia coli O157:H7 on contacts between beef tissue and high-density polyethylene surfaces.

    Science.gov (United States)

    Flores, Rolando A; Tamplin, Mark L; Marmer, Benne S; Phillips, John G; Cooke, Peter H

    2006-06-01

    Risk studies have identified cross-contamination during beef fabrication as a knowledge gap, particularly as to how and at what levels Escherichia coli O157:H7 transfers among meat and cutting board (or equipment) surfaces. The objectives of this study were to determine and model transfer coefficients (TCs) between E. coli O157:H7 on beef tissue and high-density polyethylene (HDPE) cutting board surfaces. Four different transfer scenarios were evaluated: (i) HDPE board to agar, (ii) beef tissue to agar, (iii) HDPE board to beef tissue to agar, and (iv) beef tissue to HDPE board to agar. Also, the following factors were studied for each transfer scenario: two HDPE surface roughness levels (rough and smooth), two beef tissues (fat and fascia), and two conditions of the initial beef tissue inoculation with E. coli O157:H7 (wet and dry surfaces), for a total of 24 treatments. The TCs were calculated as a function of the plated inoculum and of the cells recovered from the first contact. When the treatments were compared, all of the variables evaluated interacted significantly in determining the TC. An overall TC-per-treatment model did not adequately represent the reduction of the cells on the original surface after each contact and the interaction of the factors studied. However, an exponential model was developed that explained the experimental data for all treatments and represented the recontamination of the surfaces with E. coli O157:H7. The parameters for the exponential model for cross-contamination with E. coli O157:H7 between beef tissue and HDPE surfaces were determined, allowing for the use of the resulting model in quantitative microbial risk assessment.

  19. A density functional study on properties of a Cu{sub 3}Zn material and CO adsorption onto its surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Qian-Lin, E-mail: qltang@xidian.edu.cn [Department of Applied Chemistry, School of Advanced Materials and Nanotechnology, Xidian University, No. 2 South Taibai Road, Xi’an, Shaanxi 710071 (China); Duan, Xiao-Xuan; Liu, Bei; Wei, An-Qing; Liu, Sheng-Long [Department of Applied Chemistry, School of Advanced Materials and Nanotechnology, Xidian University, No. 2 South Taibai Road, Xi’an, Shaanxi 710071 (China); Wang, Qi, E-mail: qwang@mail.xidian.edu.cn [Department of Applied Chemistry, School of Advanced Materials and Nanotechnology, Xidian University, No. 2 South Taibai Road, Xi’an, Shaanxi 710071 (China); Liang, Yan-Ping, E-mail: ypliang@mail.xidian.edu.cn [Department of Applied Chemistry, School of Advanced Materials and Nanotechnology, Xidian University, No. 2 South Taibai Road, Xi’an, Shaanxi 710071 (China); Ma, Xiao-Hua [Department of Applied Chemistry, School of Advanced Materials and Nanotechnology, Xidian University, No. 2 South Taibai Road, Xi’an, Shaanxi 710071 (China); State Key Discipline Laboratory of Wide Bandgap Semiconductor Technology, School of Advanced Materials and Nanotechnology, Xidian University, No. 2 South Taibai Road, Xi’an, Shaanxi 710071 (China)

    2016-02-15

    Graphical abstract: Periodic first-principles calculations have been utilized to evaluate the bulk and surface properties of a Cu{sub 3}Zn alloy. - Highlights: • The bulk and surface properties of a DO{sub 23}-Cu{sub 3}Zn alloy were studied with DFT-GGA. • The stability of Cu{sub 3}Zn surfaces correlates with the coordination of surface atoms. • Both the (1 1 4) and (2 1 4) facets are most likely observed in Cu{sub 3}Zn alloy particles. • Covalent bonding influences overwhelmingly the adsorption between CO and Cu{sub 3}Zn. - Abstract: Prior experimental and theoretical efforts have provided strong evidence that the formation of α-brass such as Cu{sub 3}Zn alloys in Cu/ZnO/Al{sub 2}O{sub 3} CO{sub 2}/CO hydrogenation catalysts enhances dramatically the catalytic activity toward methanol synthesis. In this work, a density functional theory (DFT) slab model has been adopted to get information concerning the bulk and surface properties of DO{sub 23}-like Cu{sub 3}Zn and to explore CO molecular adsorption, which will help pave the way to future rationalization of the impact of surface alloying on Cu/ZnO-based catalysis for CO{sub 2} and CO hydrogenations. Our calculations imply that the bulk modulus and cohesive energy of the binary solid solution lie between the corresponding ones for the individual components, but only the former quantity equals its composition weighted average. From the DFT-computed surface energies, the stability of Cu{sub 3}Zn surfaces was predicted to be reinforced in the sequence (1 1 0) < (1 0 1) < (1 1 1) < (1 0 0) = (0 0 1) < (2 1 4) < (1 1 4), which can be interpreted as sensitive to the density change of surface dangling bonds. The downward shifts in the C–O stretch frequency measured experimentally over methanol synthesis catalysts at successively elevated reduction temperatures were correctly reproduced by the present simulation for the adsorption of CO to take place at Cu{sub 3}Zn(1 1 4), Cu{sub 3}Zn(2 1 4) and, as a reference

  20. Metal-like Band Structures of Ultrathin Si {111} and {112} Surface Layers Revealed through Density Functional Theory Calculations.

    Science.gov (United States)

    Tan, Chih-Shan; Huang, Michael H

    2017-09-04

    Density functional theory calculations have been performed on Si (100), (110), (111), and (112) planes with tunable number of planes for evaluation of their band structures and density of states profiles. The purpose is to see whether silicon can exhibit facet-dependent properties derived from the presence of a thin surface layer having different band structures. No changes have been observed for single to multiple layers of Si (100) and (110) planes with a consistent band gap between the valence band and the conduction band. However, for 1, 2, 4, and 5 Si (111) and (112) planes, metal-like band structures were obtained with continuous density of states going from the valence band to the conduction band. For 3, 6, and more Si (111) planes, as well as 3 and 6 Si (112) planes, the same band structure as that seen for Si (100) and (110) planes has been obtained. Thus, beyond a layer thickness of five Si (111) planes at ≈1.6 nm, normal semiconductor behavior can be expected. The emergence of metal-like band structures for the Si (111) and (112) planes are related to variation in Si-Si bond length and bond distortion plus 3s and 3p orbital electron contributions in the band structure. This work predicts possession of facet-dependent electrical properties of silicon with consequences in FinFET transistor design. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Electron density in surface barrier discharge emerging at argon/water interface: quantification for streamers and leaders

    Science.gov (United States)

    Cvetanović, Nikola; Galmiz, Oleksandr; Synek, Petr; Zemánek, Miroslav; Brablec, Antonín; Hoder, Tomáš

    2018-02-01

    Optical emission spectroscopy, fast intensified CCD imaging and electrical measurements were applied to investigate the basic plasma parameters of surface barrier discharge emerging from a conductive water electrode. The discharge was generated at the triple-line interface of atmospheric pressure argon gas and conductive water solution at the fused silica dielectrics using a sinusoidal high-voltage waveform. The spectroscopic methods of atomic line broadening and molecular spectroscopy were used to determine the electron densities and the gas temperature in the active plasma. These parameters were obtained for both applied voltage polarities and resolved spatially. Two different spectral signatures were identified in the spatially resolved spectra resulting in electron densities differing by two orders of magnitude. It is shown that two discharge mechanisms take a place: the streamer and the leader one, with electron densities of 1014 and 1016 cm‑3, respectively. This spectroscopic evidence is supported by the combined diagnostics of electrical current measurements and phase-resolved intensified CCD camera imaging.

  2. Studies on Impingement Effects of Low Density Jets on Surfaces — Determination of Shear Stress and Normal Pressure

    Science.gov (United States)

    Sathian, Sarith. P.; Kurian, Job

    2005-05-01

    This paper presents the results of the Laser Reflection Method (LRM) for the determination of shear stress due to impingement of low-density free jets on flat plate. For thin oil film moving under the action of aerodynamic boundary layer the shear stress at the air-oil interface is equal to the shear stress between the surface and air. A direct and dynamic measurement of the oil film slope is measured using a position sensing detector (PSD). The thinning rate of oil film is directly measured which is the major advantage of the LRM over LISF method. From the oil film slope history, direct calculation of the shear stress is done using a three-point formula. For the full range of experiment conditions Knudsen numbers varied till the continuum limit of the transition regime. The shear stress values for low-density flows in the transition regime are thus obtained using LRM and the measured values of shear show fair agreement with those obtained by other methods. Results of the normal pressure measurements on a flat plate in low-density jets by using thermistors as pressure sensors are also presented in the paper. The normal pressure profiles obtained show the characteristic features of Newtonian impact theory for hypersonic flows.

  3. The effect of injection of ADSC compared to APPE on collagen density in aging skin (animal study

    Directory of Open Access Journals (Sweden)

    Erlina Pricilla

    2017-12-01

    Full Text Available Introduction : Aging is a biological process that can induces changes to the structural integrity and physiological function of skin. Structural changes of skin are a result of dermal atrophy, decreased collagen, the loss of subcutaneous fat, the loss of inherent elasticity, and increased melanogen.1,5,6 From the definition itself, a stem cell characterized by its ability to self-renew and also have an ability to differentiate along multiple lineage pathways.2,4 ADSC which is a kind of mesenchymal stem cell from human adipose tissue, have some potential properties as stem cells derived from bone marrow.4,7 Objective : The aim of this study was to verify the comparison effect of ADSCs and their secretome for skin aging treatment. Methods : ADSC were isolated from lipoaspirates obtained from healthy donors after obtaining written consent and ethical approval using liberase enzymatic digestion, washed with steril PBS and centrifused. After the phase, ADSC were seeded directly after isolation with liberases and cultured, then produced the conditioning media (AAPE by hypoxia amplifies.3,4,6,7 We analyzed the ADSCs (2,5 x 105 cells and their secretomes (0,1ml in 0,4ml NaCl 0,9% by subcutaneous injection on the back of a rat (with range age 48 weeks, and followed began every two weeks after injected until six weeks and stained with Van Giessonstaining, for measured the density of collagen.3,5,6 Results : Collagen density was increased after ADSC injected to the skin. From statictical analysis showed there was a significant result of collagen density compared to control group and AAPE (p<0.05. We conclude that ADSC had anti-aging potential or regenerative by stimulating collagen synthesis of dermal fibroblast. ADSC will be as new modality treatment for aging skin in future.

  4. The new CMEMS optimally interpolated sea surface salinity and density reprocessed dataset (1993-2015): validation and preliminary analysis

    Science.gov (United States)

    Droghei, Riccardo; Buongiorno Nardelli, Bruno; Santoleri, Rosalia

    2017-04-01

    Monitoring Sea Surface Density (SSD), Salinity (SSS) and Temperature (SST) allows investigating important aspects of the Earth system dynamics, ranging from global hydrological cycle to ocean thermohaline circulation, with relevant implications on both local/regional, short scale processes, and global climate. Different approaches have been recently proposed to combine in situ measurements and satellite data and provide gap-free SSS at regular spatial and temporal resolution, aiming to resolve also ocean mesoscale. Here, we present a new global dataset of optimally interpolated SSS and SSD maps, based on the multidimensional covariance model proposed by Droghei et al. (2016). The dataset covers the whole period from 1993 to 2015 at ¼°x¼° spatial resolution and weekly sampling, and is presently distributed by the Copernicus Marine Environment Monitorning Service (CMEMS). The technique allows to interpolate in situ salinity and in situ density measurements using satellite sea surface temperature differences as an additional parameter in the optimal estimate. The validation with independent TSG measurements and the analysis of spatial wavenumber spectra show that the multidimensional optimum interpolation (OI) method significantly increases the L4 effective resolution while reducing the errors with respect to more classical aprroaches. A preliminary analysis of global SSS/SSD variability and trends is presented.

  5. A new structure for comparing surface passivation materials of GaAs solar cells

    Science.gov (United States)

    Desalvo, Gregory C.; Barnett, Allen M.

    1989-01-01

    The surface recombination velocity (S sub rec) for bare GaAs is typically as high as 10 to the 6th power to 10 to the 7th power cm/sec, which dramatically lowers the efficiency of GaAs solar cells. Early attempts to circumvent this problem by making an ultra thin junction (xj less than .1 micron) proved unsuccessful when compared to lowering S sub rec by surface passivation. Present day GaAs solar cells use an GaAlAs window layer to passivate the top surface. The advantages of GaAlAs in surface passivation are its high bandgap energy and lattice matching to GaAs. Although GaAlAs is successful in reducing the surface recombination velocity, it has other inherent problems of chemical instability (Al readily oxidizes) and ohmic contact formation. The search for new, more stable window layer materials requires a means to compare their surface passivation ability. Therefore, a device structure is needed to easily test the performance of different passivating candidates. Such a test device is described.

  6. Gravimetric and density profiling using the combination of surface acoustic waves and neutron reflectivity.

    Science.gov (United States)

    Toolan, Daniel T W; Barker, Robert; Gough, Tim; Topham, Paul D; Howse, Jonathan R; Glidle, Andrew

    2017-02-01

    A new approach is described herein, where neutron reflectivity measurements that probe changes in the density profile of thin films as they absorb material from the gas phase have been combined with a Love wave based gravimetric assay that measures the mass of absorbed material. This combination of techniques not only determines the spatial distribution of absorbed molecules, but also reveals the amount of void space within the thin film (a quantity that can be difficult to assess using neutron reflectivity measurements alone). The uptake of organic solvent vapours into spun cast films of polystyrene has been used as a model system with a view to this method having the potential for extension to the study of other systems. These could include, for example, humidity sensors, hydrogel swelling, biomolecule adsorption or transformations of electroactive and chemically reactive thin films. This is the first ever demonstration of combined neutron reflectivity and Love wave-based gravimetry and the experimental caveats, limitations and scope of the method are explored and discussed in detail. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

  7. Controlling surface charge and spin density oscillations by Dirac plasmon interaction in thin topological insulators

    Science.gov (United States)

    Poyli, M. Ameen; Hrtoň, M.; Nechaev, I. A.; Nikitin, A. Y.; Echenique, P. M.; Silkin, V. M.; Aizpurua, J.; Esteban, R.

    2018-03-01

    Thin topological insulator (TI) films support optical and acoustic plasmonic modes characterized by effective net charge or net spin density, respectively. We combine many-body and electromagnetic calculations to study how these modes can be selectively excited at films and nanodisks at infrared and THz frequencies. We first discuss the excitation of propagating plasmons in a thin film by a point dipolar source. We emphasize how changing the distance between the dipolar source and the film allows us to control the relative strength of the acoustic and optical plasmons and thus to excite net-spin or net-charge waves on demand. The acoustic and optical modes in a nanodisk structure can be efficiently tuned by changing the size of the disk or by applying electrostatic gating. Furthermore, these modes can be confined to regions of dimensions much smaller than the wavelength. The control of the excitation of acoustic and optical modes indicates that thin topological insulators are a promising system to manipulate the spin and charge properties of the plasmonic response, with potential applications in fast, compact, and electrically-controlled spintronic devices.

  8. Comparative Research to Surface Aeration and Blasting Aeration System Based on LCC Theory

    Science.gov (United States)

    Liai, CHEN; Hongxun, HOU; Weibiao, FEI; Eryan, ZHAO

    2017-05-01

    It is difficult to select the suitable aeration system for the designers of wastewater treatment plant (WWTP). In this paper, taking two WWTPs with surface aeration systems and blasting aeration respectively for an example, LCC theory was adapted to analysis the cost of consumption and the environmental impact, which caused by the different aeration system. Research results showed that: (1) In the 20-year life cycle, the LCC mainly depended on the cost of energy consumption whatever blasting aeration system or surface aeration, while the LCC of blasting aeration system affected by the equipment maintenance cost, maintenance cost, economic losses caused by wastewater loss and environmental load in maintenance period. (2) The LCC of blasting aeration system was lower than the surface aeration in general, on the premise of the standard discharge; (3) the blasting aeration system estimated a saving of 60,0000RMB annually in costs compared with the surface aeration.

  9. Surface quality of human corneal lenticules after femtosecond laser surgery for myopia comparing different laser parameters.

    Science.gov (United States)

    Kunert, Kathleen S; Blum, Marcus; Duncker, Gernot I W; Sietmann, Rabea; Heichel, Jens

    2011-09-01

    To determine the surface characteristics of human corneal lenticules after femtosecond laser surgery for myopia. The Carl Zeiss Meditec AG VisuMax® femtosecond laser system was used for refractive correction called Femtosecond Lenticule Extraction on 24 myopic eyes. The surface regularity on the refractive corneal lenticules recovered was evaluated by assessing scanning electron microscopy images using an established scoring system. Three different energy levels 150, 180, and 195 nJ were compared (n = 8 in each group). Surface irregularities were caused by tissue bridges, cavitation bubbles, or scratches. The surface regularity index (R(2) = 0.74) decreased as pulse energy increased. The average surface regularity score obtained was 7.5 for 150 nJ, 7.25 for 180 nJ, and 6.25 for 195 nJ. The human corneal lenticules created with the VisuMax® femtosecond laser system are of predictable, good-quality surface. This study shows the influence of pulse energy on surface regularity in human eyes. Further studies should focus on optimization of laser parameters as well as surgical technique to improve the regularity of the corneal stromal bed and so make the advantages of the femtosecond laser technology over conventional techniques clearer in the future.

  10. Density functional study of hypophosphite adsorption on Ni (1 1 1) and Cu (1 1 1) surfaces

    International Nuclear Information System (INIS)

    Zeng Yue; Liu Shubin; Ou Lihui; Yi Jianlong; Yu Shanci; Wang Huixian; Xiao Xiaoming

    2006-01-01

    Surface structures and electronic properties of hypophosphite, H 2 PO 2 - , molecularly adsorbed on Ni(1 1 1) and Cu(1 1 1) surfaces are investigated in this work by density functional theory at B3LYP/6-31++g(d, p) level. We employ a four-metal-atom cluster as the simplified model for the surface and have fully optimized the geometry and orientation of H 2 PO 2 - on the metal cluster. Six stable orientations have been discovered on both Ni (1 1 1) and Cu (1 1 1) surfaces. The most stable orientation of H 2 PO 2 - was found to have its two oxygen atoms interact the surface with two P-O bonds pointing downward. Results of the Mulliken population analysis showed that the back donation from 3d orbitals of the transition metal substrate to the unfilled 3d orbital of the phosphorus atom in H 2 PO 2 - and 4s orbital's acceptance of electron donation from one lone pair of the oxygen atom in H 2 PO 2 - play very important roles in the H 2 PO 2 - adsorption on the transition metals. The averaged electron configuration of Ni in Ni 4 cluster is 4s 0.63 4p 0.02 3d 9.35 and that of Cu in Cu 4 cluster is 4s 1.00 4p 0.03 3d 9.97 . Because of this subtle difference of electron configuration, the adsorption energy is larger on the Ni surface than on the Cu surface. The amount of charge transfers due to above two donations is larger from H 2 PO 2 - to the Ni surface than to the Cu surface, leading to a more positively charged P atom in Ni n H 2 PO 2 - than in Cu n H 2 PO 2 - . These results indicate that the phosphorus atom in Ni n H 2 PO 2 - complex is easier to be attacked by a nucleophile such as OH - and subsequent oxidation of H 2 PO 2 - can take place more favorably on Ni substrate than on Cu substrate

  11. Differentiation of reactive-like astrocytes cultured on nanofibrillar and comparative culture surfaces.

    Science.gov (United States)

    Tiryaki, Volkan Müjdat; Ayres, Virginia M; Ahmed, Ijaz; Shreiber, David I

    2015-03-01

    To investigate the directive importance of nanophysical properties on the morphological and protein expression responses of dibutyryladenosine cyclic monophosphate (dBcAMP)-treated cerebral cortical astrocytes in vitro. Elasticity and work of adhesion characterizations of culture surfaces were performed using atomic force microscopy and combined with previous surface roughness and polarity results. The morphological and biochemical differentiation of dBcAMP-treated astrocytes cultured on promising nanofibrillar scaffolds and comparative culture surfaces were investigated by immunocytochemistry, colocalization, super resolution microscopy and atomic force microscopy. The dBcAMP-treated astrocyte responses were further compared with untreated astrocyte responses. Nanofibrillar scaffold properties were shown to reduce immunoreactivity responses while poly-L-lysine-functionalized Aclar® (Ted Pella Inc., CA, USA) properties were shown to induce responses reminiscent of glial scar formation. The comparison study indicated that directive cues may differ in wound-healing versus quiescent situations.

  12. Spatial patterns of distribution, abundance, and species diversity of small odontocetes estimated using density surface modeling with line transect sampling

    Science.gov (United States)

    Kanaji, Yu; Okazaki, Makoto; Miyashita, Tomio

    2017-06-01

    Spatial patterns of distribution, abundance, and species diversity of small odontocetes including species in the Delphinidae and Phocoenidae families were investigated using long-term dedicated sighting survey data collected between 1983 and 2006 in the North Pacific. Species diversity indices were calculated from abundance estimated using density surface modeling of line-transect data. The estimated abundance ranged from 19,521 individuals in killer whale to 1,886,022 in pantropical spotted dolphin. The predicted density maps showed that the habitats of small odontocetes corresponded well with distinct oceanic domains. Species richness was estimated to be highest between 30 and 40°N where warm- and cold-water currents converge. Simpson's Diversity Index showed latitudinal diversity gradients of decreasing species numbers toward the poles. Higher diversity was also estimated in the coastal areas and the zonal areas around 35-42°N. Coastal-offshore gradients and latitudinal gradients are known for many taxa. The zonal areas around 35°N and 40°N coincide with the Kuroshio Current and its extension and the subarctic boundary, respectively. These results suggest that the species diversity of small odontocetes primarily follows general patterns of latitudinal and longitudinal gradients, while the confluence of faunas originating in distinct water masses increases species diversify in frontal waters around 30-40°N. Population densities tended to be higher for the species inhabiting higher latitudes, but were highest for intermediate latitudes at approximately 35-40°N. According to latitudinal gradients in water temperature and biological productivity, the costs for thermoregulation will decrease in warmer low latitudes, while feeding efficiency will increase in colder high latitudes. These trade-offs could optimize population density in intermediate latitudes.

  13. Comparing optimized CO emission estimates using MOPITT or NOAA surface network observations

    NARCIS (Netherlands)

    Hooghiemstra, P.B.; Krol, M.C.; Bergamaschi, P.; Laat, de A.T.J.; Werf, van der G.R.; Novelli, P.C.; Deeter, M.N.; Aben, I.; Rockmann, T.

    2012-01-01

    This paper compares two global inversions to estimate carbon monoxide (CO) emissions for 2004. Either surface flask observations from the National Oceanic and Atmospheric Administration Earth System Research Laboratory (NOAA/ESRL) Global Monitoring Division (GMD) or CO total columns from the

  14. Comparing Temperature Effects on E. Coli, Salmonella, and Enterococcus Survival in Surface Waters

    Science.gov (United States)

    The objective of this study was to compare dependency of survival rates on temperature for indicator organisms E. coli and Enterococcus and the pathogen Salmonella in surface waters. A database of 86 survival datasets from peer-reviewed papers on inactivation of E. coli, Salmonel...

  15. High-density surface EMG maps from upper-arm and forearm muscles

    Directory of Open Access Journals (Sweden)

    Rojas-Martínez Monica

    2012-12-01

    Full Text Available Abstract Background sEMG signal has been widely used in different applications in kinesiology and rehabilitation as well as in the control of human-machine interfaces. In general, the signals are recorded with bipolar electrodes located in different muscles. However, such configuration may disregard some aspects of the spatial distribution of the potentials like location of innervation zones and the manifestation of inhomogineties in the control of the muscular fibers. On the other hand, the spatial distribution of motor unit action potentials has recently been assessed with activation maps obtained from High Density EMG signals (HD-EMG, these lasts recorded with arrays of closely spaced electrodes. The main objective of this work is to analyze patterns in the activation maps, associating them with four movement directions at the elbow joint and with different strengths of those tasks. Although the activation pattern can be assessed with bipolar electrodes, HD-EMG maps could enable the extraction of features that depend on the spatial distribution of the potentials and on the load-sharing between muscles, in order to have a better differentiation between tasks and effort levels. Methods An experimental protocol consisting of isometric contractions at three levels of effort during flexion, extension, supination and pronation at the elbow joint was designed and HD-EMG signals were recorded with 2D electrode arrays on different upper-limb muscles. Techniques for the identification and interpolation of artifacts are explained, as well as a method for the segmentation of the activation areas. In addition, variables related to the intensity and spatial distribution of the maps were obtained, as well as variables associated to signal power of traditional single bipolar recordings. Finally, statistical tests were applied in order to assess differences between information extracted from single bipolar signals or from HD-EMG maps and to analyze

  16. Adsorption of a metalorganic complex at a metal surface: A density functional theory study vs. model description

    Energy Technology Data Exchange (ETDEWEB)

    Kostyrko, T., E-mail: tkos@amu.edu.pl; Ślusarski, T. [Faculty of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznań (Poland)

    2015-01-21

    A modification of the electronic and magnetic structure of a metalorganic complex by chemisorption at a metallic surface is addressed. The density functional theory (DFT) is applied to investigate a simplified form of a copper-dioxolene complex in a free state and connected to Au(111) surface with alkanethiol linkers. A systematic study of the dependence of the system electronic structure on the linker length is performed. It is found that the electronic structure of the complex is well preserved during the adsorption process. The magnetic moment of the Cu-dioxolene functional group is shown to be strictly correlated with the amount of the charge residing at the complex. On the basis of the DFT results, a model Hamiltonian of the adsorbed metalorganic system is proposed. The model is an extension of the Sandorfy's model of the alkanes and includes explicitly Coulomb interaction between electrons both within the alkane's backbone and the end group. We show that the latter feature is necessary to understand the evolution of the system's properties with the length of the linkers. The advantage of this approach is that it not only reproduces the main results of our DFT analysis but also provides a simple common basis to analyse a wide class of metal complexes bound to metal surfaces with alkanethiol linkers.

  17. Influence of aspect ratio and surface defect density on hydrothermally grown ZnO nanorods towards amperometric glucose biosensing applications

    Science.gov (United States)

    Shukla, Mayoorika; Pramila; Dixit, Tejendra; Prakash, Rajiv; Palani, I. A.; Singh, Vipul

    2017-11-01

    In this work, hydrothermally grown ZnO Nanorods Array (ZNA) has been synthesized over Platinum (Pt) coated glass substrate, for biosensing applications. In-situ addition of strong oxidizing agent viz KMnO4 during hydrothermal growth was found to have profound effect on the physical properties of ZNA. Glucose oxidase (GOx) was later immobilized over ZNA by means of physical adsorption process. Further influence of varying aspect ratio, enzyme loading and surface defects on amperometric glucose biosensor has been analyzed. Significant variation in biosensor performance was observed by varying the amount of KMnO4 addition during the growth. Moreover, investigations revealed that the suppression of surface defects and aspect ratio variation of the ZNA played key role towards the observed improvement in the biosensor performance, thereby significantly affecting the sensitivity and response time of the fabricated biosensor. Among different biosensors fabricated having varied aspect ratio and surface defect density of ZNA, the best electrode resulted into sensitivity and response time to be 18.7 mA cm-2 M-1 and bio-sensing applications.

  18. Teaching for Conceptual Change in a Density Unit Taught to 7th Graders: Comparing Two Teaching Methodologies--Scientific Inquiry and a Traditional Approach

    Science.gov (United States)

    Holveck, Susan E.

    2012-01-01

    This mixed methods study was designed to compare the effect of using an inquiry teaching methodology and a more traditional teaching methodology on the learning gains of students who were taught a five-week conceptual change unit on density. Seventh graders (N = 479) were assigned to five teachers who taught the same unit on density using either a…

  19. Comparative analysis of surface soil moisture retrieval using VSWI and TVDI in karst areas

    Science.gov (United States)

    Yan, Hongbo; Zhou, Guoqing; Lu, Xianjian

    2015-12-01

    Vegetation Supply Water Index (VSWI) and Temperature Vegetation dryness Index (TVDI) are two most commonly used methods for surface soil moisture (SSM) retrieval using electromagnetic spectrum of visible, near infrared and thermal infrared band. Both of them take into account the effect of vegetation index (VI) and surface temperature (Ts) on SSM. A comparative analysis of the ability and effect of the two methods for SSM retrieval in karst areas was carried out, using the remote sensing data of Landsat 8 OLI_TIRS. The study area is located in Guilin, which is a typical karst area. The experimental results show that TVDI is more suitable for SSM retrieval in karst areas.

  20. Comparing two surface flow wetlands for removal of nutrients in agricultural drainage water

    DEFF Research Database (Denmark)

    Hoffmann, Carl Christian; Kjærgaard, Charlotte; Levesen, Bo

    In Denmark there is a growing interest for using constructed wetlands as a mean for removal of nutrients from agricultural run-off, such as drainage ditches and tile drainage systems. We have studied two surface flow constructed wetlands from district Vejle, Jutland, Denmark. The Vicarage Wetland.......020 mg P and unfiltered TP decreases with 75 % to 0.040 mg P l-1. The results from this study seem to indicate that constructed surface flow wetlands are able to remove nitrogen and retain phosphorus from agricultural drainage run-off although the nutrient concentrations are much lower as compared...

  1. DEFINITION OF DENSITY OF THE THERMAL STATIONARY STREAMS ON A SURFACES OF A SLEEVE OF CYLINDER COMBUSTION ENGINE BY A METHOD OF OPTIMUM FILTRATION KALMANA

    Directory of Open Access Journals (Sweden)

    ZARENBIN V. G.

    2016-01-01

    Full Text Available Problem statement. At research warmly intensity and thermal weariness of internal combustion engines (ICE the knowledge and the analysis of local temperatures and thermal streams in the basic details forming the chamber of combustion is defining. Theoretically the problem consists in the decision of the equation of heat conductivity at the set features of course of thermal processes on border of bodies. Thus there is a problem of accuracy of the decision since it depends on accuracy of the task of real boundary conditions which can be received only by means of physical experiment and corresponding metrological maintenance. Unlike temperature the thermal stream cannot be measured directly, therefore it define on a difference of temperatures (thermal gradient a method or a calorimetric method. Definition of density of streams with the help as named gauges of a thermal stream when the measured temperatures are used at the decision of a return problem of heat conductivity for chosen thermometric an element is most extended. In this case, except the requirement of one-dimensionality of distribution of temperatures, linearity and the minimum distortion of temperature fields of thermal system, there are considerable difficulties of calculation derivative of the measured temperature. To perspective it is possible to carry methods of researches which it is accepted to name cybernetic diagnostics or identification of systems. Their essence consists that the deformed information on object is compared to its mathematical model and then are defined its condition, parameters or entrance influences by minimization of square-law function are nonviscous. In work definition of density of thermal stationary streams on surfaces of a sleeve of cylinder ICE by a method of optimum filtration Kalmana and also an estimation of their reliability and accuracy is made. Possibility of application of filtration Kalmana is shown at experimental researches in ICE. The purpose

  2. Comparative surface energetic study of Matrigel®and collagen I interactions with endothelial cells.

    Science.gov (United States)

    Hill, Michael J; Sarkar, Debanjan

    2017-07-01

    Understanding of the surface energetic aspects of the spontaneously deposited proteins on biomaterial surfaces and how this influences cell adhesion and differentiation is an area of regenerative medicine that has not received adequate attention. Current controversies surround the role of the biomaterial substratum surface chemistry, the range of influence of said substratum, and the effects of different surface energy components of the protein interface. Endothelial cells (ECs) are a highly important cell type for regenerative medicine applications, such as tissue engineering, and In-vivo they interact with collagen I based stromal tissue and basement membranes producing different behavioral outcomes. The surface energetic properties of these tissue types and how they control EC behavior is not well known. In this work we studied the surface energetic properties of collagen I and Matrigel ® on various previously characterized substratum polyurethanes (PU) via contact angle analysis and examined the subsequent EC network forming characteristics. A combinatorial surface energy approach was utilized that compared Zisman's critical surface tension, Kaelble's numerical method, and van Oss-Good-Chaudhury theory (vOGCT). We found that the unique, rapid network forming characteristics of ECs on Matrigel ® could be attributed to the apolar or monopolar basic interfacial characteristics according to Zisman/Kaelble or vOGCT, respectively. We also found a lack of significant substratum influence on EC network forming characteristics for Matrigel ® but collagen I showed a distinct influence where more apolar PU substrata tended to produce higher Lewis acid character collagen I interfaces which led to a greater interaction with ECs. Collagen I interfaces on more polar PU substrata lacked Lewis acid character and led to similar EC network characteristics as Matrigel ® . We hypothesized that bipolar character of the protein film favored cell-substratum over cell-cell adhesive

  3. Vanillin and isovanillin: Comparative vibrational spectroscopic studies, conformational stability and NLO properties by density functional theory calculations

    Science.gov (United States)

    Balachandran, V.; Parimala, K.

    This study is a comparative analysis of FT-IR and FT-Raman spectra of vanillin (3-methoxy-4-hydroxybenzaldehyde) and isovanillin (3-hydroxy-4-methoxybenzaldehyde). The molecular structure, vibrational wavenumbers, infrared intensities, Raman scattering activities were calculated for both molecules using the B3LYP density functional theory (DFT) with the standard 6-311++G∗∗ basis set. The computed values of frequencies are scaled using multiple scaling factors to yield good coherence with the observed values. The calculated harmonic vibrational frequencies are compared with experimental FT-IR and FT-Raman spectra. The geometrical parameters and total energies of vanillin and isovanillin were obtained for all the eight conformers (a-h) from DFT/B3LYP method with 6-311++G∗∗ basis set. The computational results identified the most stable conformer of vanillin and isovanillin as in the "a" form. Non-linear properties such as electric dipole moment (μ), polarizability (α), and hyperpolarizability (β) values of the investigated molecules have been computed using B3LYP quantum chemical calculation. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecules.

  4. Surface-enhanced Raman scattering and density functional theory study of 1,4-benzenedithiol and its silver complexes.

    Science.gov (United States)

    Shao, Yangfan; Li, Chongyang; Feng, Yuanming; Lin, Wang

    2013-12-01

    This paper experimentally and theoretically investigated Raman and surface-enhanced Raman scattering (SERS) of 1,4-benzenedithiol (1,4-BDT). Density functional theory methods were used to study Raman scattering spectra of isolated 1,4-BDT and 1,4-BDT-Agn (n=2,4,6) complexes with B3LYP/6-311+g(d)(C,H,S)/Lanl2dz(Ag) basis set. A full assignment of the Raman spectrum of 1,4-BDT has been made based on the DFT analysis. The calculated data showed good agreement with experimental observations. The adsorption sites, metal cluster size, and HOMO-LUMO energies are discussed to give insight in the SERS mechanisms for 1,4-BDT molecules. Copyright © 2013 Elsevier B.V. All rights reserved.

  5. Comparative study of binding constants from Love wave surface acoustic wave and surface plasmon resonance biosensors using kinetic analysis.

    Science.gov (United States)

    Lee, Sangdae; Kim, Yong-Il; Kim, Ki-Bok

    2013-11-01

    Biosensors are used in a variety of fields for early diagnosis of diseases, measurement of toxic contaminants, quick detection of pathogens, and separation of specific proteins or DNA. In this study, we fabricated and evaluated the capability of a high sensitivity Love wave surface acoustic wave (SAW) biosensor. The experimental setup was composed of the fabricated 155-MHz Love wave SAW biosensor, a signal measurement system, a liquid flow system, and a temperature-control system. Subsequently, we measured the lower limit of detection (LOD) of the 155-MHz Love wave SAW biosensor, and calculated the association and dissociation constants between protein G and anti-mouse IgG using kinetic analysis. We compared these results with those obtained using a commercial surface plasmon resonance (SPR) biosensor. We found that the LOD of the SAW biosensor for anti-mouse IgG and mouse IgG was 0.5 and 1 microg/ml, respectively, and the resultant equilibrium association and dissociation constants were similar to the corresponding values obtaining using the commercial SPR biosensor. Thus, we conclude that the fabricated 155-MHz Love wave SAW biosensor exhibited the high sensitivity of the commercial SPR biosensor and was able to analyze the binding properties of the ligand and receptor by kinetic analysis similarly to the commercial SPR biosensor.

  6. Particle size analysis on density, surface morphology and specific capacitance of carbon electrode from rubber wood sawdust

    Science.gov (United States)

    Taer, E.; Kurniasih, B.; Sari, F. P.; Zulkifli, Taslim, R.; Sugianto, Purnama, A.; Apriwandi, Susanti, Y.

    2018-02-01

    The particle size analysis for supercapacitor carbon electrodes from rubber wood sawdust (SGKK) has been done successfully. The electrode particle size was reviewed against the properties such as density, degree of crystallinity, surface morphology and specific capacitance. The variations in particle size were made by different treatment on the grinding and sieving process. The sample particle size was distinguished as 53-100 µm for 20 h (SA), 38-53 µm for 20 h (SB) and KOH solution. Carbon electrodes were carbonized at temperature of 600oC in N2 gas environment and then followed by CO2 gas activation at a temperature of 900oC for 2 h. The densities for each variation in the particle size were 1.034 g cm-3, 0.849 g cm-3, 0.892 g cm-3 and 0.982 g cm-3 respectively. The morphological study identified the distance between the particles more closely at 38-53 µm (SB) particle size. The electrochemical properties of supercapacitor cells have been investigated using electrochemical methods such as impedance spectroscopy and charge-discharge at constant current using Solatron 1280 tools. Electrochemical properties testing results have shown SB samples with a particle size of 38-53 µm produce supercapacitor cells with optimum capacitive performance.

  7. Gemini NIFS survey of feeding and feedback processes in nearby active galaxies - II. The sample and surface mass density profiles

    Science.gov (United States)

    Riffel, R. A.; Storchi-Bergmann, T.; Riffel, R.; Davies, R.; Bianchin, M.; Diniz, M. R.; Schönell, A. J.; Burtscher, L.; Crenshaw, M.; Fischer, T. C.; Dahmer-Hahn, L. G.; Dametto, N. Z.; Rosario, D.

    2018-02-01

    We present and characterize a sample of 20 nearby Seyfert galaxies selected for having BAT 14-195 keV luminosities LX ≥ 1041.5 erg s-1, redshift z ≤ 0.015, being accessible for observations with the Gemini Near-Infrared Field Spectrograph (NIFS) and showing extended [O III]λ5007 emission. Our goal is to study Active Galactic Nucleus (AGN) feeding and feedback processes from near-infrared integral-field spectra, which include both ionized (H II) and hot molecular (H2) emission. This sample is complemented by other nine Seyfert galaxies previously observed with NIFS. We show that the host galaxy properties (absolute magnitudes MB, MH, central stellar velocity dispersion and axial ratio) show a similar distribution to those of the 69 BAT AGN. For the 20 galaxies already observed, we present surface mass density (Σ) profiles for H II and H2 in their inner ˜500 pc, showing that H II emission presents a steeper radial gradient than H2. This can be attributed to the different excitation mechanisms: ionization by AGN radiation for H II and heating by X-rays for H2. The mean surface mass densities are in the range (0.2 ≤ ΣH II ≤ 35.9) M⊙ pc-2, and (0.2 ≤ ΣH2 ≤ 13.9)× 10-3 M⊙ pc-2, while the ratios between the H II and H2 masses range between ˜200 and 8000. The sample presented here will be used in future papers to map AGN gas excitation and kinematics, providing a census of the mass inflow and outflow rates and power as well as their relation with the AGN luminosity.

  8. Chlorine-induced modifications in the electronic structure of Ag surfaces: a metastable deexcitation spectroscopy and photoemission comparative study

    CERN Document Server

    Pasquali, L; Canepa, M; Staicu-Casagrande, E M; Esaulov, V A

    2003-01-01

    Surface-sensitive spectroscopic techniques, namely metastable deexcitation spectroscopy (MDS) and ultraviolet photoemission (UPS), have been applied to investigate the effects of chlorine chemisorption on the electronic properties (surface density of states and charge density) of Ag(100), Ag(110) and Ag(111) surfaces. Initial stages of chemisorption, up to the formation of a saturated Cl overlayer, have been examined. In particular, MDS permitted us to observe at low Cl gas exposure a progressive depletion of the Ag (5s) charge due to transfer and bonding with Cl atoms. From both MDS and UPS it was possible to observe the development of Cl (3p) bonding and anti-bonding states, the amount of their splitting increasing with coverage. Differences between chemisorption at the three surfaces have been noticed and they have been justified in terms of the different adatom packing and possible formation of small AgCl clusters (especially for the Ag(111) surface).

  9. Chlorine-induced modifications in the electronic structure of Ag surfaces: a metastable deexcitation spectroscopy and photoemission comparative study

    International Nuclear Information System (INIS)

    Pasquali, L; Nannarone, S; Canepa, M; Staicu-Casagrande, E M; Esaulov, V A

    2003-01-01

    Surface-sensitive spectroscopic techniques, namely metastable deexcitation spectroscopy (MDS) and ultraviolet photoemission (UPS), have been applied to investigate the effects of chlorine chemisorption on the electronic properties (surface density of states and charge density) of Ag(100), Ag(110) and Ag(111) surfaces. Initial stages of chemisorption, up to the formation of a saturated Cl overlayer, have been examined. In particular, MDS permitted us to observe at low Cl gas exposure a progressive depletion of the Ag (5s) charge due to transfer and bonding with Cl atoms. From both MDS and UPS it was possible to observe the development of Cl (3p) bonding and anti-bonding states, the amount of their splitting increasing with coverage. Differences between chemisorption at the three surfaces have been noticed and they have been justified in terms of the different adatom packing and possible formation of small AgCl clusters (especially for the Ag(111) surface)

  10. Orientation of Pterin-6-Carboxylic Acid on Gold Capped Silicon Nanopillars Platforms: Surface Enhanced Raman Spectroscopy and Density Functional Theory Studies

    DEFF Research Database (Denmark)

    Castillo, John J.; Rozo, Ciro E.; Bertel, Linda

    2016-01-01

    The orientation of pterin-6-carboxylic acid on gold nanopillars was investigated by surface enhanced Raman spectroscopy and density functional theory methods. The experimentally vibrations from pterin-6-COOH free and attached to the Au surface display vibration features indicating chemical...

  11. The over-step coalescence of carbon atoms on copper surface in the CVD growth of graphene: density functional calculations

    Directory of Open Access Journals (Sweden)

    Yingfeng Li

    2013-05-01

    Full Text Available The ways in which carbon atoms coalesce over the steps on copper (111 surface are ascertained by density functional theory (DFT calculations in the context of chemical vapor deposition (CVD growth of graphene. Two strategies, (1 by putting carbon atoms on and under the steps separately and (2 by importing additional carbon atoms between the ones separated by the steps, have been attempted to investigate if an over-step coalescence of carbon atoms could take place. Based on analyses about the optimized configurations and adsorption energies of carbon atoms nearby the steps, as well as the energy evolution curve of the system throughout the geometry optimizations process, we determined the main way in which graphene grows over the steps continuously: the carbon atoms, adsorbed additionally on the locations between the already existing ones which are separated by the steps, link them (these carbon atoms separated by the steps together. The direct over-step coalescence of the carbon atoms separated by the steps is very difficult, although the energy barrier preventing their coalescence can be weakened by importing carbon atoms on and under the steps gradually. Our results imply potential applications in directing the fabrication of graphene with particular structure by controlling the surface topography of copper substrate.

  12. Comparative measurements of growth rings in trees using a microscopic method and digital X-ray density images

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Mary Lucia da [Pontificia Univ. Catolica do Rio de Janeiro, RJ (Brazil). Dept. de Quimica]. E-mail: maryls@terra.com.br; Wagener, Klaus [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica. Dept. de Quimica Analitica]. E-mail: mary_lucias@hotmail.com; Ferreira, Rubemar [Instituto de Radioprotecao e Dosimetria (IRD), Rio de Janeiro, RJ (Brazil)]. E-mail: rubemar@ird.gov.br

    2002-07-01

    As is well-known, the systematic analysis of the annual radial increase in the stem diameter of ring-forming trees gives quantitative information about varying climatic conditions in the past. These investigations became of high actual interest to verify present climatic changes. The traditional method for measuring ring widths in radially extracted tree samples is by microscopic observation, using an ABBE comparator. For documenting the recent climatic changes, as recorded in the changing sizes of the tree rings, dozens of trees have to be analyzed, and normally with four samples per each tree. This situation stimulated the interest in modern methods with fast data processing. However, to make use of them, needs also a fast way of recording the data. For the present purpose, this is the digital X-ray image showing the density differences in each ring has, resulting from 'early wood' and 'late wood' produced in different seasons of the year. To check the reliability of this new method, the same samples have also been measured with the microscopic method. It turned out that there are no systematic differences in the results, thus opening the way for much faster tree ring research. (author)

  13. Comparative measurements of growth rings in trees using a microscopic method and digital X-ray density images

    International Nuclear Information System (INIS)

    Silva, Mary Lucia da

    2002-01-01

    As is well-known, the systematic analysis of the annual radial increase in the stem diameter of ring-forming trees gives quantitative information about varying climatic conditions in the past. These investigations became of high actual interest to verify present climatic changes. The traditional method for measuring ring widths in radially extracted tree samples is by microscopic observation, using an ABBE comparator. For documenting the recent climatic changes, as recorded in the changing sizes of the tree rings, dozens of trees have to be analyzed, and normally with four samples per each tree. This situation stimulated the interest in modern methods with fast data processing. However, to make use of them, needs also a fast way of recording the data. For the present purpose, this is the digital X-ray image showing the density differences in each ring has, resulting from 'early wood' and 'late wood' produced in different seasons of the year. To check the reliability of this new method, the same samples have also been measured with the microscopic method. It turned out that there are no systematic differences in the results, thus opening the way for much faster tree ring research. (author)

  14. A comparative study on thermal, mechanical and dielectric characteristics of low density polyethylene crosslinked by radiation and chemical methods

    International Nuclear Information System (INIS)

    Kim, B.H.; Ling, D.Y.; Kim, J.S.

    1976-01-01

    A comparative study on thermal, static mechanical and dielectric characteristics were made over a temperature range of ca. 20 0 C to 320 0 C and a frequency range of KHZ band on low density polyethylene specimens crosslinked, respectively, by radiation and chemical method. The thermal property of both specimens shows that softening point appears to unchange by crosslinking however, melting and liquidizing temperatures attain rapid increase at the imitation of crosslinking. Mechanical properties show little difference to both specimens crosslinked by different method, further the behaviors were discussed in connection with the relaxation of molecular segments in amorphous phase. Dose dependent dielectric characteristics observed at ambient temperature under several fixed frequencies exhibit extremities at ca. 20 Mrad and the behaviors also were interpreted qualitatively by taking into consideration of dipole concentration change in amorphous phase together with the role of specimen geometry to the depth of oxidative layer. Observing frequency dependent dielectric characteristics, it was also proved that ionic conduction loss is appreciably greater in the specimen prepared by chemical method than that by radiation. (author)

  15. A Comparative Study on Creep Behavior of Wood Flour-Polypropylene Composite, Medium Density Fiberboard (MDF and Particleboard

    Directory of Open Access Journals (Sweden)

    J. Nikrai

    2009-12-01

    Full Text Available The creep/recovery behavior of wood flour-polypropylene was compared with medium density fiberboard (MDF and particleboard. For this purpose, wood flour-polypropylene composites (with and without compatibilizerwere manufactured by using a laboratory twin-screw extruder. The MDF and particleboard panels were obtained from local producers. Short term flexural creep tests at 30% of ultimate bending load were performed by using flexural creep equipment. The total time to complete every test was 120 min (60 min creep and 60 min recovery. Also Findley creep model was used for the prediction of creep behavior of the materials under study. The results showed that fractional deflection and relative creep in wood flour-polypropylene composites are higher than MDF and particleboard whereas MDF and particleboard exhibited higher percent recovery rather than wood flour-polypropylene composite. Creep modulus at the first phase of creep in wood flour-polypropylene composite was higher than MDF and particleboard but more decreases were observed for creep modulus of wood-plastic composite at the end of creep phase. Coupling agent (MAPP improved creep/recovery behavior of wood flour-polypropylene composite. Also Findley creep model predicted the creep behavior of studied materials very well.

  16. Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study

    Science.gov (United States)

    Yoshii, Noriyuki; Nimura, Yuki; Fujimoto, Kazushi; Okazaki, Susumu

    2017-07-01

    The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C12E8) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point.

  17. Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8micelles: A molecular dynamics study.

    Science.gov (United States)

    Yoshii, Noriyuki; Nimura, Yuki; Fujimoto, Kazushi; Okazaki, Susumu

    2017-07-21

    The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C 12 E 8 ) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point.

  18. Impacts of land use and population density on seasonal surface water quality using a modified geographically weighted regression.

    Science.gov (United States)

    Chen, Qiang; Mei, Kun; Dahlgren, Randy A; Wang, Ting; Gong, Jian; Zhang, Minghua

    2016-12-01

    As an important regulator of pollutants in overland flow and interflow, land use has become an essential research component for determining the relationships between surface water quality and pollution sources. This study investigated the use of ordinary least squares (OLS) and geographically weighted regression (GWR) models to identify the impact of land use and population density on surface water quality in the Wen-Rui Tang River watershed of eastern China. A manual variable excluding-selecting method was explored to resolve multicollinearity issues. Standard regression coefficient analysis coupled with cluster analysis was introduced to determine which variable had the greatest influence on water quality. Results showed that: (1) Impact of land use on water quality varied with spatial and seasonal scales. Both positive and negative effects for certain land-use indicators were found in different subcatchments. (2) Urban land was the dominant factor influencing N, P and chemical oxygen demand (COD) in highly urbanized regions, but the relationship was weak as the pollutants were mainly from point sources. Agricultural land was the primary factor influencing N and P in suburban and rural areas; the relationship was strong as the pollutants were mainly from agricultural surface runoff. Subcatchments located in suburban areas were identified with urban land as the primary influencing factor during the wet season while agricultural land was identified as a more prevalent influencing factor during the dry season. (3) Adjusted R 2 values in OLS models using the manual variable excluding-selecting method averaged 14.3% higher than using stepwise multiple linear regressions. However, the corresponding GWR models had adjusted R 2 ~59.2% higher than the optimal OLS models, confirming that GWR models demonstrated better prediction accuracy. Based on our findings, water resource protection policies should consider site-specific land-use conditions within each watershed to

  19. NO adsorption on Cu(110) and O(2 × 1)/Cu(110) surfaces from density functional theory calculations.

    Science.gov (United States)

    Brión-Ríos, Antón X; Sánchez-Portal, Daniel; Cabrera-Sanfelix, Pepa

    2016-04-14

    In a recent study [M. Feng, et al., ACS Nano, 2011, 5, 8877], it was shown that CO molecules adsorbed on the quasi-one-dimensional O(2 × 1)/Cu(110) surface reconstruction tend to form highly-ordered single-molecule-wide rows along the direction perpendicular to the Cu-O chains. This stems from the peculiar tilted adsorption configuration of CO on this substrate, which gives rise to short-range attractive dipole-dipole interactions. Motivated by this observation, here we study the adsorption of nitric oxide (NO) on O(2 × 1)/Cu(110) and Cu(110) using density functional theory, with the aim of elucidating whether a similar behaviour can be expected for this molecule. We first study NO adsorption on a clean Cu(110) surface, where the role of short-range attractions between molecules has already been pointed out by the observation of the formation of NO dimers by scanning tunnelling microscopy [A. Shiotari, et al., Phys. Rev. Lett., 2011, 106, 156104]. On the clean Cu(110), the formation of dimers along the [110̄] direction is favourable, in agreement with published experimental results. However, the formation of extended NO rows is found to be unstable. Regarding the O(2 × 1)/Cu(110) substrate, we observe that NO molecules adsorb in between the Cu-O chains, causing a substantial disruption of the surface structure. Although individual molecules can be tilted with negligible energetic cost along the direction of the Cu-O chains, the interaction among neighbouring molecules was found to be repulsive along all directions and, consequently, the formation of dimers unfavourable.

  20. Catalytic hydrolysis of COS over CeO{sub 2} (110) surface: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Song, Xin; Ning, Ping [Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming 650500 (China); Wang, Chi [Faculty of Chemical Engineering, Kunming University of Science and Technology, Kunming 650500 (China); Li, Kai, E-mail: likaikmust@163.com [Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming 650500 (China); Tang, Lihong; Sun, Xin [Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming 650500 (China)

    2017-08-31

    Graphical abstract: CeO{sub 2} decreases the maximum energy barrier by 76.15 kcal/mol. H{sub 2}O plays a role as a bridge in the process of joint adsorption. Catalytic effect of CeO{sub 2} in the hydrolysis of COS is mainly reflected on the C−O channel. - Highlights: • H{sub 2}O is easier adsorbed on the CeO{sub 2} (110) surface than COS. • When COS and H{sub 2}O jointly adsorb on the CeO{sub 2} (110) surface, the H{sub 2}O molecule plays a role as a bridge. • Ce−O−H bond can enhance the adsorption effect. • Catalytic effect of CeO{sub 2} in the hydrolysis of COS is mainly reflected on the C−O channel. - Abstract: Density functional theory (DFT) calculations were performed to investigate the reaction pathways for catalytic hydrolysis of COS over CeO{sub 2} (110) surface using Dmol{sup 3} model. The thermodynamic stability analysis for the suggested routes of COS hydrolysis to CO{sub 2} and H{sub 2}S was evaluated. The absolute values of adsorption energy of H{sub 2}O-CeO{sub 2} are higher than that of COS-CeO{sub 2}. Meanwhile, the adsorption energy and geometries show that H{sub 2}O is easier adsorbed on the surface of CeO{sub 2} (110) than COS. H{sub 2}O plays a role as a bridge in the process of joint adsorption. H{sub 2}O forms more Ce−O−H groups on the CeO{sub 2} (110) surface. CeO{sub 2} decreases the maximum energy barrier by 76.15 kcal/mol. The migration of H from H{sub 2}O to COS is the key for the hydrolysis reaction. C−O channel is easier to occur than C−S channel. Experimental result shows that adding of CeO{sub 2} can increase COS removal rate and prolong the 100% COS removal rate from 180 min to 210 min. The difference between Fe{sub 2}O{sub 3} and CeO{sub 2} for the hydrolysis of COS is characterized in the atomic charge transfer and the formation of H−O bond and H−S bond. The transfer effect of H in H{sub 2}O to S in COS over CeO{sub 2} decreases the energy barriers of hydrolysis reaction, and enhances the reaction

  1. Arctic surface temperatures from Metop AVHRR compared to in situ ocean and land data

    Directory of Open Access Journals (Sweden)

    G. Dybkjær

    2012-11-01

    Full Text Available The ice surface temperature (IST is an important boundary condition for both atmospheric and ocean and sea ice models and for coupled systems. An operational ice surface temperature product using satellite Metop AVHRR infra-red data was developed for MyOcean. The IST can be mapped in clear sky regions using a split window algorithm specially tuned for sea ice. Clear sky conditions prevail during spring in the Arctic, while persistent cloud cover limits data coverage during summer. The cloud covered regions are detected using the EUMETSAT cloud mask. The Metop IST compares to 2 m temperature at the Greenland ice cap Summit within STD error of 3.14 °C and to Arctic drifting buoy temperature data within STD error of 3.69 °C. A case study reveals that the in situ radiometer data versus satellite IST STD error can be much lower (0.73 °C and that the different in situ measurements complicate the validation. Differences and variability between Metop IST and in situ data are analysed and discussed. An inter-comparison of Metop IST, numerical weather prediction temperatures and in situ observation indicates large biases between the different quantities. Because of the scarcity of conventional surface temperature or surface air temperature data in the Arctic, the satellite IST data with its relatively good coverage can potentially add valuable information to model analysis for the Arctic atmosphere.

  2. Comparative investigation of surface transfer doping of hydrogen terminated diamond by high electron affinity insulators

    Energy Technology Data Exchange (ETDEWEB)

    Verona, C.; Marinelli, Marco; Verona-Rinati, G. [Dip. di Ingegneria Industriale, Università di Roma “Tor Vergata,” Via del Politecnico 1, I-00133 Roma (Italy); Ciccognani, W.; Colangeli, S.; Limiti, E. [Dip. di Ingegneria Elettronica, Università di Roma “Tor Vergata,” Via del Politecnico 1, I-00133 Roma (Italy)

    2016-07-14

    We report on a comparative study of transfer doping of hydrogenated single crystal diamond surface by insulators featured by high electron affinity, such as Nb{sub 2}O{sub 5}, WO{sub 3}, V{sub 2}O{sub 5}, and MoO{sub 3}. The low electron affinity Al{sub 2}O{sub 3} was also investigated for comparison. Hole transport properties were evaluated in the passivated hydrogenated diamond films by Hall effect measurements, and were compared to un-passivated diamond films (air-induced doping). A drastic improvement was observed in passivated samples in terms of conductivity, stability with time, and resistance to high temperatures. The efficiency of the investigated insulators, as electron accepting materials in hydrogenated diamond surface, is consistent with their electronic structure. These surface acceptor materials generate a higher hole sheet concentration, up to 6.5 × 10{sup 13} cm{sup −2}, and a lower sheet resistance, down to 2.6 kΩ/sq, in comparison to the atmosphere-induced values of about 1 × 10{sup 13} cm{sup −2} and 10 kΩ/sq, respectively. On the other hand, hole mobilities were reduced by using high electron affinity insulator dopants. Hole mobility as a function of hole concentration in a hydrogenated diamond layer was also investigated, showing a well-defined monotonically decreasing trend.

  3. Study on the surface density of surface-active substances through total-reflection X-ray absorption fine structure measurement.

    Science.gov (United States)

    Kashimoto, Kaoru; Takata, Youichi; Matsuda, Takashi; Ikeda, Norihiro; Matsubara, Hiroki; Takiue, Takanori; Aratono, Makoto; Tanida, Hajime; Watanabe, Iwao

    2006-09-26

    The total-reflection X-ray absorption fine structure (XAFS) method previously employed for the adsorption of dodecyltrimethylammonium bromide (DTAB) at the air/water interface was applied to that in the presence of NaBr. The surface concentration of the bromide ions Gamma(X)(B) of DTAB and NaBr was evaluated by using the Br K-edge absorption jump values of the total-reflection XAFS spectra and was compared to the corresponding value Gamma(H)(B) estimated from the dependence of surface tension on the bulk concentrations of DTAB m(1) and NaBr m(2). The Gamma(X)(B) values trace almost perfectly the Gamma(X)(B) versus m(1) curve up to a concentration near the critical micelle concentration (cmc) and deviate gradually above the concentration. This behavior is basically similar to that of the single DTAB system and ensures that the XAFS method is also applicable to the DTAB system, even in the presence of NaBr. In addition, this method was extended to the single nonionic amphiphile with covalently bonded bromine, and the surface concentrations of 6-bromo-1-hexanol (BrC6OH), Gamma(X)(1) and Gamma(H)(B), were evaluated and compared with each other. It was found that the Gamma(X)(1) value almost perfectly traces the Gamma(H)(1) versus m(1) curve, even at high surface concentrations. The excellent coincidence confirmed that the total-reflection XAFS method can be applied to the nonionic amphiphile system as well as a cationic surfactant with or without an added salt system. Finally, the difference between the Gamma(X)(B) and Gamma(H)(B) values observed in the DTAB with and without an added salt system is briefly described.

  4. The decontamination of soft-plated nickel surfaces compared to alternative surface materials used in radioactive transport and storage containers

    International Nuclear Information System (INIS)

    Zwicky, H.U.; Bedenig, D.O.; Bohringer, I.M.; Petrik, F.

    1983-01-01

    Surfaces of raw, nickel-plated, and epoxy-coated spheroidal graphite cast iron, together with stainless steel, were contaminated with a modified fission product solution then conditioned by heat treatment. This was followed by a variety of simple decontamination techniques. It was shown that the ease of removal of contaminations similar to those expected on a dry storage container surface is significantly affected by the roughness of the surface. The raw cast iron surface was virtually impossible to significantly decontaminate. Highest decontamination factors were obtained on nickel-plated and epoxy-painted surfaces using steam/detergent mixtures. Stainless steel only performed well in a polished condition. In a supplementary irradiation experiment, scanning electron microscopy indicated visible decomposition of an epoxy-painted surface at a gamma dose of 3.1 X 10 6 Gy (3.1 X 10 8 rad). A nickel-plated surface did not undergo any visible changes at the same dose

  5. Comparing strategies for selection of low-density SNPs for imputation-mediated genomic prediction in U. S. Holsteins.

    Science.gov (United States)

    He, Jun; Xu, Jiaqi; Wu, Xiao-Lin; Bauck, Stewart; Lee, Jungjae; Morota, Gota; Kachman, Stephen D; Spangler, Matthew L

    2018-04-01

    SNP chips are commonly used for genotyping animals in genomic selection but strategies for selecting low-density (LD) SNPs for imputation-mediated genomic selection have not been addressed adequately. The main purpose of the present study was to compare the performance of eight LD (6K) SNP panels, each selected by a different strategy exploiting a combination of three major factors: evenly-spaced SNPs, increased minor allele frequencies, and SNP-trait associations either for single traits independently or for all the three traits jointly. The imputation accuracies from 6K to 80K SNP genotypes were between 96.2 and 98.2%. Genomic prediction accuracies obtained using imputed 80K genotypes were between 0.817 and 0.821 for daughter pregnancy rate, between 0.838 and 0.844 for fat yield, and between 0.850 and 0.863 for milk yield. The two SNP panels optimized on the three major factors had the highest genomic prediction accuracy (0.821-0.863), and these accuracies were very close to those obtained using observed 80K genotypes (0.825-0.868). Further exploration of the underlying relationships showed that genomic prediction accuracies did not respond linearly to imputation accuracies, but were significantly affected by genotype (imputation) errors of SNPs in association with the traits to be predicted. SNPs optimal for map coverage and MAF were favorable for obtaining accurate imputation of genotypes whereas trait-associated SNPs improved genomic prediction accuracies. Thus, optimal LD SNP panels were the ones that combined both strengths. The present results have practical implications on the design of LD SNP chips for imputation-enabled genomic prediction.

  6. A comparative study on optical and magnetic resonance properties of near-surface NV centers in nano and bulk diamond

    International Nuclear Information System (INIS)

    Frederico Brandao

    2014-01-01

    Using shallow nitrogen-vacancy (NV) centers in diamond for applications in magnetometry requires the generation of stable defects in the NV charge state in sufficiently high density and high quality spin properties. Recent studies reported about NV defects close to the surface created by ion implantation or during chemical vapor deposition growth technique and in nanodiamonds point to a scenario where defects are stabilized in the neutral charge state and that the minority of negatively charged state defects have poor spin properties, i.e.g shorter coherence times compared to NV defects deeply localized in bulk diamond. This undesirable behavior appears to result from the interaction with rapidly fluctuating electric fields created by moving charges at the surface and with interface effects associated with the termination of the diamond surface. Here we report studies of photoluminescence and magnetic resonance properties of shallow NV ensembles created by low energy nitrogen ion implantation in electronic grade diamond substrate and nanodiamonds with low nitrogen concentration. We verified the shallow NV center spin properties through pulsed optically detected magnetic resonance (ODMR) protocols and found longitudinal time constant (T1) of a few milliseconds and transversal relaxation time constant (T2) of a few microseconds for shallow defects implanted in bulk diamond. For nanodiamonds, the T2 coherence time is similar to the case in bulk sample but on the other hand the T1 coherence time is ten times shorter than in bulk. Additionally was found the T2* is around one microsecond for shallow NV defects in bulk samples meanwhile in nanodiamonds it is around twenty nanoseconds. It worth to mention that all the measurements were performed in NV ensembles which show just two ODMR resonance lines with applied magnetic field as if they were magnetically equivalent. In that sense we are trying to apply chirped pulses and Ramsey pulse sequence to check this assumption

  7. The Osteoporosis Self-Assessment Tool versus alternative tests for selecting postmenopausal women for bone mineral density assessment: a comparative systematic review of accuracy

    DEFF Research Database (Denmark)

    Rud, B; Hilden, J; Hyldstrup, L

    2008-01-01

    We performed a systematic review of studies comparing the Osteoporosis Self-Assessment Tool (OST) and other tests used to select women for bone mineral density (BMD) assessment. In comparative meta-analyses, we found that the accuracy of OST was similar to other tests that are based on information...

  8. Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

    International Nuclear Information System (INIS)

    Lara-Castells, María Pilar de; Bartolomei, Massimiliano; Mitrushchenkov, Alexander O.; Stoll, Hermann

    2015-01-01

    The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = 3 He, 4 He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6–7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the accuracy of

  9. Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces.

    Science.gov (United States)

    de Lara-Castells, María Pilar; Bartolomei, Massimiliano; Mitrushchenkov, Alexander O; Stoll, Hermann

    2015-11-21

    The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = (3)He, (4)He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6-7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the accuracy of

  10. Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Bartolomei, Massimiliano [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)

    2015-11-21

    The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = {sup 3}He, {sup 4}He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6–7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the

  11. Formaldehyde Column Density Measurements as a Suitable Pathway to Estimate Near-Surface Ozone Tendencies from Space

    Science.gov (United States)

    Schroeder, Jason R.; Crawford, James H.; Fried, Alan; Walega, James; Weinheimer, Andrew; Wisthaler, Armin; Mueller, Markus; Mikoviny, Tomas; Chen, Gao; Shook, Michael; hide

    2016-01-01

    In support of future satellite missions that aim to address the current shortcomings in measuring air quality from space, NASA's Deriving Information on Surface Conditions from Column and Vertically Resolved Observations Relevant to Air Quality (DISCOVER-AQ) field campaign was designed to enable exploration of relationships between column measurements of trace species relevant to air quality at high spatial and temporal resolution. In the DISCOVER-AQ data set, a modest correlation (r2 = 0.45) between ozone (O3) and formaldehyde (CH2O) column densities was observed. Further analysis revealed regional variability in the O3-CH2O relationship, with Maryland having a strong relationship when data were viewed temporally and Houston having a strong relationship when data were viewed spatially. These differences in regional behavior are attributed to differences in volatile organic compound (VOC) emissions. In Maryland, biogenic VOCs were responsible for approx.28% of CH2O formation within the boundary layer column, causing CH2O to, in general, increase monotonically throughout the day. In Houston, persistent anthropogenic emissions dominated the local hydrocarbon environment, and no discernable diurnal trend in CH2O was observed. Box model simulations suggested that ambient CH2O mixing ratios have a weak diurnal trend (+/-20% throughout the day) due to photochemical effects, and that larger diurnal trends are associated with changes in hydrocarbon precursors. Finally, mathematical relationships were developed from first principles and were able to replicate the different behaviors seen in Maryland and Houston. While studies would be necessary to validate these results and determine the regional applicability of the O3-CH2O relationship, the results presented here provide compelling insight into the ability of future satellite missions to aid in monitoring near-surface air quality.

  12. Computational studies at the density functional theory (DFT) level about the surface functionalization of hexagonal monolayers by chitosan monomer

    Science.gov (United States)

    Ebrahimi, Javad; Ahangari, Morteza Ghorbanzadeh; Jahanshahi, Mohsen

    2018-05-01

    Theoretical investigations based on density functional theory have been carried out to understand the underlying interactions between the chitosan monomer and several types of hexagonal monolayers consisting of pristine and defected graphene and boron-nitride nanosheets. Based on the obtained results, it was found that the type of the interaction for all the systems is of non-covalent nature and the chitosan monomer physically interacts with the surface of mentioned nanostructures. The interaction strength was evaluated by calculating the adsorption energies for the considered systems and it was found that the adsorption of chitosan monomer accompanies by the release of about -0.67 and -0.66 eV energy for pristine graphene and h-BN monolayer, respectively. The role of structural defect has also been considered by embedding a Stone-Wales defect within the structure of mentioned monolayers and it was found that the introduced defect enhances the interactions between the chitosan monomer and nanostructures. The role of dispersion interactions has also been taken into account and it was found that these long-range interactions play the dominating role in the attachment of chitosan monomer onto the graphene sheet, while having strong contribution together with the electrostatic interactions for the stabilization of chitosan onto the surface of h-BN monolayer. For all the cases, the adsorption of chitosan monomer did not change the inherent electronic properties of the nanostructures based on the results of charge transfer analysis and energy gap calculations. The findings of the present work would be very useful in future investigations to explore the potential applications of these hybrid materials in materials science and bio-related fields.

  13. Bone density loss on computed tomography at 3-year follow-up in current compared to former male smokers

    International Nuclear Information System (INIS)

    Pompe, E.; Bartstra, J.; Verhaar, H.J.; Koning, H.J. de; Aalst, C.M. van der; Oudkerk, M.; Vliegenthart, R.; Lammers, J.-W.J.; Jong, P.A. de; Mohamed Hoesein, F.A.A.

    2017-01-01

    Objectives: Cigarette smoking negatively affects bone quality and increases fracture risk. Little is known on the effect of smoking cessation and computed tomography (CT)-derived bone mineral density (BMD) decline in the spine. We evaluated the association of current and former smoking with BMD decline after 3-year follow-up. Methods: Male current and former smokers participating in a lung cancer screening trial who underwent baseline and 3-year follow-up CT were included. BMD was measured by manual placement of a region of interest in the first lumbar vertebra and expressed in Hounsfield Unit (HU). Multiple linear regression analysis was used to evaluate the association between pack years smoked and smoking status with BMD decline. Results: 408 participants were included with median (25th–75th percentile) age of 59.4 (55.9–63.5) years. At the start of the study, 197 (48.3%) participants were current smokers and 211 (51.7%) were former smokers and had a similar amount of pack years. Current smokers had quit smoking for 6 (4–8) years prior to inclusion. There was no difference in BMD between current and former smokers at baseline (109 ± 34 HU vs. 108 ± 32 HU, p = 0.96). At 3-year follow-up, current smokers had a mean BMD decline of −3 ± 13 HU (p = 0.001), while BMD in former smokers did not change as compared to baseline (1 ± 13 HU, p = 0.34). After adjustment for BMD at baseline and body mass index, current smoking was independently associated with BMD decline (−3.8 HU, p = 0.003). Age, pack years, and the presence of a fracture at baseline did not associate with BMD decline. Conclusions: Current smokers showed a more rapid BMD decline over a 3-year period compared to former smokers. This information might be important to identify subjects at risk for osteoporosis and emphasizes the importance of smoking cessation in light of BMD decline.

  14. Bone density loss on computed tomography at 3-year follow-up in current compared to former male smokers

    Energy Technology Data Exchange (ETDEWEB)

    Pompe, E., E-mail: e.pompe@umcutrecht.nl [Department of Pulmonology, University Medical Center Utrecht, Utrecht (Netherlands); Bartstra, J. [Department of Radiology, University Medical Center Utrecht, Utrecht (Netherlands); Verhaar, H.J. [Department of Geriatric Medicine, University Medical Center Utrecht, Utrecht (Netherlands); Koning, H.J. de; Aalst, C.M. van der [Department of Public Health, Erasmus MC − University Medical Center Rotterdam, Rotterdam (Netherlands); Oudkerk, M. [University of Groningen, University Medical Center Groningen, Groningen, Department of Radiology (Netherlands); Vliegenthart, R. [University of Groningen, University Medical Center Groningen, Groningen, Department of Radiology (Netherlands); University of Groningen, University Medical Center Groningen, Center for Medical Imaging-North East Netherlands, Groningen (Netherlands); Lammers, J.-W.J. [Department of Pulmonology, University Medical Center Utrecht, Utrecht (Netherlands); Jong, P.A. de; Mohamed Hoesein, F.A.A. [Department of Radiology, University Medical Center Utrecht, Utrecht (Netherlands)

    2017-04-15

    Objectives: Cigarette smoking negatively affects bone quality and increases fracture risk. Little is known on the effect of smoking cessation and computed tomography (CT)-derived bone mineral density (BMD) decline in the spine. We evaluated the association of current and former smoking with BMD decline after 3-year follow-up. Methods: Male current and former smokers participating in a lung cancer screening trial who underwent baseline and 3-year follow-up CT were included. BMD was measured by manual placement of a region of interest in the first lumbar vertebra and expressed in Hounsfield Unit (HU). Multiple linear regression analysis was used to evaluate the association between pack years smoked and smoking status with BMD decline. Results: 408 participants were included with median (25th–75th percentile) age of 59.4 (55.9–63.5) years. At the start of the study, 197 (48.3%) participants were current smokers and 211 (51.7%) were former smokers and had a similar amount of pack years. Current smokers had quit smoking for 6 (4–8) years prior to inclusion. There was no difference in BMD between current and former smokers at baseline (109 ± 34 HU vs. 108 ± 32 HU, p = 0.96). At 3-year follow-up, current smokers had a mean BMD decline of −3 ± 13 HU (p = 0.001), while BMD in former smokers did not change as compared to baseline (1 ± 13 HU, p = 0.34). After adjustment for BMD at baseline and body mass index, current smoking was independently associated with BMD decline (−3.8 HU, p = 0.003). Age, pack years, and the presence of a fracture at baseline did not associate with BMD decline. Conclusions: Current smokers showed a more rapid BMD decline over a 3-year period compared to former smokers. This information might be important to identify subjects at risk for osteoporosis and emphasizes the importance of smoking cessation in light of BMD decline.

  15. Surface engineering of zirconium particles by molecular layer deposition: Significantly enhanced electrostatic safety at minimum loss of the energy density

    Science.gov (United States)

    Qin, Lijun; Yan, Ning; Hao, Haixia; An, Ting; Zhao, Fengqi; Feng, Hao

    2018-04-01

    Because of its high volumetric heat of oxidation, Zr powder is a promising high energy fuel/additive for rocket propellants. However, the application of Zr powder is restricted by its ultra-high electrostatic discharge sensitivity, which poses great hazards for handling, transportation and utilization of this material. By performing molecular layer deposition of polyimide using 1,2,4,5-benzenetetracarboxylic anhydride and ethylenediamine as the precursors, Zr particles can be uniformly encapsulated by thin layers of the polymer. The thicknesses of the encapsulation layers can be precisely controlled by adjusting the number of deposition cycle. High temperature annealing converts the polymer layer into a carbon coating. Results of thermal analyses reveal that the polymer or carbon coatings have little negative effect on the energy release process of the Zr powder. By varying the thickness of the polyimide or carbon coating, electrostatic discharge sensitivity of the Zr powder can be tuned in a wide range and its uncontrolled ignition hazard can be virtually eliminated. This research demonstrates the great potential of molecular layer deposition in effectively modifying the surface properties of highly reactive metal based energetic materials with minimum sacrifices of their energy densities.

  16. Potential drug – nanosensor conjugates: Raman, infrared absorption, surface – enhanced Raman, and density functional theory investigations of indolic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Pięta, Ewa, E-mail: Ewa.Pieta@ifj.edu.pl [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Krakow (Poland); Paluszkiewicz, Czesława [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Krakow (Poland); Oćwieja, Magdalena [J. Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, PL-30239 Krakow (Poland); Kwiatek, Wojciech M. [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Krakow (Poland)

    2017-05-15

    Highlights: • Molecular fragments involved in the adsorption process were determined. • Formation of hydrogen bonds with the negatively charged gold substrates was observed. • Indole moiety strongly interacts with gold nanosensors. • The synthesized sensors are characterized by high stability and reproducibility. • Chemical mechanism plays a crucial role in the enhancement of the Raman signal. - Abstract: An extremely important aspect of planning cancer treatment is not only the drug efficiency but also a number of challenges associated with the side effects and control of this process. That is why it is worth paying attention to the promising potential of the gold nanoparticles combined with a compound treated as a potential drug. This work presents Raman (RS), infrared absorption (IR) and surface–enhanced Raman scattering (SERS) spectroscopic investigations of N–acetyl–5–methoxytryptamine (melatonin) and α–methyl–DL–tryptophan, regarding as anti breast cancer agents. The experimental spectroscopic analysis was supported by the quantum-chemical calculations based on the B3LYP hybrid density functional theory (DFT) at the B3LYP 6–311G(d,p) level of theory. The studied compounds were adsorbed onto two colloidal gold nanosensors synthesized by a chemical reduction method using sodium borohydride (SB) and trisodium citrate (TC), respectively. Its morphology characteristics were obtained using transmission electron microscopy (TEM). It has been suggested that the NH moiety from the aromatic ring, a well-known proton donor, causes the formation of hydrogen bonds with the negatively charged gold surface.

  17. Effects of reduced terrestrial LiDAR point density on high-resolution grain crop surface models in precision agriculture.

    Science.gov (United States)

    Hämmerle, Martin; Höfle, Bernhard

    2014-12-16

    3D geodata play an increasingly important role in precision agriculture, e.g., for modeling in-field variations of grain crop features such as height or biomass. A common data capturing method is LiDAR, which often requires expensive equipment and produces large datasets. This study contributes to the improvement of 3D geodata capturing efficiency by assessing the effect of reduced scanning resolution on crop surface models (CSMs). The analysis is based on high-end LiDAR point clouds of grain crop fields of different varieties (rye and wheat) and nitrogen fertilization stages (100%, 50%, 10%). Lower scanning resolutions are simulated by keeping every n-th laser beam with increasing step widths n. For each iteration step, high-resolution CSMs (0.01 m2 cells) are derived and assessed regarding their coverage relative to a seamless CSM derived from the original point cloud, standard deviation of elevation and mean elevation. Reducing the resolution to, e.g., 25% still leads to a coverage of >90% and a mean CSM elevation of >96% of measured crop height. CSM types (maximum elevation or 90th-percentile elevation) react differently to reduced scanning resolutions in different crops (variety, density). The results can help to assess the trade-off between CSM quality and minimum requirements regarding equipment and capturing set-up.

  18. Muscle-tendon units localization and activation level analysis based on high-density surface EMG array and NMF algorithm

    Science.gov (United States)

    Huang, Chengjun; Chen, Xiang; Cao, Shuai; Zhang, Xu

    2016-12-01

    Objective. Some skeletal muscles can be subdivided into smaller segments called muscle-tendon units (MTUs). The purpose of this paper is to propose a framework to locate the active region of the corresponding MTUs within a single skeletal muscle and to analyze the activation level varieties of different MTUs during a dynamic motion task. Approach. Biceps brachii and gastrocnemius were selected as targeted muscles and three dynamic motion tasks were designed and studied. Eight healthy male subjects participated in the data collection experiments, and 128-channel surface electromyographic (sEMG) signals were collected with a high-density sEMG electrode grid (a grid consists of 8 rows and 16 columns). Then the sEMG envelopes matrix was factorized into a matrix of weighting vectors and a matrix of time-varying coefficients by nonnegative matrix factorization algorithm. Main results. The experimental results demonstrated that the weightings vectors, which represent invariant pattern of muscle activity across all channels, could be used to estimate the location of MTUs and the time-varying coefficients could be used to depict the variation of MTUs activation level during dynamic motion task. Significance. The proposed method provides one way to analyze in-depth the functional state of MTUs during dynamic tasks and thus can be employed on multiple noteworthy sEMG-based applications such as muscle force estimation, muscle fatigue research and the control of myoelectric prostheses. This work was supported by the National Nature Science Foundation of China under Grant 61431017 and 61271138.

  19. GEOQUIMICO : an interactive tool for comparing sorption conceptual models (surface complexation modeling versus K[D])

    International Nuclear Information System (INIS)

    Hammond, Glenn E.; Cygan, Randall Timothy

    2007-01-01

    Within reactive geochemical transport, several conceptual models exist for simulating sorption processes in the subsurface. Historically, the K D approach has been the method of choice due to ease of implementation within a reactive transport model and straightforward comparison with experimental data. However, for modeling complex sorption phenomenon (e.g. sorption of radionuclides onto mineral surfaces), this approach does not systematically account for variations in location, time, or chemical conditions, and more sophisticated methods such as a surface complexation model (SCM) must be utilized. It is critical to determine which conceptual model to use; that is, when the material variation becomes important to regulatory decisions. The geochemical transport tool GEOQUIMICO has been developed to assist in this decision-making process. GEOQUIMICO provides a user-friendly framework for comparing the accuracy and performance of sorption conceptual models. The model currently supports the K D and SCM conceptual models. The code is written in the object-oriented Java programming language to facilitate model development and improve code portability. The basic theory underlying geochemical transport and the sorption conceptual models noted above is presented in this report. Explanations are provided of how these physicochemical processes are instrumented in GEOQUIMICO and a brief verification study comparing GEOQUIMICO results to data found in the literature is given

  20. Comparative study of submerged and surface culture acetification process for orange vinegar.

    Science.gov (United States)

    Cejudo-Bastante, Cristina; Durán-Guerrero, Enrique; García-Barroso, Carmelo; Castro-Mejías, Remedios

    2018-02-01

    The two main acetification methodologies generally employed in the production of vinegar (surface and submerged cultures) were studied and compared for the production of orange vinegar. Polyphenols (UPLC/DAD) and volatiles compounds (SBSE-GC/MS) were considered as the main variables in the comparative study. Sensory characteristics of the obtained vinegars were also evaluated. Seventeen polyphenols and 24 volatile compounds were determined in the samples during both acetification processes. For phenolic compounds, analysis of variance showed significant higher concentrations when surface culture acetification was employed. However, for the majority of volatile compounds higher contents were observed for submerged culture acetification process, and it was also reflected in the sensory analysis, presenting higher scores for the different descriptors. Multivariate statistical analysis such as principal component analysis demonstrated the possibility of discriminating the samples regarding the type of acetification process. Polyphenols such as apigenin derivative or ferulic acid and volatile compounds such as 4-vinylguaiacol, decanoic acid, nootkatone, trans-geraniol, β-citronellol or α-terpineol, among others, were those compounds that contributed more to the discrimination of the samples. The acetification process employed in the production of orange vinegar has been demonstrated to be very significant for the final characteristics of the vinegar obtained. So it must be carefully controlled to obtain high quality products. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  1. Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant.

    Science.gov (United States)

    Caleman, Carl; van Maaren, Paul J; Hong, Minyan; Hub, Jochen S; Costa, Luciano T; van der Spoel, David

    2012-01-10

    The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular mechanics force field could not describe both organic liquids and biomolecules with a single parameter set. Here, we devise a benchmark for force fields in order to test the ability of existing force fields to reproduce some key properties of organic liquids, namely, the density, enthalpy of vaporization, the surface tension, the heat capacity at constant volume and pressure, the isothermal compressibility, the volumetric expansion coefficient, and the static dielectric constant. Well over 1200 experimental measurements were used for comparison to the simulations of 146 organic liquids. Novel polynomial interpolations of the dielectric constant (32 molecules), heat capacity at constant pressure (three molecules), and the isothermal compressibility (53 molecules) as a function of the temperature have been made, based on experimental data, in order to be able to compare simulation results to them. To compute the heat capacities, we applied the two phase thermodynamics method (Lin et al. J. Chem. Phys.2003, 119, 11792), which allows one to compute thermodynamic properties on the basis of the density of states as derived from the velocity autocorrelation function. The method is implemented in a new utility within the GROMACS molecular simulation package, named g_dos, and a detailed exposé of the underlying equations is presented. The purpose of this work is to establish the state of the art of two popular force fields, OPLS/AA (all-atom optimized potential for liquid simulation) and GAFF (generalized Amber force field), to find common bottlenecks, i.e., particularly difficult molecules, and to serve as a reference point for future force field development. To make for a fair playing field, all molecules were evaluated with the same parameter settings, such as thermostats and barostats

  2. Surface Density of the Hendra G Protein Modulates Hendra F Protein-Promoted Membrane Fusion: Role for Hendra G Protein Trafficking and Degradation

    OpenAIRE

    Whitman, Shannon D.; Dutch, Rebecca Ellis

    2007-01-01

    Hendra virus, like most paramyxoviruses, requires both a fusion (F) and attachment (G) protein for promotion of cell-cell fusion. Recent studies determined that Hendra F is proteolytically processed by the cellular protease cathepsin L after endocytosis. This unique cathepsin L processing results in a small percentage of Hendra F on the cell surface. To determine how the surface densities of the two Hendra glycoproteins affect fusion promotion, we performed experiments that varied the levels ...

  3. Analysis of structure and vibrational dynamics of the BeTe(001) surface using X-ray diffraction, Raman spectroscopy, and density functional theory

    DEFF Research Database (Denmark)

    Kumpf, C.; Müller, A.; Weigand, W.

    2003-01-01

    The atomic structure and lattice dynamics of epitaxial BeTe(001) thin films are derived from surface x-ray diffraction and Raman spectroscopy. On the Te-rich BeTe(001) surface [1 (1) over bar0]-oriented Te dimers are identified. They cause a (2 X 1) superstructure and induce a pronounced buckling...... geometry and the vibration modes are in very good agreement with the results of density functional theory calculations....

  4. Housing Density and Ecosystem Function: Comparing the Impacts of Rural, Exurban, and Suburban Densities on Fire Hazard, Water Availability, and House and Road Distance Effects

    Directory of Open Access Journals (Sweden)

    Jelena Vukomanovic

    2013-11-01

    Full Text Available Many amenity-rich regions are experiencing rapid land-use change through low-density residential development or exurbanization. Those same natural-resource amenities that attracted migration are often degraded by housing growth and associated development. This study examines the impacts of exurbanization on three ecosystem indicators (fire hazard, water availability, and generalized distance effects of houses and roads and compares them to areas with rural and suburban housing densities in the Sonoita Plain, southeastern Arizona. We found that although they support significantly lower population densities, exurban areas have impacts on ecosystem function comparable to suburban areas. Exurban areas had the highest potential for fire, suggesting that it is the presence of people rather than the density that increases fire hazard. The increase in the number of wells in exurban areas far exceeded suburban areas and matched increases for agricultural use in rural areas. When the impacts of houses and roads on ecosystem function were considered, 98% of exurban areas were “highly” or “very highly” impacted, compared to 100% for suburban areas and 35% for rural areas. Since development in the area is not readily visible, assessing the spatial extent of impacts is important for understanding the vulnerability of systems and guiding decisions about development.

  5. Comparative reactivity of the myeloperoxidase-derived oxidants HOCl and HOSCN with low-density lipoprotein (LDL)

    DEFF Research Database (Denmark)

    Ismael, Fahd O; Proudfoot, Julie M; Brown, Bronwyn E

    2015-01-01

    Atherosclerosis is characterised by the accumulation of lipids within macrophages in the artery wall. Low-density lipoprotein (LDL) is the source of this lipid, owing to the uptake of oxidised LDL by scavenger receptors. Myeloperoxidase (MPO) released by leukocytes during inflammation produces ox...

  6. Radiological assessment of breast density by visual classification (BI-RADS) compared to automated volumetric digital software (Quantra): implications for clinical practice.

    Science.gov (United States)

    Regini, Elisa; Mariscotti, Giovanna; Durando, Manuela; Ghione, Gianluca; Luparia, Andrea; Campanino, Pier Paolo; Bianchi, Caterina Chiara; Bergamasco, Laura; Fonio, Paolo; Gandini, Giovanni

    2014-10-01

    This study was done to assess breast density on digital mammography and digital breast tomosynthesis according to the visual Breast Imaging Reporting and Data System (BI-RADS) classification, to compare visual assessment with Quantra software for automated density measurement, and to establish the role of the software in clinical practice. We analysed 200 digital mammograms performed in 2D and 3D modality, 100 of which positive for breast cancer and 100 negative. Radiological density was assessed with the BI-RADS classification; a Quantra density cut-off value was sought on the 2D images only to discriminate between BI-RADS categories 1-2 and BI-RADS 3-4. Breast density was correlated with age, use of hormone therapy, and increased risk of disease. The agreement between the 2D and 3D assessments of BI-RADS density was high (K 0.96). A cut-off value of 21% is that which allows us to best discriminate between BI-RADS categories 1-2 and 3-4. Breast density was negatively correlated to age (r = -0.44) and positively to use of hormone therapy (p = 0.0004). Quantra density was higher in breasts with cancer than in healthy breasts. There is no clear difference between the visual assessments of density on 2D and 3D images. Use of the automated system requires the adoption of a cut-off value (set at 21%) to effectively discriminate BI-RADS 1-2 and 3-4, and could be useful in clinical practice.

  7. Group contribution and parachor analysis of experimental data on densities and surface tension for six ionic liquids with the [PF6] anion

    Czech Academy of Sciences Publication Activity Database

    Klomfar, Jaroslav; Součková, Monika; Pátek, Jaroslav

    2015-01-01

    Roč. 385, January (2015), s. 62-71 ISSN 0378-3812 R&D Projects: GA ČR GA13-00145S Institutional support: RVO:61388998 Keywords : ionic liquid * density * surface tension * odd-even effect Subject RIV: BJ - Thermodynamics Impact factor: 1.846, year: 2015

  8. Density Functional Theory Calculations of the Dissociation of H[2] on (100) 2H-MoS[2] Surfaces: A Key Step in the Hydroprocessing of Crude Oil

    Science.gov (United States)

    Todorova, Teodora; Alexiev, Valentin; Weber, Thomas

    2006-01-01

    Hydrogen activation on the (100) surface of MoS[2] structures was investigated by means of density functional theory calculations. Linear and quadratic synchronous transit methods with a conjugate gradient refinement of the saddle point were used to localize transition states. The calculations include heterolytic and homolytic dissociation of…

  9. User's guide for SLWDN9, a code for calculating flux-surfaced-averaging of alpha densities, currents, and heating in non-circular tokamaks

    International Nuclear Information System (INIS)

    Hively, L.M.; Miley, G.M.

    1980-03-01

    The code calculates flux-surfaced-averaged values of alpha density, current, and electron/ion heating profiles in realistic, non-circular tokamak plasmas. The code is written in FORTRAN and execute on the CRAY-1 machine at the Magnetic Fusion Energy Computer Center

  10. A comparative study of surface waves inversion techniques at strong motion recording sites in Greece

    Science.gov (United States)

    Panagiotis C. Pelekis,; Savvaidis, Alexandros; Kayen, Robert E.; Vlachakis, Vasileios S.; Athanasopoulos, George A.

    2015-01-01

    Surface wave method was used for the estimation of Vs vs depth profile at 10 strong motion stations in Greece. The dispersion data were obtained by SASW method, utilizing a pair of electromechanical harmonic-wave source (shakers) or a random source (drop weight). In this study, three inversion techniques were used a) a recently proposed Simplified Inversion Method (SIM), b) an inversion technique based on a neighborhood algorithm (NA) which allows the incorporation of a priori information regarding the subsurface structure parameters, and c) Occam's inversion algorithm. For each site constant value of Poisson's ratio was assumed (ν=0.4) since the objective of the current study is the comparison of the three inversion schemes regardless the uncertainties resulting due to the lack of geotechnical data. A penalty function was introduced to quantify the deviations of the derived Vs profiles. The Vs models are compared as of Vs(z), Vs30 and EC8 soil category, in order to show the insignificance of the existing variations. The comparison results showed that the average variation of SIM profiles is 9% and 4.9% comparing with NA and Occam's profiles respectively whilst the average difference of Vs30 values obtained from SIM is 7.4% and 5.0% compared with NA and Occam's.

  11. Comparing experts and novices in Martian surface feature change detection and identification

    Science.gov (United States)

    Wardlaw, Jessica; Sprinks, James; Houghton, Robert; Muller, Jan-Peter; Sidiropoulos, Panagiotis; Bamford, Steven; Marsh, Stuart

    2018-02-01

    Change detection in satellite images is a key concern of the Earth Observation field for environmental and climate change monitoring. Satellite images also provide important clues to both the past and present surface conditions of other planets, which cannot be validated on the ground. With the volume of satellite imagery continuing to grow, the inadequacy of computerised solutions to manage and process imagery to the required professional standard is of critical concern. Whilst studies find the crowd sourcing approach suitable for the counting of impact craters in single images, images of higher resolution contain a much wider range of features, and the performance of novices in identifying more complex features and detecting change, remains unknown. This paper presents a first step towards understanding whether novices can identify and annotate changes in different geomorphological features. A website was developed to enable visitors to flick between two images of the same location on Mars taken at different times and classify 1) if a surface feature changed and if so, 2) what feature had changed from a pre-defined list of six. Planetary scientists provided ;expert; data against which classifications made by novices could be compared when the project subsequently went public. Whilst no significant difference was found in images identified with surface changes by expert and novices, results exhibited differences in consensus within and between experts and novices when asked to classify the type of change. Experts demonstrated higher levels of agreement in classification of changes as dust devil tracks, slope streaks and impact craters than other features, whilst the consensus of novices was consistent across feature types; furthermore, the level of consensus amongst regardless of feature type. These trends are secondary to the low levels of consensus found, regardless of feature type or classifier expertise. These findings demand the attention of researchers who

  12. An in vitro investigation to compare the surface roughness of auto glazed, reglazed and chair side polished surfaces of Ivoclar and Vita feldspathic porcelain.

    Science.gov (United States)

    Sethi, Sumit; Kakade, Dilip; Jambhekar, Shantanu; Jain, Vinay

    2013-12-01

    The change in surface roughness after different surface finishing techniques has attracted the attention of several prosthodontists regarding wear of opposing teeth or restorative material and the strength; plaque retention and appearance of the restoration. However, there is considerable controversy concerning the best methods to achieve the smoothest and strongest porcelain restorations after chair side clinical adjustments. The purpose of this in vitro study was to compare the average surface roughness of a self-glazed surface, a chair side polished surface and a reglazed surface of ceramic. Two feldspathic porcelain, namely VITA VMK94 (Vita Zahnfabrik, Bad Sachingen, Germany) and IVOCLAR CLASSIC (Vivadent AG, FL-9494 Schaan, Liechtenstein) were selected to fabricate 20 specimens of each in the shape of shade guide tabs. A medium-grit diamond rotary cutting instrument was used to remove the glaze layer, and then the surface of half the specimens were re-glazed and the other half were polished using a well-defined sequence of polishing comprising of: Shofu porcelain polishing system, White gloss disc/polishing wheel, Silicone cone with diamond polishing paste and finally with small buff wheel with pumice slurry. The surface roughness (Ra) (μm) of the specimens was evaluated using a profilometer and scanning electron microscope. The data were statistically analyzed by using Student's t test. The results had shown that there is no statistically significant difference both quantitatively and qualitatively, between the surface roughness of reglazed and chair-side polished surface. In addition, both reglazed and chair-side polished surfaces are better than the autoglazed surface. Within all the groups, there is no significant difference between companies. Polishing an adjusted porcelain surface with the suggested sequence of polishing will lead to a finish similar to a re-glazed surface. Therefore chair-side polishing can be a good alternative to reglazing for

  13. Comparative study of normal and branched alkane monolayer films adsorbed on a solid surface. I. Structure

    DEFF Research Database (Denmark)

    Enevoldsen, Ann Dorrit; Hansen, Flemming Yssing; Diama, A.

    2007-01-01

    their backbone and squalane has, in addition, six methyl side groups. Upon adsorption, there are significant differences as well as similarities in the behavior of these molecular films. Both molecules form ordered structures at low temperatures; however, while the melting point of the two-dimensional (2D......The structure of a monolayer film of the branched alkane squalane (C30H62) adsorbed on graphite has been studied by neutron diffraction and molecular dynamics (MD) simulations and compared with a similar study of the n-alkane tetracosane (n-C24H52). Both molecules have 24 carbon atoms along...... temperature. The neutron diffraction data show that the translational order in the squalane monolayer is significantly less than in the tetracosane monolayer. The authors' MD simulations suggest that this is caused by a distortion of the squalane molecules upon adsorption on the graphite surface. When...

  14. Comparative Study of Leaf Surface Texture and Ability to Expand of Cured Tobacco

    Directory of Open Access Journals (Sweden)

    Rohr R

    2014-12-01

    Full Text Available Tobacco leaf texture, appreciated by the difference of surface roughness of cured leaves, is studies with light microscopy and scanning electron microscopy (SEM. The leaf texture is obviously determined by the presence or absence of conical cellular protuberances on the adaxial side of the leaf. Considering the anatomic point of view, the leaf thickness, always more important when the leaf texture is open, is the only objective criterion which could be associated to the texture. The ultra-structural study with SEM and transmission electron microscopy (TEM demonstrates that the expansion capacity of tobacco doesn't rely on cytological factors such as cellular reserves or debris. The expansion capacity could be inversely proportional with the relative importance of the mesophyll comparing to palisade parenchyma. On the studied material, no direct relation between the leaf texture and the expansion capacity has been noticed.

  15. Motion of small cross-channel clusters on W(2 1 1) surface: A density functional theory study

    Science.gov (United States)

    Jurczyszyn, L.; Antczak, G.

    2014-04-01

    The adsorption and diffusion of cross-channel ad-dimers and ad-trimers was investigated using ab-initio DFT calculations. In contrast to in-channel dimers, the motion of cross-channel dimers proceeds one ad-atom at the time with an activation energy comparable to observed for quasi-isolated ad-atoms. The separation of ad-atoms by the surface channel wall lowers, but not eliminates, ad-atoms interactions. Pair interactions show long-range oscillatory behavior with an electronic origin. The short range interactions are modified by creation of straight and staggered direct bonds. Motion of ad-trimers proceeds in the same fashion as for cross-channel ad-dimers.

  16. STIR Proposal For Research Area 2.1.2 Surface Energy Balance: Transient Soil Density Impacts Land Surface Characteristics and Characterization

    Science.gov (United States)

    2015-12-22

    and K.J. Coughlam. 1976. The nature of changes in bulk density with water content in a cracking clay . Aust. J. Soil Res. 15:27-37. Brooks, R. H... density . Parameter Bulk density Mg m -3 1.1 1.25 1.4 Clay loam r 0.091 0.088 0.084 s 0.522 0.480 0.441 Ks (cm d -1 ) 53.2 22.5 9.6 Silt... density = 1.25 Mg m-3 were estimated with ROSETTA (Schaap et al., 2001). Parameter Bulk density Mg m -3 1.1 1.25 1.4 Clay loam r 0.080 0.088

  17. Comparing and Combining Remotely Sensed Land Surface Temperature Products for Improved Hydrological Applications

    Directory of Open Access Journals (Sweden)

    Robert M. Parinussa

    2016-02-01

    Full Text Available Land surface temperature (LST is an important variable that provides a valuable connection between the energy and water budget and is strongly linked to land surface hydrology. Space-borne remote sensing provides a consistent means for regularly observing LST using thermal infrared (TIR and passive microwave observations each with unique strengths and weaknesses. The spatial resolution of TIR based LST observations is around 1 km, a major advantage when compared to passive microwave observations (around 10 km. However, a major advantage of passive microwaves is their cloud penetrating capability making them all-weather sensors whereas TIR observations are routinely masked under the presence of clouds and aerosols. In this study, a relatively simple combination approach that benefits from the cloud penetrating capacity of passive microwave sensors was proposed. In the first step, TIR and passive microwave LST products were compared over Australia for both anomalies and raw timeseries. A very high agreement was shown over the vast majority of the country with R2 typically ranging from 0.50 to 0.75 for the anomalies and from 0.80 to 1.00 for the raw timeseries. Then, the scalability of the passive microwave based LST product was examined and a pixel based merging approach through linear scaling was proposed. The individual and merged LST products were further compared against independent LST from the re-analysis model outputs. This comparison revealed that the TIR based LST product agrees best with the re-analysis data (R2 0.26 for anomalies and R2 0.76 for raw data, followed by the passive microwave LST product (R2 0.16 for anomalies and R2 0.66 for raw data and the combined LST product (R2 0.18 for anomalies and R2 0.62 for raw data. It should be noted that the drop in performance comes with an increased revisit frequency of approximately 20% compared to the revised frequency of the TIR alone. Additionally, this comparison against re

  18. Density function theoretical investigation on the Ni3PP structure and the hydrogen adsorption property of the Ni2P(0001) surface

    OpenAIRE

    Ariga, Hiroko; Kawashima, Mayumi; Takakusagi, Satoru; Asakura, Kiyotaka

    2013-01-01

    The electronic and structural properties of a phosphorus-terminated structure of Ni2P(0001) surface (Ni3PP) are investigated by density functional theory (DFT) calculations. Phosphorus adsorption largely stabilizes the Ni2P(0001) surface by creating Ni-P bonds on the Ni trimer. Atomic hydrogen can adsorb on the topmost P site although its adsorption energy is much lower than its adsorption energy on the Ni trimer site of the Ni3P2 surface. Our results suggest that the Ni trimer is the key fac...

  19. Ion-nanostructure interaction. Comparing simulation and experiment towards surface structuring using nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Holland-Moritz, Henry

    2016-10-18

    Nanotechnology is a buzzword in context of the proceeding miniaturization of devices and their components. Nanoparticles (NPs) can nowadays easily be synthesized from different material compositions by different chemical and physical processes. However, most of these techniques work close to or at the thermal equilibrium. One subsequent approach to tune materials beyond equilibrium conditions is ion beam irradiation. An important effect of this approach is sputtering. Sputtering is enhanced in NPs compared to their bulk counterparts due to their large surface-to-volume ratio, especially when the ion range matches the NP size. In this work, the sputtering effects of Ar{sup +} and Ga{sup +} ion irradiated Au nanoparticles are investigated in detail by Monte Carlo (MC) and molecular dynamics (MD) simulations and a variety of experiments. The sputtering of Ar{sup +} and Ga{sup +} irradiated Au NPs was investigated as a function of ion energy, NP size and impact parameter by the MC code iradina and MD code parcas. The simulation results are directly compared to experiments using high resolution scanning electron microscopy (SEM) of Au NPs on top of Si, whereat the sputter yields are significantly enhanced compared to the MC simulations. Additionally, the interaction of NPs and substrate were investigated by Rutherford backscatter spectrometry (RBS), atomic force microscopy (AFM) and scanning transmission electron microscopy (STEM). A new MC code was developed to study the redeposition of sputtered atoms of Ga{sup +} irradiated Au NP arrays on neighboring NPs. The redeposition can lead to growth of NPs with diameters of 1 nm in vicinity of ∝50 nm NP. These simulations are directly compared to an in situ experiment. Nanostructures, spherical NPs as well as nanowires (NWs) are used as irradiation masks to structure lithium niobate (LNO) using the ion beam enhanced etching (IBEE) technique. The aspect ratio of the obtained structures can be enhanced by a second IBEE step

  20. Small Nerve Fiber Quantification in the Diagnosis of Diabetic Sensorimotor Polyneuropathy: Comparing Corneal Confocal Microscopy With Intraepidermal Nerve Fiber Density

    OpenAIRE

    Chen, Xin; Graham, Jim; Dabbah, Mohammad A.; Petropoulos, Ioannis N.; Ponirakis, Georgios; Asghar, Omar; Alam, Uazman; Marshall, Andrew; Fadavi, Hassan; Ferdousi, Maryam; Azmi, Shazli; Tavakoli, Mitra; Efron, Nathan; Jeziorska, Maria; Malik, Rayaz A.

    2015-01-01

    OBJECTIVE Quantitative assessment of small fiber damage is key to the early diagnosis and assessment of progression or regression of diabetic sensorimotor polyneuropathy (DSPN). Intraepidermal nerve fiber density (IENFD) is the current gold standard, but corneal confocal microscopy (CCM), an in vivo ophthalmic imaging modality, has the potential to be a noninvasive and objective image biomarker for identifying small fiber damage. The purpose of this study was to determine the diagnostic perfo...

  1. Small nerve fibre quantification in the diagnosis of diabetic sensorimotor polyneuropathy: comparing corneal confocal microscopy with intraepidermal nerve fibre density

    OpenAIRE

    Chen, Xin; Graham, Jim; Dabbah, Mohammad; Petropoulos, Ioannis N.; Ponirakis, Georgis; Asghar, Omar; Alam, Uazman; Marshall, Andrew; Fadavi, Hassan; Ferdousi, Maryam; Azmir, Shazli; Tavakoli, Mitra; Efron, Nathan; Jeziorska, Maria; Malik, Rayaz

    2015-01-01

    OBJECTIVE: Quantitative assessment of small fiber damage is key to the early diagnosis and assessment of progression or regression of diabetic sensorimotor polyneuropathy (DSPN). Intraepidermal nerve fiber density (IENFD) is the current gold standard, but corneal confocal microscopy (CCM), an in vivo ophthalmic imaging modality, has the potential to be a noninvasive and objective image biomarker for identifying small fiber damage. The purpose of this study was to determine the diagnostic perf...

  2. Comparative analysis of Vening-Meinesz Moritz isostatic models using the constant and variable crust-mantle density contrast - a case study of Zealandia

    Science.gov (United States)

    Bagherbandi, Mohammad; Tenzer, Robert

    2013-04-01

    We compare three different numerical schemes of treating the Moho density contrast in gravimetric inverse problems for finding the Moho depths. The results are validated using the global crustal model CRUST2.0, which is determined based purely on seismic data. Firstly, the gravimetric recovery of the Moho depths is realized by solving Moritz's generalization of the Vening-Meinesz inverse problem of isostasy while the constant Moho density contrast is adopted. The Pratt-Hayford isostatic model is then facilitated to estimate the variable Moho density contrast. This variable Moho density contrast is subsequently used to determine the Moho depths. Finally, the combined least-squares approach is applied to estimate jointly the Moho depths and density contract based on a priori error model. The EGM2008 global gravity model and the DTM2006.0 global topographic/bathymetric model are used to generate the isostatic gravity anomalies. The comparison of numerical results reveals that the optimal isostatic inverse scheme should take into consideration both the variable depth and density of compensation. This is achieved by applying the combined least-squares approach for a simultaneous estimation of both Moho parameters. We demonstrate that the result obtained using this method has the best agreement with the CRUST2.0 Moho depths. The numerical experiments are conducted at the regional study area of New Zealand's continental shelf.

  3. Complementing the Lagrangian Density of the E. M. Field and the Surface Integral of the p-v Vector Product

    NARCIS (Netherlands)

    Rashid, M.

    2011-01-01

    Considering the Lagrangian density of the electromagnetic field, a 4 × 4 transformation matrix is found which can be used to include two of the symmetrized Maxwell’s equations as one of the Euler-Lagrange equations of the complete Lagrangian density. The 4 × 4 transformation matrix introduces newly

  4. A comparative study of volumetric breast density estimation in digital mammography and magnetic resonance imaging: results from a high-risk population

    Science.gov (United States)

    Kontos, Despina; Xing, Ye; Bakic, Predrag R.; Conant, Emily F.; Maidment, Andrew D. A.

    2010-03-01

    We performed a study to compare methods for volumetric breast density estimation in digital mammography (DM) and magnetic resonance imaging (MRI) for a high-risk population of women. DM and MRI images of the unaffected breast from 32 women with recently detected abnormalities and/or previously diagnosed breast cancer (age range 31-78 yrs, mean 50.3 yrs) were retrospectively analyzed. DM images were analyzed using QuantraTM (Hologic Inc). The MRI images were analyzed using a fuzzy-C-means segmentation algorithm on the T1 map. Both methods were compared to Cumulus (Univ. Toronto). Volumetric breast density estimates from DM and MRI are highly correlated (r=0.90, pwomen with very low-density breasts (peffects in MRI and differences in the computational aspects of the image analysis methods in MRI and DM. The good correlation between the volumetric and the area-based measures, shown to correlate with breast cancer risk, suggests that both DM and MRI volumetric breast density measures can aid in breast cancer risk assessment. Further work is underway to fully-investigate the association between volumetric breast density measures and breast cancer risk.

  5. Diagnostics comparing sea surface temperature feedbacks from operational hurricane forecasts to observations

    Directory of Open Access Journals (Sweden)

    Ian D. Lloyd

    2011-11-01

    Full Text Available This paper examines the ability of recent versions of the Geophysical Fluid Dynamics Laboratory Operational Hurricane Forecast Model (GHM to reproduce the observed relationship between hurricane intensity and hurricane-induced Sea Surface Temperature (SST cooling. The analysis was performed by taking a Lagrangian composite of all hurricanes in the North Atlantic from 1998–2009 in observations and 2005–2009 for the GHM. A marked improvement in the intensity-SST relationship for the GHM compared to observations was found between the years 2005 and 2006–2009 due to the introduction of warm-core eddies, a representation of the loop current, and changes to the drag coefficient parameterization for bulk turbulent flux computation. A Conceptual Hurricane Intensity Model illustrates the essential steady-state characteristics of the intensity-SST relationship and is explained by two coupled equations for the atmosphere and ocean. The conceptual model qualitatively matches observations and the 2006–2009 period in the GHM, and presents supporting evidence for the conclusion that weaker upper oceanic thermal stratification in the Gulf of Mexico, caused by the introduction of the loop current and warm core eddies, is crucial to explaining the observed SST-intensity pattern. The diagnostics proposed by the conceptual model offer an independent set of metrics for comparing operational hurricane forecast models to observations.

  6. A comparative study on the direct deposition of μc-Si:H and plasma-induced recrystallization of a-Si:H: Insight into Si crystallization in a high-density plasma

    Science.gov (United States)

    Zhou, H. P.; Xu, M.; Xu, S.; Feng, Y. Y.; Xu, L. X.; Wei, D. Y.; Xiao, S. Q.

    2018-03-01

    Deep insight into the crystallization mechanism of amorphous silicon is of theoretical and technological significance for the preparation of high-quality microcrystalline/polycrystalline silicon. In this work, we intensively compare the present two plasma-involved routes, i.e., the direct deposition and recrystallization of precursor amorphous silicon (a-Si) films, to fabricate microcrystalline silicon. Both the directly deposited and recrystallized samples show multi-layered structures as revealed by electronic microscopy. High-density hydrogen plasma involved recrystallization process, which is mediated by the hydrogen diffusion into the deep region of the precursor a-Si film, displays significantly different nucleation configuration, interface properties, and crystallite shape. The underlying mechanisms are analyzed in combination with the interplay of high-density plasma and growing or treated surface.

  7. Comparative inhalation toxicity of multi-wall carbon nanotubes, graphene, graphite nanoplatelets and low surface carbon black

    Science.gov (United States)

    2013-01-01

    Background Carbon nanotubes, graphene, graphite nanoplatelets and carbon black are seemingly chemically identical carbon-based nano-materials with broad technological applications. Carbon nanotubes and carbon black possess different inhalation toxicities, whereas little is known about graphene and graphite nanoplatelets. Methods In order to compare the inhalation toxicity of the mentioned carbon-based nanomaterials, male Wistar rats were exposed head-nose to atmospheres of the respective materials for 6 hours per day on 5 consecutive days. Target concentrations were 0.1, 0.5, or 2.5 mg/m3 for multi-wall carbon nanotubes and 0.5, 2.5, or 10 mg/m3 for graphene, graphite nanoplatelets and low-surface carbon black. Toxicity was determined after end of exposure and after three-week recovery using broncho-alveolar lavage fluid and microscopic examinations of the entire respiratory tract. Results No adverse effects were observed after inhalation exposure to 10 mg/m3 graphite nanoplatelets or relatively low specific surface area carbon black. Increases of lavage markers indicative for inflammatory processes started at exposure concentration of 0.5 mg/m3 for multi-wall carbon nanotubes and 10 mg/m3 for graphene. Consistent with the changes in lavage fluid, microgranulomas were observed at 2.5 mg/m3 multi-wall carbon nanotubes and 10 mg/m3 graphene. In order to evaluate volumetric loading of the lung as the key parameter driving the toxicity, deposited particle volume was calculated, taking into account different methods to determine the agglomerate density. However, the calculated volumetric load did not correlate to the toxicity, nor did the particle surface burden of the lung. Conclusions The inhalation toxicity of the investigated carbon-based materials is likely to be a complex interaction of several parameters. Until the properties which govern the toxicity are identified, testing by short-term inhalation is the best option to identify hazardous properties in

  8. Comparison of surface vacuum ultraviolet emissions with resonance level number densities. II. Rare-gas plasmas and Ar-molecular gas mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Boffard, John B., E-mail: jboffard@wisc.edu; Lin, Chun C. [Department of Physics, University of Wisconsin, Madison, Wisconsin 53706 (United States); Wang, Shicong; Wendt, Amy E. [Department of Electrical and Computer Engineering, University of Wisconsin, Madison, Wisconsin 53706 (United States); Culver, Cody [Materials Science Program, University of Wisconsin, Madison, Wisconsin 53706 (United States); Radovanov, Svetlana; Persing, Harold [Applied Materials Inc., Gloucester, Massachusetts 01939 (United States)

    2015-03-15

    Vacuum ultraviolet (VUV) emissions from excited plasma species can play a variety of roles in processing plasmas, including damaging the surface properties of materials used in semiconductor processing. Depending on their wavelength, VUV photons can easily transmit thin upper dielectric layers and affect the electrical characteristics of the devices. Despite their importance, measuring VUV fluxes is complicated by the fact that few materials transmit at VUV wavelengths, and both detectors and windows are easily damaged by plasma exposure. The authors have previously reported on measuring VUV fluxes in pure argon plasmas by monitoring the concentrations of Ar(3p{sup 5}4s) resonance atoms that produce the VUV emissions using noninvasive optical emission spectroscopy in the visible/near-infrared wavelength range [Boffard et al., J. Vac. Sci. Technol., A 32, 021304 (2014)]. Here, the authors extend this technique to other rare-gases (Ne, Kr, and Xe) and argon-molecular gas plasmas (Ar/H{sub 2}, Ar/O{sub 2}, and Ar/N{sub 2}). Results of a model for VUV emissions that couples radiation trapping and the measured rare-gas resonance level densities are compared to measurements made with both a calibrated VUV photodiode and a sodium salicylate fluorescence detection scheme. In these more complicated gas mixtures, VUV emissions from a variety of sources beyond the principal resonance levels of the rare gases are found to contribute to the total VUV flux.

  9. Boron doping: B/H/C/O gas-phase chemistry; H atom density dependences on pressure and wire temperature; puzzles regarding the gas-surface mechanism

    International Nuclear Information System (INIS)

    Mankelevich, Yuri A.; Ashfold, Michael N.R.; Comerford, Dane W.; Ma Jie; Richley, James C.

    2011-01-01

    Experimental and modeling studies of the gas-phase chemistry occurring in dilute, hot filament (HF) activated B 2 H 6 /CH 4 /H 2 gas mixtures appropriate for growth of boron-doped diamond are reported. The results of two-dimensional modeling of heat and mass transfer processes and the B/H/C chemistry prevailing in such HF activated gas mixtures (supplemented by reactions involving trace O 2 present as air impurity in the process gas mixture) are discussed and compared with measurements of B atom densities as functions of the hot wire temperature T w and distance from the wire. Most of the B 2 H 6 molecules that diffuse from the cool, near-wall regions into the hot, near wire region are thermally decomposed (yielding two BH 3 molecules as primary products) and then converted into various 'active' B-containing species like B, BH and BH 2 - some of which are able to accommodate into the growing diamond film. H-shifting reactions BH x + H ↔ BH x-1 + H 2 enable rapid inter-conversion between the various BH x (x = 0-3) species and the BH x source is limited by diffusional transfer of B 2 H 6 . H atoms play several key roles - e.g. activating the process gas mixture, and driving inter-conversions between the various H x B y C z O z' species. We show that the T w and gas pressure dependences of the H atom production rate (by H 2 dissociation on the HF surface) can be accommodated by a simple gas-surface reaction model.

  10. Insights from Synthetic Star-forming Regions. II. Verifying Dust Surface Density, Dust Temperature, and Gas Mass Measurements with Modified Blackbody Fitting

    Science.gov (United States)

    Koepferl, Christine M.; Robitaille, Thomas P.; Dale, James E.

    2017-11-01

    We use a large data set of realistic synthetic observations (produced in Paper I of this series) to assess how observational techniques affect the measurement physical properties of star-forming regions. In this part of the series (Paper II), we explore the reliability of the measured total gas mass, dust surface density and dust temperature maps derived from modified blackbody fitting of synthetic Herschel observations. We find from our pixel-by-pixel analysis of the measured dust surface density and dust temperature a worrisome error spread especially close to star formation sites and low-density regions, where for those “contaminated” pixels the surface densities can be under/overestimated by up to three orders of magnitude. In light of this, we recommend to treat the pixel-based results from this technique with caution in regions with active star formation. In regions of high background typical in the inner Galactic plane, we are not able to recover reliable surface density maps of individual synthetic regions, since low-mass regions are lost in the far-infrared background. When measuring the total gas mass of regions in moderate background, we find that modified blackbody fitting works well (absolute error: + 9%; -13%) up to 10 kpc distance (errors increase with distance). Commonly, the initial images are convolved to the largest common beam-size, which smears contaminated pixels over large areas. The resulting information loss makes this commonly used technique less verifiable as now χ 2 values cannot be used as a quality indicator of a fitted pixel. Our control measurements of the total gas mass (without the step of convolution to the largest common beam size) produce similar results (absolute error: +20%; -7%) while having much lower median errors especially for the high-mass stellar feedback phase. In upcoming papers (Paper III; Paper IV) of this series we test the reliability of measured star formation rate with direct and indirect techniques.

  11. Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach

    Science.gov (United States)

    Klinting, Emil Lund; Thomsen, Bo; Godtliebsen, Ian Heide; Christiansen, Ove

    2018-02-01

    We present an approach to treat sets of general fit-basis functions in a single uniform framework, where the functional form is supplied on input, i.e., the use of different functions does not require new code to be written. The fit-basis functions can be used to carry out linear fits to the grid of single points, which are generated with an adaptive density-guided approach (ADGA). A non-linear conjugate gradient method is used to optimize non-linear parameters if such are present in the fit-basis functions. This means that a set of fit-basis functions with the same inherent shape as the potential cuts can be requested and no other choices with regards to the fit-basis functions need to be taken. The general fit-basis framework is explored in relation to anharmonic potentials for model systems, diatomic molecules, water, and imidazole. The behaviour and performance of Morse and double-well fit-basis functions are compared to that of polynomial fit-basis functions for unsymmetrical single-minimum and symmetrical double-well potentials. Furthermore, calculations for water and imidazole were carried out using both normal coordinates and hybrid optimized and localized coordinates (HOLCs). Our results suggest that choosing a suitable set of fit-basis functions can improve the stability of the fitting routine and the overall efficiency of potential construction by lowering the number of single point calculations required for the ADGA. It is possible to reduce the number of terms in the potential by choosing the Morse and double-well fit-basis functions. These effects are substantial for normal coordinates but become even more pronounced if HOLCs are used.

  12. Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene

    International Nuclear Information System (INIS)

    Lara-Castells, María Pilar de; Mitrushchenkov, Alexander O.; Stoll, Hermann

    2015-01-01

    A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag 2 /graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag 2 /graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications

  13. Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene.

    Science.gov (United States)

    de Lara-Castells, María Pilar; Mitrushchenkov, Alexander O; Stoll, Hermann

    2015-09-14

    A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag2/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag2/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.

  14. Inferring Shallow Subsurface Density Structure from Surface and Underground Gravity Measurements: Calibrating Models for Relatively Undeformed Volcanic Strata at the Jemez Volcanic Field, New Mexico, USA

    Science.gov (United States)

    Roy, Mousumi; Lewis, Megan; Johnson, Alex; George, Nicolas; Rowe, Charlotte; Guardincerri, Elena

    2018-03-01

    Imaging shallow subsurface density structure is an important goal in a variety of applications, from hydrogeology to seismic and volcanic hazard assessment. We assess the effectiveness of surface and subsurface gravity measurements in estimating the density structure of a well-characterized rock volume: the mesa (a small, flat-topped plateau) upon which the town of Los Alamos, New Mexico, USA is located. Our gravity measurements were made on the mesa surface above a horizontal tunnel and underground, within the tunnel. We demonstrate that, in the absence of other geophysical data such as seismic data or muon attenuation, subsurface (tunnel) gravity measurements are critical to accurately recovering geologic structure. Without the tunnel data, our resolution is limited to roughly the surface gravity station spacing, but by including the tunnel data we can resolve structure to a depth of 10 times the surface gravity station spacing. Densities were obtained using both forward modeling and a Bayesian inverse modeling approach, incorporating relevant constraints from geologic observations. We find that Bayesian inversion, with geologically relevant prior, is a superior approach to the forward models in terms of both robustness and efficiency and correctly predicts the orientation and elevation of important geologic features.

  15. Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

    Energy Technology Data Exchange (ETDEWEB)

    Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)

    2015-09-14

    A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.

  16. Comparing land surface phenology derived from satellite and GPS network microwave remote sensing.

    Science.gov (United States)

    Jones, Matthew O; Kimball, John S; Small, Eric E; Larson, Kristine M

    2014-08-01

    The land surface phenology (LSP) start of season (SOS) metric signals the seasonal onset of vegetation activity, including canopy growth and associated increases in land-atmosphere water, energy and carbon (CO2) exchanges influencing weather and climate variability. The vegetation optical depth (VOD) parameter determined from satellite passive microwave remote sensing provides for global LSP monitoring that is sensitive to changes in vegetation canopy water content and biomass, and insensitive to atmosphere and solar illumination constraints. Direct field measures of canopy water content and biomass changes desired for LSP validation are generally lacking due to the prohibitive costs of maintaining regional monitoring networks. Alternatively, a normalized microwave reflectance index (NMRI) derived from GPS base station measurements is sensitive to daily vegetation water content changes and may provide for effective microwave LSP validation. We compared multiyear (2007-2011) NMRI and satellite VOD records at over 300 GPS sites in North America, and their derived SOS metrics for a subset of 24 homogenous land cover sites to investigate VOD and NMRI correspondence, and potential NMRI utility for LSP validation. Significant correlations (P<0.05) were found at 276 of 305 sites (90.5 %), with generally favorable correspondence in the resulting SOS metrics (r (2)=0.73, P<0.001, RMSE=36.8 days). This study is the first attempt to compare satellite microwave LSP metrics to a GPS network derived reflectance index and highlights both the utility and limitations of the NMRI data for LSP validation, including spatial scale discrepancies between local NMRI measurements and relatively coarse satellite VOD retrievals.

  17. Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.

    Science.gov (United States)

    Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro

    2014-12-09

    We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.

  18. Comparative effectiveness of monomolecular surface film on Aedes aegypti (L. and Anopheles minimus (Theobald (Diptera: Culicidae

    Directory of Open Access Journals (Sweden)

    Chutipong Sukkanon

    2016-11-01

    Full Text Available Silicone-based surfactants have become of interest for mosquito control in Thailand. When this non-ionic surfactant is applied in mosquito habitats, a monomolecular film (MMF forms on the water surface and disrupts the ability of larvae and pupae to breathe. In this study, a laboratory bioassay was conducted to determine the mosquito control potential of MMF against Aedes aegypti (L. and Anopheles minimus (Theobald, and to compare its efficacy with other larvicides consisting of temephos (an organophosphate, Bacillus thuringiensis israelensis (Bti and pyriproxyfen (an insect growth regulator. It was determined that the percentage mortality of Ae. aegypti and An. minimus treated with MMF at a recommended dosage of 1 mL/m2 was significantly greater in pupae (99.2% and 100%, respectively than old stage larvae (L3–L4, age 46 d; 70.8% and 97.5%, respectively and young stage larvae (L1–L2, age 1–2 d; 8.3% and 58.0%, respectively. Small larvae and prolonged stage transformations indicated MMF growth inhibition activity. MMF also displayed oviposition deterrence behavior and caused female mosquitoes to drown during egg laying. In comparison, temephos and Bti were highly effective in larval control while pyriproxyfen and MMF provided excellent control effects against the pupal stage. Based on the results, MMF showed promise as an alternative larvicide for mosquito control in Thailand. Further studies on the environmental effects of MMF are needed.

  19. Visual and digital comparative tooth colour assessment methods and atomic force microscopy surface roughness.

    Science.gov (United States)

    Grundlingh, A A; Grossman, E S; Shrivastava, S; Witcomb, M J

    2013-10-01

    This study compared digital and visual colour tooth colour assessment methods in a sample of 99 teeth consisting of incisors, canines and pre-molars. The teeth were equally divided between Control, Ozicure Oxygen Activator bleach and Opalescence Quick bleach and subjected to three treatments. Colour readings were recorded at nine intervals by two assessment methods, VITA Easyshade and VITAPAN 3D MASTER TOOTH GUIDE, giving a total of 1782 colour readings. Descriptive and statistical analysis was undertaken using a GLM test for Analysis of Variance for a Fractional Design set at a significance of P colour assessment showed significance for the independent variables of treatment, number of treatments, tooth type and the combination tooth type and treatment. Digital colour assessment indicated treatment and tooth type to be of significance in tooth colour change. Poor agreement was found between visual and digital colour assessment methods for Control and Ozicure Oxygen Activator treatments. Surface roughness values increased two-fold for Opalescence Quick specimens over the two other treatments, implying that increased light scattering improved digital colour reading. Both digital and visual colour matching methods should be used in tooth bleaching studies to complement each other and to compensate for deficiencies.

  20. Comparative studies on physico-mechanical properties of composite materials of low density polyethylene and raw/calcined kaolin

    Directory of Open Access Journals (Sweden)

    Amit Mallik

    2015-06-01

    Full Text Available The paper describes the preparation of the composite materials of low density polyethylene (LDPE as the base mixed separately with raw kaolin and the same calcined at 800 °C under the same variation in weight percentage using single-screw extruder and a mixing machine operated at a temperature between 190 and 200 °C. Some of the mechanical and physical properties such as Young's modulus, elongation at break, shore hardness and water absorption were determined at different weight fractions of filler (0, 2, 7, 10 and 15%. It was found that the addition of filler increases the mechanical properties. Absorption test was done in water at different immersion times for different composites. The degree of water absorption of composite materials was found to decrease with increasing wt% of kaolin filler (0–15% according to Fick's law. Calcined kaolin produces better mechanical properties than raw kaolin.

  1. A density functional theory study on the carbon chain growth of ethanol formation on Cu-Co (111) and (211) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ren, Bohua; Dong, Xiuqin; Yu, Yingzhe [Key Laboratory for Green Chemical Technology of Ministry of Education, R& D Center for Petrochemical Technology, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072 (China); Wen, Guobin [Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072 (China); Zhang, Minhua, E-mail: mhzhang@tju.edu.cn [Key Laboratory for Green Chemical Technology of Ministry of Education, R& D Center for Petrochemical Technology, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072 (China)

    2017-08-01

    Highlights: • Calculations based on the first-principle density functional theory were carried out to study ethanol formation from syngas on Cu-Co surfaces. • The most controversial reactions in ethanol formation from syngas were researched: CO dissociation mechanism and the key reactions of carbon chain growth of ethanol formation (HCO insertion reactions (CHx + HCO → CHxCHO (x = 1–3))). • Four model surfaces (Cu-Co (111) and (211) with Cu-rich or Co-rich surfaces) were built to investigate the synergy of the Cu and Co components. • The PDOS of 4d orbitals and d-band center analysis of surface Cu and Co atoms of all surfaces were studied to reveal correlation between electronic property and catalytic performance. - Abstract: Calculations based on the first-principle density functional theory were carried out to study the most controversial reactions in ethanol formation from syngas on Cu-Co surfaces: CO dissociation mechanism and the key reactions of carbon chain growth of ethanol formation (HCO insertion reactions) on four model surfaces (Cu-Co (111) and (211) with Cu-rich or Co-rich surfaces) to investigate the synergy of the Cu and Co components since the complete reaction network of ethanol formation from syngas is a huge computational burden to calculate on four Cu-Co surface models. We investigated adsorption of important species involved in these reactions, activation barrier and reaction energy of H-assisted dissociation mechanism, directly dissociation of CO, and HCO insertion reactions (CH{sub x} + HCO → CH{sub x}CHO (x = 1–3)) on four Cu-Co surface models. It was found that reactions on Cu-rich (111) and (211) surfaces all have lower activation barrier in H-assisted dissociation and HCO insertion reactions, especially CH + HCO → CHCHO reaction. The PDOS of 4d orbitals of surface Cu and Co atoms of all surfaces were studied. Analysis of d-band center of Cu and Co atoms and the activation barrier data suggested the correlation between

  2. Ab initio density functional theory study of non-polar (101¯0), (112¯0) and semipolar (202¯1) GaN surfaces

    International Nuclear Information System (INIS)

    Mutombo, P.; Romanyuk, O.

    2014-01-01

    The atomic structures of non-polar GaN(101 ¯ 0), (112 ¯ 0) and semipolar GaN(202 ¯ 1), (202 ¯ 1 ¯ ) surfaces were studied using ab initio calculations within density functional theory. The bulk-like truncated (1 × 1) structure with buckled Ga-N or Ga-Ga dimers was found stable on the non-polar GaN(101 ¯ 0) surface in agreement with previous works. Ga-N heterodimers were found energetically stable on the GaN(112 ¯ 0)-(1 × 1) surface. The formation of vacancies and substitution site defects was found unfavorable for non-polar GaN surfaces. Semipolar GaN(202 ¯ 1)-(1 × 1) surface unit cells consist of non-polar (101 ¯ 0) and semipolar (101 ¯ 1) nano-facets. The (101 ¯ 1) nano-facets consist of two-fold coordinated atoms, which form N-N dimers within a (2 × 1) surface unit cell on a GaN(202 ¯ 1) surface. Dimers are not formed on the GaN(202 ¯ 1 ¯ ) surface. The stability of the surfaces with single (101 ¯ 0) or (101 ¯ 1) nano-facets was analyzed. A single non-polar (101 ¯ 0)-(1 × 1) nano-facet was found stable on the GaN(202 ¯ 1) surface, but unstable on the GaN(202 ¯ 1 ¯ ) surface. A single (101 ¯ 1) nano-facet was found unstable. Semipolar GaN surfaces with (202 ¯ 1) and (202 ¯ 1 ¯ ) polarity can be stabilized with a Ga overlayer at Ga-rich experimental conditions.

  3. Silver-capped silicon nanopillar platforms for adsorption studies of folic acid using surface enhanced Raman spectroscopy and density functional theory

    DEFF Research Database (Denmark)

    Castillo, Jaime; Rindzevicius, Tomas; Wu, Kaiyu

    2015-01-01

    The study of the interactions of folic acid (FA) with surface enhanced Raman scattering substrates is relevant for understanding its adsorption mechanismand for fabricating analytical devices for detection ofmalignant cells over-expressing folate receptors. This paper presents a study of the adso......The study of the interactions of folic acid (FA) with surface enhanced Raman scattering substrates is relevant for understanding its adsorption mechanismand for fabricating analytical devices for detection ofmalignant cells over-expressing folate receptors. This paper presents a study...... of the adsorption of FA on silver-capped silicon nanopillar substrates employing surface enhanced Raman scattering spectroscopy and density functional theory calculations. The experimentally observed vibrations from free FA and FA bound to the Ag surface display different vibrational spectra indicating chemical...

  4. STM imagery and density functional calculations of C60 fullerene adsorption on the 6H-SiC(0001)-3×3 surface

    Science.gov (United States)

    Ovramenko, T.; Spillebout, F.; Bocquet, F. C.; Mayne, A. J.; Dujardin, G.; Sonnet, Ph.; Stauffer, L.; Ksari, Y.; Themlin, J.-M.

    2013-04-01

    Scanning tunneling microscopy (STM) studies of the fullerene C60 molecule adsorbed on the silicon carbide SiC(0001)-3×3 surface, combined with density functional theory (DFT) calculations, show that chemisorption of individual C60 molecules occurs through the formation of one bond to one silicon adatom only in contrast to multiple bond formation on other semiconducting surfaces. We observe three stable adsorption sites with respect to the Si adatoms of the surface unit cell. Comprehensive DFT calculations give different adsorption energies for the three most abundant sites showing that van der Waals forces between the C60 molecule and the neighboring surface atoms need to be considered. The C60 molecules are observed to form small clusters even at low coverage indicating the presence of a mobile molecular precursor state and nonnegligible intermolecular interactions.

  5. A comparative analysis of strategic approaches for Information Technology (IT) for Commander Naval Surface Forces

    OpenAIRE

    Johnson, Devine R.

    2010-01-01

    Approved for public release; distribution is unlimited As the lead organization for all United States Naval Surface Forces, Commander Naval Surface Forces (CNSF) is committed to providing operational commanders with well-trained, highly effective, and technologically relevant surface forces. Aligning itself with the Department of the Navy's Information Management (IM) and Information Technology (IT) strategic mission objectives, CNSF is dedicated to delivering secure, interoperable, and in...

  6. Microbial biodiversity in cheese consortia and comparative Listeria growth on surfaces of uncooked pressed cheeses.

    Science.gov (United States)

    Callon, Cécile; Retureau, Emilie; Didienne, Robert; Montel, Marie-Christine

    2014-03-17

    The study set out to determine how changes in the microbial diversity of a complex antilisterial consortium from the surface of St-Nectaire cheese modify its antilisterial activities. On the basis of the microbial composition of a natural complex consortium named TR15 (Truefood consortium 15), three new consortia of different species and strain compositions were defined: TR15-SC (58 isolates from TR15 collection), TR15-M (pools of isolates from selective counting media) and TR15-BHI (pools of isolates from BHI medium). Their antilisterial activities on the surfaces of uncooked pressed cheese made with pasteurised milk were compared with the activity of complex consortium TR15 and a control cheese inoculated only with starter culture (Streptococcus thermophilus, Lactobacillus delbrueckii). The natural consortium TR15 was the most inhibitory, followed by reconstituted consortium TR15-BHI. The dynamics of the cheese rind microbial flora were monitored by counting on media and by isolate identification using 16S rDNA sequencing and direct 16S rDNA Single Strand Conformation Polymorphism analysis. The combination of these methods showed that rind with natural consortium TR15 had greater microbial diversity and different microbial dynamics than cheese rinds with reconstituted consortia. Cheese rind with the natural consortium showed higher citrate consumption and the highest concentrations of lactic and acetic acids, connected with high levels of lactic acid bacteria such as Carnobacterium maltaromaticum, Vagococcus fluvialis, Enterococcus gilvus, Leuconostoc mesenteroides, Brochothrix thermosphacta and Lactococcus lactis, ripening bacteria such as Arthrobacter nicotianae/arilaitensis, and Gram negative bacteria (Pseudomonas psychrophila and Enterobacter spp.). The highest L. monocytogenes count was on rind with TR15-M and was positively associated with the highest pH value, high succinic and citric acid contents, and the highest levels of Marinilactibacillus

  7. Dynamic conduction and repolarisation changes in early arrhythmogenic right ventricular cardiomyopathy versus benign outflow tract ectopy demonstrated by high density mapping & paced surface ECG analysis.

    Science.gov (United States)

    Finlay, Malcolm C; Ahmed, Akbar K; Sugrue, Alan; Bhar-Amato, Justine; Quarta, Giovanni; Pantazis, Antonis; Ciaccio, Edward J; Syrris, Petros; Sen-Chowdhry, Srijita; Ben-Simon, Ron; Chow, Anthony W; Lowe, Martin D; Segal, Oliver R; McKenna, William J; Lambiase, Pier D

    2014-01-01

    The concealed phase of arrhythmogenic right ventricular cardiomyopathy (ARVC) may initially manifest electrophysiologically. No studies have examined dynamic conduction/repolarization kinetics to distinguish benign right ventricular outflow tract ectopy (RVOT ectopy) from ARVC's early phase. We investigated dynamic endocardial electrophysiological changes that differentiate early ARVC disease expression from RVOT ectopy. 22 ARVC (12 definite based upon family history and mutation carrier status, 10 probable) patients without right ventricular structural anomalies underwent high-density non-contact mapping of the right ventricle. These were compared to data from 14 RVOT ectopy and 12 patients with supraventricular tachycardias and normal hearts. Endocardial & surface ECG conduction and repolarization parameters were assessed during a standard S1-S2 restitution protocol. Definite ARVC without RV structural disease could not be clearly distinguished from RVOT ectopy during sinus rhythm or during steady state pacing. Delay in Activation Times at coupling intervals just above the ventricular effective refractory period (VERP) increased in definite ARVC (43 ± 20 ms) more than RVOT ectopy patients (36 ± 14 ms, p = 0.03) or Normals (25 ± 16 ms, p = 0.008) and a progressive separation of the repolarisation time curves between groups existed. Repolarization time increases in the RVOT were also greatest in ARVC (definite ARVC: 18 ± 20 ms; RVOT ectopy: 5 ± 14, Normal: 1 ± 18, pSurface ECG correlates of these intracardiac measurements demonstrated an increase of greater than 48 ms in stimulus to surface ECG J-point pre-ERP versus steady state, with an 88% specificity and 68% sensitivity in distinguishing definite ARVC from the other groups. This technique could not distinguish patients with genetic predisposition to ARVC only (probable ARVC) from controls. Significant changes in dynamic conduction and repolarization are apparent in early ARVC before detectable RV

  8. Force Field Benchmark of the TraPPE_UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility.

    Science.gov (United States)

    Núñez-Rojas, Edgar; Aguilar-Pineda, Jorge Alberto; Pérez de la Luz, Alexander; de Jesús González, Edith Nadir; Alejandre, José

    2018-02-08

    The transferable potential for a phase equilibria force field in its united-atom version, TraPPE_UA, is evaluated for 41 polar liquids that include alcohols, thiols, ethers, sulfides, aldehydes, ketones, and esters to determine its ability to reproduce experimental properties that were not included in the parametrization procedure. The intermolecular force field parameters for pure components were fit to reproduce experimental boiling temperature, vapor-liquid coexisting densities, and critical point (temperature, density, and pressure) using Monte Carlo simulations in different ensembles. The properties calculated in this work are liquid density, heat of vaporization, dielectric constant, surface tension, volumetric expansion coefficient, and isothermal compressibility. Molecular dynamics simulations were performed in the gas and liquid phases, and also at the liquid-vapor interface. We found that relative error between calculated and experimental data is 1.2% for density, 6% for heat of vaporization, and 6.2% for surface tension, in good agreement with the experimental data. The dielectric constant is systematically underestimated, and the relative error is 37%. Evaluating the performance of the force field to reproduce the volumetric expansion coefficient and isothermal compressibility requires more experimental data.

  9. Temperature Dependence of the Surface Tension and Density at 0.1 MPa for 1-Ethyl- and 1-Butyl-3-methylimidazolium Dicyanamide

    Czech Academy of Sciences Publication Activity Database

    Klomfar, Jaroslav; Součková, Monika; Pátek, Jaroslav

    2011-01-01

    Roč. 56, č. 8 (2011), s. 3454-3462 ISSN 0021-9568 R&D Projects: GA ČR GA101/09/0010; GA AV ČR IAA200760701 Institutional research plan: CEZ:AV0Z20760514 Keywords : surface tension * density * dicyanamide * experimental data Subject RIV: BJ - Thermodynamics Impact factor: 1.693, year: 2011 http://pubs.acs.org/doi/abs/10.1021/je200502j

  10. Surface tension and 0.1 MPa densities of imidazolium-, pyridinium-, pyrrolidinium-, and piperidinium-based tris(pentafluoroethyl)trifluorophosphate ionic liquids

    Czech Academy of Sciences Publication Activity Database

    Součková, Monika; Klomfar, Jaroslav; Pátek, Jaroslav

    2012-01-01

    Roč. 333, NOV 15 2012 (2012), s. 38-46 ISSN 0378-3812 R&D Projects: GA ČR GA101/09/0010 Institutional research plan: CEZ:AV0Z20760514 Keywords : ionic liquid * tris(pentafluoroethyl)trifluorophosphate * density * surface tension Subject RIV: BJ - Thermodynamics Impact factor: 2.379, year: 2012 http://www.sciencedirect.com/science/article/pii/S037838121200310X

  11. Surface tension and density for members of four ionic liquid homologous series containing a pyridinium based-cation and the bis(trifluoromethylsulfonyl)imide anion

    Czech Academy of Sciences Publication Activity Database

    Klomfar, Jaroslav; Součková, Monika; Pátek, Jaroslav

    2017-01-01

    Roč. 431, January (2017), s. 24-33 ISSN 0378-3812 R&D Projects: GA ČR GA13-00145S Institutional support: RVO:61388998 Keywords : ionic liquid * pyridinium-based cation * bis(trifluoromethylsulfonyl)imide anion * density -temperature relation * surface tension-temperature relation * recommended property values Subject RIV: BJ - Thermodynamics OBOR OECD: Thermodynamics Impact factor: 2.473, year: 2016

  12. Irisin levels are lower in young amenorrheic athletes compared with eumenorrheic athletes and non-athletes and are associated with bone density and strength estimates.

    Science.gov (United States)

    Singhal, Vibha; Lawson, Elizabeth A; Ackerman, Kathryn E; Fazeli, Pouneh K; Clarke, Hannah; Lee, Hang; Eddy, Kamryn; Marengi, Dean A; Derrico, Nicholas P; Bouxsein, Mary L; Misra, Madhusmita

    2014-01-01

    Irisin and FGF21 are novel hormones implicated in the "browning" of white fat, thermogenesis, and energy homeostasis. However, there are no data regarding these hormones in amenorrheic athletes (AA) (a chronic energy deficit state) compared with eumenorrheic athletes (EA) and non-athletes. We hypothesized that irisin and FGF21 would be low in AA, an adaptive response to low energy stores. Furthermore, because (i) brown fat has positive effects on bone, and (ii) irisin and FGF21 may directly impact bone, we hypothesized that bone density, structure and strength would be positively associated with these hormones in athletes and non-athletes. To test our hypotheses, we studied 85 females, 14-21 years [38 AA, 24 EA and 23 non-athletes (NA)]. Fasting serum irisin and FGF21 were measured. Body composition and bone density were assessed using dual energy X-ray absorptiometry, bone microarchitecture using high resolution peripheral quantitative CT, strength estimates using finite element analysis, resting energy expenditure (REE) using indirect calorimetry and time spent exercising/week by history. Subjects did not differ for pubertal stage. Fat mass was lowest in AA. AA had lower irisin and FGF21 than EA and NA, even after controlling for fat and lean mass. Across subjects, irisin was positively associated with REE and bone density Z-scores, volumetric bone mineral density (total and trabecular), stiffness and failure load. FGF21 was negatively associated with hours/week of exercise and cortical porosity, and positively with fat mass and cortical volumetric bone density. Associations of irisin (but not FGF21) with bone parameters persisted after controlling for potential confounders. In conclusion, irisin and FGF21 are low in AA, and irisin (but not FGF21) is independently associated with bone density and strength in athletes.

  13. Irisin levels are lower in young amenorrheic athletes compared with eumenorrheic athletes and non-athletes and are associated with bone density and strength estimates.

    Directory of Open Access Journals (Sweden)

    Vibha Singhal

    Full Text Available Irisin and FGF21 are novel hormones implicated in the "browning" of white fat, thermogenesis, and energy homeostasis. However, there are no data regarding these hormones in amenorrheic athletes (AA (a chronic energy deficit state compared with eumenorrheic athletes (EA and non-athletes. We hypothesized that irisin and FGF21 would be low in AA, an adaptive response to low energy stores. Furthermore, because (i brown fat has positive effects on bone, and (ii irisin and FGF21 may directly impact bone, we hypothesized that bone density, structure and strength would be positively associated with these hormones in athletes and non-athletes. To test our hypotheses, we studied 85 females, 14-21 years [38 AA, 24 EA and 23 non-athletes (NA]. Fasting serum irisin and FGF21 were measured. Body composition and bone density were assessed using dual energy X-ray absorptiometry, bone microarchitecture using high resolution peripheral quantitative CT, strength estimates using finite element analysis, resting energy expenditure (REE using indirect calorimetry and time spent exercising/week by history. Subjects did not differ for pubertal stage. Fat mass was lowest in AA. AA had lower irisin and FGF21 than EA and NA, even after controlling for fat and lean mass. Across subjects, irisin was positively associated with REE and bone density Z-scores, volumetric bone mineral density (total and trabecular, stiffness and failure load. FGF21 was negatively associated with hours/week of exercise and cortical porosity, and positively with fat mass and cortical volumetric bone density. Associations of irisin (but not FGF21 with bone parameters persisted after controlling for potential confounders. In conclusion, irisin and FGF21 are low in AA, and irisin (but not FGF21 is independently associated with bone density and strength in athletes.

  14. Comparing and integrating multiple data source for 3D surface reconstruction of Alpine Glaciers

    Science.gov (United States)

    Scaioni, Marco; Fugazza, Davide; Diolaiuti, Guglielmina Adele; Cernuschi, Massimo; Corti, Manuel

    2017-04-01

    Alpine glaciers are generally undergoing a fast and complex process leading to the reduction of the ice mass. Monitoring this process from a quantitative and qualitative point-of-view is of great importance for understanding the related dynamics and to apply proper numerical models. While the analysis of archive maps, medium resolution satellite images and DEM's may provide an overview of the long-term processes, the application of close-range sensing techniques offers the unprecedented opportunity to operate a 4D reconstruction of the glacier geometry. Terrestrial sensors technologies (Long and Very-long Range TLS and SfM Photogrammetry) integrated to UAV Photogrammetry may offer a complete view of the dynamical evolution of a glacier, reaching a high spatial and temporal resolution. Up until today, not many cases exist where a long-term archive of 4D high-resolution data has been established, limiting the chance to understand and to model the undergoing physical processes. The goal of the research presented here is to collect a set of multi-temporal data sets of the lower part of the Forni Glacier, in the National Stelvio Park, Italy. The first data acquisition campaign was carried out during August 2016, to be followed on yearly regular-basis. This will give the researchers the opportunity to analyse 4D data describing in detail the disruption of the glacier and its dramatic retreat. These data sets could be compared to DEM's acquired in the past by using UAV-Photogrammetry (2014) and traditional stereo-photogrammetry (2007). In addition, the presence of additional hydrological and meteorological data can be exploited in the analyses. The first data acquisition campaign has also given the opportunity to investigate the data acquisition methodology. The UAV flight has revealed to output a complete overview of the glacier surface in terms of DEM and orthophoto. Thanks to the photogrammetric process and the use of seven GNSS-GCPs, a high resolution has been

  15. Three-dimensional surface scanners compared with standard anthropometric measurements for head shape

    NARCIS (Netherlands)

    Beaumont, C.A.A. (Caroline A.A.); Knoops, P.G.M. (Paul G.M.); Borghi, A. (Alessandro); Jeelani, N.U.O. (N.U. Owase); M.J. Koudstaal (Maarten); S. Schievano (Silvia); D.J. Dunaway (David); Rodriguez-Florez, N. (Naiara)

    2016-01-01

    textabstractThree-dimensional (3D) surface imaging devices designed to capture and quantify craniofacial surface morphology are becoming more common in clinical environments. Such scanners overcome the limitations of two-dimensional photographs while avoiding the ionizing radiation of computed

  16. Three-dimensional surface scanners compared with standard anthropometric measurements for head shape

    NARCIS (Netherlands)

    Beaumont, C.A.A. (Caroline A.A.); Knoops, P.G.M. (Paul G.M.); Borghi, A. (Alessandro); Jeelani, N.U.O. (N.U. Owase); M.J. Koudstaal (Maarten); S. Schievano (Silvia); D.J. Dunaway (David); Rodriguez-Florez, N. (Naiara)

    2017-01-01

    textabstractThree-dimensional (3D) surface imaging devices designed to capture and quantify craniofacial surface morphology are becoming more common in clinical environments. Such scanners overcome the limitations of two-dimensional photographs while avoiding the ionizing radiation of computed

  17. The alterations of cortical volume, thickness, surface and density in the intermediate sporadic Parkinson's disease from the Han population of Mainland China

    Directory of Open Access Journals (Sweden)

    Xia Deng

    2016-08-01

    Full Text Available Many symptoms of sporadic Parkinson's disease (sPD can’t be completely explained by the lesion of simple typical extrapyramidal circuit between striatum and substantia nigra. Therefore, we investigated the alteration of cortical volume, thickness, surface and density in the intermediate sPD from the Han population of Mainland China in order to find the new pathological brain regions associated with the complex clinical manifestations of sPD. The cortical volume, thickness, surface and density were examined using the voxel-based cortical morphometry and corticometry on magnetic resonance image (MRI in 67 intermediate sPD and 35 controls, the multiple adjusted comparisons analysis of all MRI data were employed to assess the relationships between the cortical morphometric alteration in the specific brain regions and sPD. Results showed that a significantly shrunk volume, thinned thickness and enlarged or reduced surface of cortex in some specific brain regions were closely associated with sPD, but all cortical densities were not different. The majority of morphometric alteration of hemisphere cortex was symmetric, but that in the left hemisphere was more significant. The cortical morphometric alterations in the frontal, temporal, parietal, occipital and limbic lobe, cerebellum, caudate and thalamus were closely related to the clinical neural dysfunction (Clinical manifestations of sPD. Our data indicated that the deficits of extensive brain regions involved in the development of sPD, resulted in a series of correspondent complex clinical manifestations in the disease.

  18. Electron-density distribution in cubic SrTiO3: a comparative gamma-ray diffraction study.

    Science.gov (United States)

    Jauch, W; Reehuis, M

    2005-07-01

    The electron density and atomic displacements in the perovskite SrTiO(3) have been studied using extensive and accurate gamma-ray diffraction data (lambda = 0.0392 A) at room temperature. The six strongest low-order structure factors have been determined under extinction-free conditions. Gram-Charlier series expansion of the thermal parameters have revealed no evidence for anharmonicity. The population of the 3d subshell on Ti is found to be close to zero, in agreement with the observed magnetic behaviour. The electronic properties at the bond critical points indicate ionic Ti-O and Sr-O interactions of different strengths, which is corroborated by the net charges of the atomic basins [q(Sr) = 1.18 |e|, q(Ti) = 3.10 |e|, q(O) = -1.42 |e|]. A critical comparison is made with earlier experimental results from laboratory X-ray, synchrotron X-ray, electron and neutron diffraction studies. Agreement and discrepancies are identified and resolved.

  19. Electron-density distribution in cubic SrTiO{sub 3}: a comparative {gamma}-ray diffraction study

    Energy Technology Data Exchange (ETDEWEB)

    Jauch, W. [Hahn-Meitner-Inst., Berlin (Germany); Reehuis, M. [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)

    2005-07-01

    The electron density and atomic displacements in the perovskite SrTiO{sub 3} have been studied using extensive and accurate {gamma}-ray diffraction data ({lambda}=0.0392 Aa) at room temperature. The six strongest low-order structure factors have been determined under extinction-free conditions. Gram-Charlier series expansion of the thermal parameters have revealed no evidence for anharmonicity. The population of the 3d subshell on Ti is found to be close to zero, in agreement with the observed magnetic behaviour. The electronic properties at the bond critical points indicate ionic Ti-O and Sr-O interactions of different strengths, which is corroborated by the net charges of the atomic basins [q(Sr)=1.18 vertical stroke e vertical stroke, q(Ti)=3.10 vertical stroke e vertical stroke, q(O)=1.42 vertical stroke e vertical stroke ]. A critical comparison is made with earlier experimental results from laboratory X-ray, synchrotron X-ray, electron and neutron diffraction studies. Agreement and discrepancies are identified and resolved. (orig.)

  20. Comparative investigation of optical techniques for topography measurement of rough plastic surfaces

    DEFF Research Database (Denmark)

    Bariani, Paolo; Hansen, Hans Nørgaard; Arlø, Uffe Rolf

    2003-01-01

    An experimental assessment of three-dimensional surface topography characterisation methods for use with rough plastic parts has been carried out. Also, calibration methods and measuring procedures including optimal measuring conditions have been developed and applied. The study is based on rough...... polypropylene parts manufactured by injection moulding. The mould was equipped with inserts with EDM machined surfaces (Sa  3.5 µm) in order to represent a typical tool surface for injection moulding. A focus detection laser scanning profiler, a confocal scanning laser microscope, a white light interferometer...... and, in addition, a scanning electron microscope, have been used in the analysis of plastic surfaces. This investigation has shown that topography assessment of rough plastic surfaces is critical to both white light interference microscope and confocal microscope while the focus detection laser...

  1. COMPAR

    International Nuclear Information System (INIS)

    Kuefner, K.

    1976-01-01

    COMPAR works on FORTRAN arrays with four indices: A = A(i,j,k,l) where, for each fixed k 0 ,l 0 , only the 'plane' [A(i,j,k 0 ,l 0 ), i = 1, isub(max), j = 1, jsub(max)] is held in fast memory. Given two arrays A, B of this type COMPAR has the capability to 1) re-norm A and B ind different ways; 2) calculate the deviations epsilon defined as epsilon(i,j,k,l): =[A(i,j,k,l) - B(i,j,k,l)] / GEW(i,j,k,l) where GEW (i,j,k,l) may be chosen in three different ways; 3) calculate mean, standard deviation and maximum in the array epsilon (by several intermediate stages); 4) determine traverses in the array epsilon; 5) plot these traverses by a printer; 6) simplify plots of these traverses by the PLOTEASY-system by creating input data blocks for this system. The main application of COMPAR is given (so far) by the comparison of two- and three-dimensional multigroup neutron flux-fields. (orig.) [de

  2. Diffusion of Cd and Te adatoms on CdTe(111 surfaces: A computational study using density functional theory

    Directory of Open Access Journals (Sweden)

    Ebadollah Naderi

    2015-01-01

    Full Text Available CdTe is one of the most promising semiconductor for thin-film based solar cells. Here we report a computational study of Cd and Te adatom diffusion on the CdTe (111 A-type (Cd terminated and B-type (Te terminated surfaces and their migration paths. The atomic and electronic structure calculations are performed under the DFT formalism and climbing Nudge Elastic Band (cNEB method has been applied to evaluate the potential barrier of the Te and Cd diffusion. In general the minimum energy site on the surface is labeled as Aa site. In case of Te and Cd on B-type surface, the sub-surface site (a site just below the top surface is very close in energy to the A site. This is responsible for the subsurface accumulation of adatoms and therefore, expected to influence the defect formation during growth. The diffusion process of adatoms is considered from Aa (occupied to Aa (empty site at the nearest distance. We have explored three possible migration paths for the adatom diffusion. The adatom surface interaction is highly dependent on the type of the surface. Typically, Te interaction with both type (5.2 eV for A-type and 3.8 eV for B-type is stronger than Cd interactions(2.4 eV for B-type and 0.39 eV for A-type. Cd interaction with the A-type surface is very weak. The distinct behavior of the A-type and B-type surfaces perceived in our study explain the need of maintaining the A-type surface during growth for smooth and stoichiometric growth.

  3. Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory study

    Czech Academy of Sciences Publication Activity Database

    Pick, Štěpán

    2008-01-01

    Roč. 602, č. 24 (2008), s. 3733-3736 ISSN 0039-6028 Institutional research plan: CEZ:AV0Z40400503 Keywords : density functional calculation * spin-dependent phenomena * chemisorption Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.731, year: 2008

  4. Remotely operable compact instruments for measuring atmospheric CO2 and CH4 column densities at surface monitoring sites

    Directory of Open Access Journals (Sweden)

    I. Morino

    2010-08-01

    Full Text Available Remotely operable compact instruments for measuring atmospheric CO2 and CH4 column densities were developed in two independent systems: one utilizing a grating-based desktop optical spectrum analyzer (OSA with a resolution enough to resolve rotational lines of CO2 and CH4 in the regions of 1565–1585 and 1674–1682 nm, respectively; the other is an application of an optical fiber Fabry-Perot interferometer (FFPI to obtain the CO2 column density. Direct sunlight was collimated via a small telescope installed on a portable sun tracker and then transmitted through an optical fiber into the OSA or the FFPI for optical analysis. The near infrared spectra of the OSA were retrieved by a least squares spectral fitting algorithm. The CO2 and CH4 column densities deduced were in excellent agreement with those measured by a Fourier transform spectrometer with high resolution. The rovibronic lines in the wavelength region of 1570–1575 nm were analyzed by the FFPI. The I0 and I values in the Beer-Lambert law equation to obtain CO2 column density were deduced by modulating temperature of the FFPI, which offered column CO2 with the statistical error less than 0.2% for six hours measurement.

  5. Adsorption of selenium atoms at the Si(1 1 1)-7 x 7 surface: A combination of scanning tunnelling microscopy and density functional theory studies

    International Nuclear Information System (INIS)

    Wu, S.Q.; Zhou Yinghui; Wu Qihui; Pakes, C.I.; Zhu Zizhong

    2011-01-01

    Graphical abstract: A selenium atom, which adsorbs at site close to a Si adatom and bonds with this Si adatom and one of its backbonding Si atoms on the Si(1 1 1)-7 x 7 surface, will break the Si-Si bond and consequently disorder the Si reconstruction surface. Research highlights: → STM and DFT are used to study the adsorption properties of Se atoms on a Si surface. → The adsorption site of Se atom on the Si surface has been identified. → The electronic effect of Se atom on the adsorbed Si surface has been ivestigaed. → The Se atom weakens the bond between two Si atom bonding with the Se atom. - Abstract: The adsorption of selenium (Se) atoms at the Si(1 1 1)-7 x 7 surface has been investigated using both scanning tunnelling microscopy (STM) and density functional theory calculations. A single Se atom prefers to adsorb at sites close to a Si adatom and bonds with this Si adatom and one of its backbonding Si atoms. The adsorption sites are referred to as A*-type sites in this article. The density of the conduction band (empty states) of the Si adatom increases as a result of the adsorption of a Se atom, which causes the Si adatom to become brighter in the empty state STM images. At the same time, the adsorption of the Se atom weakens the bonding between the Si adatom and its backbonding Si atom due to the charge transfer from them to the Se atom, and consequently destructs the ordered Si(1 1 1)-7 x 7 surface with increasing Se coverage.

  6. Comparative analysis of aluminium surface roughness in end-milling under dry and minimum quantity lubrication (MQL conditions

    Directory of Open Access Journals (Sweden)

    Okonkwo Ugochukwu C.

    2015-01-01

    Full Text Available In this study an experimental investigation of effects of cutting parameters on surface roughness during end milling of aluminium 6061 under dry condition and minimum quantity lubrication (MQL condition were carried out. Spindle speed (N, feed rate (f, axial depth of cut (a and radial depth of cut (r were cutting parameters chosen as input variables in the investigation of the surface roughness quality. The experimental design adopted for this study was the central composite design (CCD of response surface methodology. Thirty samples were run in a CNC milling machine for each condition and the surface roughness measured using Mitutoyo surface tester. A comparison showing the effects of cutting parameters on the surface roughness for dry and MQL conditions in end-milling of aluminium were evaluated. Surface roughness values for MQL condition were lower with up to 20% reduction when compared to dry conditions. MQL cutting condition was found to be better and more reliable because it is environmentally friendly and gives better surface finish. With the obtained optimum input parameters for surface roughness, production operations will be enhanced.

  7. Surface modification of the titanium implant using TEA CO 2 laser pulses in controllable gas atmospheres - Comparative study

    Science.gov (United States)

    Ciganovic, J.; Stasic, J.; Gakovic, B.; Momcilovic, M.; Milovanovic, D.; Bokorov, M.; Trtica, M.

    2012-01-01

    Interaction of a TEA CO2 laser, operating at 10.6 μm wavelength and pulse duration of 100 ns (FWHM), with a titanium implant in various gas atmospheres was studied. The Ti implant surface modification was typically studied at the moderate laser beam energy density/fluence of 28 J/cm2 in the surrounding of air, N2, O2 or He. The energy absorbed from the TEA CO2 laser beam is partially converted to thermal energy, which generates a series of effects, such as melting, vaporization of the molten material, shock waves, etc. The following titanium implant surface changes and phenomena were observed, depending on the gas used: (i) creation of cone-like surface structures in the atmospheres of air, N2 and O2, and dominant micro-holes/pores in He ambient; (ii) hydrodynamic features, most prominent in air; (iii) formation of titanium nitride and titanium oxide layers, and (iv) occurrence of plasma in front of the implant. It can be concluded from this study that the reported laser fluence and gas ambiences can effectively be applied for enhancing the titanium implant roughness and creation of titanium oxides and nitrides on the strictly localized surface area. The appearance of plasma in front of the implants indicates relatively high temperatures created above the surface. This offers a sterilizing effect, facilitating contaminant-free conditions.

  8. Device Quality Sb-Based Compound Semiconductor Surface: A Comparative Study of Chemical Cleaning

    Science.gov (United States)

    2011-01-01

    easily tuned from 0.18 eV for InSb to 0.72 eV for GaSb (direct bandgap) and 1.4 eV for AlSb (indirect bandgap). By combining these antimonide binaries...sample with the HCl clean, which was found to be most effective in the removing the GaOx and SbOx ox- ide on the surface. The aluminum on the surface

  9. A comparative study of frictional resistance and surface roughness between orthodontic bracket and arch wire

    OpenAIRE

    Kazuro, SATOH; Masaru, ISHIGAME; Yukiko, NAKAMURA; Kazushi, OGASAWARA; Shigeru, TANAKA; Hiroyuki, MIURA; Department of Orthodontics, School of Dentistry, Iwate Medical University; Department of Orthodontics, School of Dentistry, Iwate Medical University; Department of Orthodontics, School of Dentistry, Iwate Medical University; Department of Orthodontics, School of Dentistry, Iwate Medical University; Department of Orthodontics, School of Dentistry, Iwate Medical University; Department of Orthodontics, School of Dentistry, Iwate Medical University

    2003-01-01

    The frictional resistance between an orthodontic bracket and arch wire is closely related to the efficiency of tooth movement in sliding mechanics. Frictional resistance may arise from the materials, geometrical configuration between the orthodontic bracket and arch wire, ligation system and its force, wire stiffness, direction and degree of orthodontic force, and surface roughness of bracket and wire. This study examined the relationship between the frictional resistance and surface roughnes...

  10. Comparative evaluation of effect of different polishing systems on surface roughness of composite resin: An in vitro study.

    Science.gov (United States)

    Chour, Rashmi G; Moda, Aman; Arora, Arpana; Arafath, Muhmmed Y; Shetty, Vikram K; Rishal, Yousef

    2016-08-01

    Satisfactory composite restoration depends upon its smooth finish, quality of polishing agents, type of composite material used, and its composition. The present study evaluated the effect of different polishing systems on the surface roughness of composite resin. Forty discs of composite were prepared and equally subjected to different finishing and polishing procedures; (i) unpolished control group, (ii) sof-lex discs, (iii) diamond tips, and (iv) Astrobrush groups. Later, the surface roughness for the entire specimen was evaluated using Profilomotor. Data were tabulated and statistically analyzed using analysis of variance and Tukey's test at significance level of 0.001. Composite surface roughness after polishing was statistically significant between the groups. Sof-lex group produced lesser surface roughness compared to control, Astrobrush, and diamond group. The present study indicated that diamond tips can be used to remove rough surface whereas sof-lex can be used for final finish and polish of the composite restoration.

  11. Bis-aryl substituted dioxaborines as electron-transport materials: a comparative density functional theory investigation with oxadiazoles and siloles

    International Nuclear Information System (INIS)

    Risko, C.; Zojer, E.; Brocorens, P.; Marder, S.R.; Bredas, J.L.

    2005-01-01

    We report on a detailed quantum-chemical comparison of the electronic structures, vertical electron affinities, and intramolecular reorganization energies for bis-aryl substituted dioxaborine, oxadiazole, and silole derivatives. The results indicate that the HOMO and LUMO energies of the substituted compounds can be tuned on the order of 2-3 eV via minor changes in the substitution patterns, with the HOMO and LUMO levels for the dioxaborine derivatives consistently the most energy stabilized. Additionally, large vertical electron affinities and comparable intramolecular reorganization energies confirm that dioxaborine systems are interesting candidates for electron transport materials

  12. Deriving Sea Surface Salinity and Density Variations From Satellite and Aircraft Microwave Radiometer Measurements: Application to Coastal Plumes Using STARRS

    Science.gov (United States)

    2008-03-01

    providing expert support; the where a is the scale depth for the vertical density variation, Uruguayan Air Force (Brigada de Mantenimiento, Servicio de...1 - z/a)dz. (15) Mississippi plume surveys and Plata plume surveys, respec- fD(x) dx tively; and Dr. N. Reul (IFREMER, France ) and an anonymous Z...34Algorithms for computation of fundamental properties of Workshop EuroSTARRS WISE LOSAC, Cesbio. France , Nov. 4-6, 2002, seawater, " Technical Papers in

  13. Negative-ion current density dependence of the surface potential of insulated electrode during negative-ion implantation

    International Nuclear Information System (INIS)

    Tsuji, Hiroshi; Okayama, Yoshio; Toyota, Yoshitaka; Gotoh, Yasuhito; Ishikawa, Junzo; Sakai, Shigeki; Tanjyo, Masayasu; Matsuda, Kouji.

    1994-01-01

    Positive ion implantation has been utilized as the method of impurity injection in ultra-LSI production, but the problem of substrate charging cannot be resolved by conventional charge compensation method. It was forecast that by negative ion implantation, this charging problem can be resolved. Recently the experiment on the negative ion implantation into insulated electrodes was carried out, and the effect of negative ion implantation to this problem was proved. However, the dependence of charged potential on the increase of negative ion current at the time of negative ion implantation is a serious problem in large current negative ion implantation hereafter. The charged potential of insulated conductor substrates was measured by the negative ion implantation using the current up to several mA/cm 2 . The experimental method is explained. Medium current density and high current density negative ion implantation and charged potential are reported. Accordingly in negative ion implantation, if current density is optimized, the negative ion implantation without charging can be realized. (K.I.)

  14. Decreased bacteria activity on Si3N4 surfaces compared with PEEK or titanium

    Directory of Open Access Journals (Sweden)

    Puckett S

    2012-09-01

    Full Text Available Deborah Gorth,1 Sabrina Puckett,1 Batur Ercan,1 Thomas J Webster,1 Mohamed Rahaman,2 B Sonny Bal31School of Engineering and Department of Orthopaedics, Brown University, Providence, RI, 2Department of Materials Science and Engineering, Missouri University of Science and Technology, Rolla, MO, 3Department of Orthopaedic Surgery, School of Medicine, University of Missouri, Columbia, MO, USAAbstract: A significant need exists for orthopedic implants that can intrinsically resist bacterial colonization. In this study, three biomaterials that are used in spinal implants – titanium (Ti, poly-ether-ether-ketone (PEEK, and silicon nitride (Si3N4 – were tested to understand their respective susceptibility to bacterial infection with Staphylococcus epidermidis, Staphlococcus aureus, Pseudomonas aeruginosa, Escherichia coli and Enterococcus. Specifically, the surface chemistry, wettability, and nanostructured topography of respective biomaterials, and the effects on bacterial biofilm formation, colonization, and growth were investigated. Ti and PEEK were received with as-machined surfaces; both materials are hydrophobic, with net negative surface charges. Two surface finishes of Si3N4 were examined: as-fired and polished. In contrast to Ti and PEEK, the surface of Si3N4 is hydrophilic, with a net positive charge. A decreased biofilm formation was found, as well as fewer live bacteria on both the as-fired and polished Si3N4. These differences may reflect differential surface chemistry and surface nanostructure properties between the biomaterials tested. Because protein adsorption on material surfaces affects bacterial adhesion, the adsorption of fibronectin, vitronectin, and laminin on Ti, PEEK, and Si3N4 were also examined. Significantly greater amounts of these proteins adhered to Si3N4 than to Ti or PEEK. The findings of this study suggest that surface properties of biomaterials lead to differential adsorption of physiologic proteins, and that this

  15. Comparative study of microvascular density in experimental third-degree skin burns treated with topical preparations containing herbal extracts.

    Science.gov (United States)

    Mogoşanu, G D; Popescu, Florina Carmen; Busuioc, Cristina Jana; Lascăr, I; Mogoantă, L

    2013-01-01

    During the healing process of third-degree skin burns, a very complex response involves different cells and tissues linked together by intra- and extra-cellular mechanisms. For the restoration of damaged tissues, angiogenesis is the key point in the formation of new blood vessels. By their emollient, astringent, antiseptic, anti-inflammatory, biostimulator, epithelizing and cicatrizing effect, active principles from natural products contribute to the acceleration of the wound-healing process. In our study, we investigated the angiogenesis process in experimental model of third-degree skin burns treated with three topical preparations (cold-creams) containing 10% herbal extracts, comparing with 1% sulfadiazine cream and cold-cream base respectively. By their biostimulator, epithelizing and cicatrizing effect, cold-creams with herbal extracts are locally modulators of the cellular response and support the wound healing. The phytocomplex stimulates the favorable evolution of the burnt skin wounds and the development of neoangiogenesis capillaries.

  16. Characterization of neutron leakage probability, k /SUB eff/ , and critical core surface mass density of small reactor assemblies through the Trombay criticality formula

    International Nuclear Information System (INIS)

    Kumar, A.; Rao, K.S.; Srinivasan, M.

    1983-01-01

    The Trombay criticality formula (TCF) has been derived by incorporating a number of well-known concepts of criticality physics to enable prediction of changes in critical size or k /SUB eff/ following alterations in geometrical and physical parameters of uniformly reflected small reactor assemblies characterized by large neutron leakage from the core. The variant parameters considered are size, shape, density and diluent concentration of the core, and density and thickness of the reflector. The effect of these changes (except core size) manifests, through sigma /SUB c/ the critical surface mass density of the ''corresponding critical core,'' that sigma, the massto-surface-area ratio of the core,'' is essentially a measure of the product /rho/ extended to nonspherical systems and plays a dominant role in the TCF. The functional dependence of k /SUB eff/ on sigma/sigma /SUB c/ , the system size relative to critical, is expressed in the TCF through two alternative representations, namely the modified Wigner rational form and, an exponential form, which is given

  17. Athletes trained using stable compared to unstable surfaces exhibit distinct postural control profiles when assessed by traditional and nonlinear measures.

    Science.gov (United States)

    Powell, Douglas W; Williams, D S Blaise

    2015-12-01

    Athletes are assumed to exhibit better balance than non-athletes; however, few studies have examined the role of different types of sports on balance measures. Two athlete groups that experience divergent sport-specific balance training are stable- (i.e. basketball) and unstable-surface athletes (i.e. surfers). The purpose of this study was to quantify the effect of stable- compared to unstable-surface sports on postural stability. Eight non-athletes (NON), eight stable-surface athletes (SSA) and eight unstable-surface athletes (USA) performed five 20-s quiet standing trials while ground reaction forces were recorded. Approximate entropy (ApEn), total excursion and root mean square distances (RMS) of the center of pressure position were calculated. Univariate ANOVAs with post hoc tests were conducted for each variable. ApEn values were lower in SSA compared to NON in the ML direction (p=0.012) and USA had lower ApEn values compared to SSA in the AP direction (p=0.036). The USA had smaller AP RMS compared to SSA (p=0.002) while the USA had greater ML RMS (p=0.008) and resultant RMS values compared to SSA (p=0.025). These data suggest that USA and SSA may exhibit direction-specific differences in balance strategy due to feedback paradigm. Copyright © 2015 Elsevier B.V. All rights reserved.

  18. Image-based rendering of intersecting surfaces for dynamic comparative visualization

    NARCIS (Netherlands)

    Busking, S.; Botha, C.P.; Ferrarini, L.; Milles, J.; Post, F.H.

    2010-01-01

    Nested or intersecting surfaces are proven techniques for visualizing shape differences between static 3D objects (Weigle and Taylor II, IEEE Visualization, Proceedings, pp. 503–510, 2005). In this paper we present an image-based formulation for these techniques that extends their use to dynamic

  19. Unconventional optimized surface wave acquisition and analysis: Comparative tests in a perilagoon area

    Czech Academy of Sciences Publication Activity Database

    Dal Moro, Giancarlo; Ponta, R.; Mauro, R.

    2015-01-01

    Roč. 114, MAR (2015), s. 158-167 ISSN 0926-9851 Institutional support: RVO:67985891 Keywords : surface waves * Rayleigh waves * phase velocity * group velocity * dispersion * full velocity spectrum /FVS/ analysis Subject RIV: DB - Geology ; Mineralogy Impact factor: 1.355, year: 2015

  20. A comparative study of the phosphate levels in some surface and ...

    African Journals Online (AJOL)

    The levels of total phosphate in selected surface water and groundwater bodies from Manzini and Lubombo regions of Swaziland were determined using UV spectroscopic method. Samples were collected from three rivers (upstream and downstream of each), three industrial effluents, one reservoir, one pond, one tap water ...

  1. Continuous Estimates of Surface Density and Annual Snow Accumulation with Multi-Channel Snow/Firn Penetrating Radar in the Percolation Zone, Western Greenland Ice Sheet

    Science.gov (United States)

    Meehan, T.; Marshall, H. P.; Bradford, J.; Hawley, R. L.; Osterberg, E. C.; McCarthy, F.; Lewis, G.; Graeter, K.

    2017-12-01

    A priority of ice sheet surface mass balance (SMB) prediction is ascertaining the surface density and annual snow accumulation. These forcing data can be supplied into firn compaction models and used to tune Regional Climate Models (RCM). RCMs do not accurately capture subtle changes in the snow accumulation gradient. Additionally, leading RCMs disagree among each other and with accumulation studies in regions of the Greenland Ice Sheet (GrIS) over large distances and temporal scales. RCMs tend to yield inconsistencies over GrIS because of sparse and outdated validation data in the reanalysis pool. Greenland Traverse for Accumulation and Climate Studies (GreenTrACS) implemented multi-channel 500 MHz Radar in multi-offset configuration throughout two traverse campaigns totaling greater than 3500 km along the western percolation zone of GrIS. The multi-channel radar has the capability of continuously estimating snow depth, average density, and annual snow accumulation, expressed at 95% confidence (+-) 0.15 m, (+-) 17 kgm-3, (+-) 0.04 m w.e. respectively, by examination of the primary reflection return from the previous year's summer surface.

  2. Comparing the ocular surface effects of topical vancomycin and linezolid for treating bacterial keratitis.

    Science.gov (United States)

    Akova Budak, Berna; Baykara, Mehmet; Kıvanç, Sertaç Argun; Yilmaz, Hakan; Cicek, Serhat

    2016-01-01

    Vancomycin is the gold standard in combination therapy for severe and resistant gram-positive keratitis and in particular for Methicillin-resistant Staphylococcus aureus (MRSA) infections. The aim of this study was to report the ocular surface toxicity and scoring in patients whose treatment shifted to topical linezolid/ceftazidime from topical vancomycin/ceftazidime due to their vancomycin intolerance. A retrospective, interventional case series of bacterial keratitis was treated with topical linezolid (one drop of 0.2% solution per eye), administered hourly until epithelization and then gradually decreased. The number and extent of punctate epithelial erosions were noted across the entire surface of the cornea. Ocular discomfort was assessed by means of (a) patient-reported pain upon instillation of the medication (vancomycin/linezolid), (b) reported burning sensation between doses and (c) reported foreign-body sensation. No ocular surface toxicity related to linezolid use was noted. Patients were followed for at least 2 months after treatment between April and December 2013. Of the seven patients included in the study (age range: 2-88 years; five females, two males), complete epithelization and resolution was achieved in five patients. One patient was treated with linezolid after penetrating keratoplasty. The second culture of another patient with impending perforation despite linezolid/ceftazidime therapy yielded Fusarium spp., so he underwent tectonic keratoplasty. The mean ocular surface score was 9.4 ± 1.6 during vancomycin treatment and 5.9 ± 1.3 during linezolid treatment after discontinuation of vancomycin. The topical linezolid score was significantly lower (p = 0.027). Topical linezolid may be better tolerated, according to the mean ocular surface score, than topical vancomycin by some patients and can be considered an alternative for patients who do not well tolerate vancomycin.

  3. Density-functional study of the methoxy intermediates at Cu(111), Cu(110) and Cu(001) surfaces

    Czech Academy of Sciences Publication Activity Database

    Pick, Štěpán

    2010-01-01

    Roč. 22, č. 39 (2010), s. 395002 ISSN 0953-8984 Institutional research plan: CEZ:AV0Z40400503 Keywords : Cu surfaces * methoxy group CH3O - * physical chemistry Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.332, year: 2010

  4. Surface PEG Grafting Density Determines Magnetic Relaxation Properties of Gd-Loaded Porous Nanoparticles for MR Imaging Applications

    NARCIS (Netherlands)

    Zhang, Wuyuan; Martinelli, Jonathan; Peters, Joop A.; Hengst, Van Jacob M.A.; Bouwmeester, Hans; Kramer, Evelien; Bonnet, Célia S.; Szeremeta, Frédéric; Tóth, Éva; Djanashvili, Kristina

    2017-01-01

    Surface PEGylation of nanoparticles designed for biomedical applications is a common and straightforward way to stabilize the materials for in vivo administration and to increase their circulation time. This strategy becomes less trivial when MRI active porous nanomaterials are concerned as their

  5. Complement activation by PEG-functionalized multi-walled carbon nanotubes is independent of PEG molecular mass and surface density

    DEFF Research Database (Denmark)

    Andersen, Alina Joukainen; Windschiegl, Barbara; Ilbasmis-Tamer, Sibel

    2013-01-01

    Carboxylated (4%) multi-walled carbon nanotubes were covalently functionalized with poly(ethylene glycol)1000 (PEG1000), PEG1500 and PEG4000 with a PEG loading of approximately 11% in all cases. PEG loading generated non-uniform and heterogeneous higher surface structures and increased nanotube...

  6. Magnetic and optical properties of Al-doped anatase TiO2 (101) surface from density functional theory

    International Nuclear Information System (INIS)

    Yu, Dandan; Zhou, Wei; Liu, Yanyu; Wu, Ping

    2016-01-01

    The effects of Al-doping on the magnetic and optical properties of anatase TiO 2 (101) surface have been investigated with LDA+U calculations. The incorporation of Al atom induces a total magnetic moment of 1.00 μ B , which mainly originates from the hole in 2p orbital of the oxygen atom. The room-temperature ferromagnetism (RTFM) of doping on the surface is more stabilized than that of doping in bulk by the hole-mediated double exchange between the nearest neighbor O atoms. Besides, it is shown that the excess electron associated with the oxygen vacancy can be captured by the nearest Ti ion, which reduces the Ti 4+ –Ti 3+ with a spin magnetic moment of 1.00 μ B . The existence of oxygen vacancy changes the magnetic mechanism from hole-mediated to electron-mediated. Additionally, the impurity states introduced by Al doping are conducive to enhancing the visible light absorption. - Highlights: • Magnetic and optical properties of Al-doped TiO 2 (101) surface were investigated. • The ferromagnetism is driven by the hole-mediated double exchange between O atoms. • The room-temperature ferromagnetism of doped surface is more stabilized than bulk. • The existence of oxygen vacancy will change the magnetic mechanism. • The incorporation of Al can lead to the red shift of absorption edge.

  7. Quantification of variable functional-group densities of mixed-silane monolayers on surfaces via a dual-mode fluorescence and XPS label.

    Science.gov (United States)

    Fischer, Tobias; Dietrich, Paul M; Streeck, Cornelia; Ray, Santanu; Nutsch, Andreas; Shard, Alex; Beckhoff, Burkhard; Unger, Wolfgang E S; Rurack, Knut

    2015-03-03

    The preparation of aminated monolayers with a controlled density of functional groups on silica surfaces through a simple vapor deposition process employing different ratios of two suitable monoalkoxysilanes, (3-aminopropyl)diisopropylethoxysilane (APDIPES) and (3-cyanopropyl)dimethylmethoxysilane (CPDMMS), and advances in the reliable quantification of such tailored surfaces are presented here. The one-step codeposition process was carried out with binary silane mixtures, rendering possible the control over a wide range of densities in a single step. In particular, APDIPES constitutes the functional silane and CPDMMS the inert component. The procedure requires only small amounts of silanes, several ratios can be produced in a single batch, the deposition can be carried out within a few hours and a dry atmosphere can easily be employed, limiting self-condensation of the silanes. Characterization of the ratio of silanes actually bound to the surface can then be performed in a facile manner through contact angle measurements using the Cassie equation. The reliable estimation of the number of surface functional groups was approached with a dual-mode BODIPY-type fluorescence label, which allows quantification by fluorescence and XPS on one and the same sample. We found that fluorescence and XPS signals correlate over at least 1 order of magnitude, allowing for a direct linking of quantitative fluorescence analysis to XPS quantification. Employment of synchrotron-based methods (XPS; reference-free total reflection X-ray fluorescence, TXRF) made the traceable quantification of surface functional groups possible, providing an absolute reference for quantitative fluorescence measurements through a traceable measurement chain.

  8. La modified TiO{sub 2} photoanode and its effect on DSSC performance: A comparative study of doping and surface treatment on deep and surface charge trapping

    Energy Technology Data Exchange (ETDEWEB)

    Ako, Rajour Tanyi [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara Brunei Darussalam (Brunei Darussalam); Ekanayake, Piyasiri, E-mail: piyasiri.ekanayake@ubd.edu.bn [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara Brunei Darussalam (Brunei Darussalam); Centre for Advanced Material and Energy Sciences (CAMES), Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara Brunei Darussalam (Brunei Darussalam); Tan, Ai Ling [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara Brunei Darussalam (Brunei Darussalam); Young, David James [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara Brunei Darussalam (Brunei Darussalam); Faculty of Science, Health, Education and Engineering, University of the Sunshine Coast, Maroochydore DC, Queensland, 4558 (Australia); Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research - A*STAR, #08-03, 2 Fusionopolis Way, Innovis, 138634 (Singapore)

    2016-04-01

    The effect of Lanthanum ions (La{sup 3+}) on charge trapping in dye-sensitized solar cell (DSSC) photoanodes has been investigated with doped and surface-treated TiO{sub 2} nanoparticles. Doped nanoparticles consisting of 0.5 mol.% Mg and La co-doped TiO{sub 2}, 0.5 mol.% Mg doped TiO{sub 2} and pure TiO{sub 2} were synthesized by the sol gel method. Surface-treated nanoparticles of Mg doped TiO{sub 2} and pure TiO{sub 2} were prepared by ball milling in 0.05 M aqueous La{sup 3+} solution. All materials were analyzed by XRD, XPS and UV–Vis DRS. Cell performance, surface free energy state changes and electron injection efficiency of DSSCs based on these nanoparticles were evaluated using current –voltage measurements, EIS and Incident photon to current conversion efficiency. Doped materials had La and Mg ions incorporated into the TiO{sub 2} lattice, while no lattice changes were observed for the surface-treated materials. Less visible light was absorbed by treated oxides compared with doped oxide samples. The overall power conversion efficiencies (PCE) of DSSC photoanodes based on doped materials were twice those of photoanodes fabricated from treated nanoparticles. Doping establishes deep traps that reduce the recombination of electron–hole (e–h) pairs. Conversely, the presence of absorbed oxygen in treated materials enhances e–h recombination with electrolyte at surface trap sites. - Highlights: • DSSC performance is investigated using photoanodes of doped and La{sup 3+} surface treated TiO{sub 2}. • TiO{sub 2} and Mg–TiO{sub 2} treated with La{sup 3+} absorbed less visible light. • A high concentration of absorbed oxygen on surface treated oxides reduced band bending. • Increased surface free energy in the modified DSSC anodes is caused more by Mg{sup 2+} at Ti{sup 4+} than by La{sup 3+} at the surfaces. • Near surface charge traps due to La{sup 3+} treatment promotes e–h recombination.

  9. Two-dimensional LIF measurements of humidity and OH density resulting from evaporated water from a wet surface in plasma for medical use

    International Nuclear Information System (INIS)

    Yagi, Ippei; Ono, Ryo; Oda, Tetsuji; Takaki, Koichi

    2015-01-01

    In plasma medicine, plasma is applied to a wet surface and is often accompanied by dry-gas flow. The dry-gas flow affects water evaporation from the wet surface and influences production of reactive species derived from water vapor, such as OH radicals. In this study, the effect of the dry-gas flow on two-dimensional distributions of humidity and OH radical density are examined by measuring them using laser-induced fluorescence (LIF). First, humidity is measured when nitrogen flows from a quartz tube of 4 mm inner diameter onto distilled water and agar media from 5 mm distance. NO gas is added to the nitrogen as a tracer and humidity is obtained from the quenching rate of NO molecules measured using LIF. This measurement has a spatial resolution of 0.2 mm 3 and a temporal resolution of less than 220 ns. The two-dimensional humidity distribution shows that the dry-gas flow pushes away water vapor evaporating from the wet surface. As a result, a low-humidity region is formed near the quartz tube nozzle and a high-humidity region is formed near the wet surface. The thickness of the low-humidity region reduces with increasing gas flow rate. It is 0.1–0.5 mm for the flow rate of higher than 0.3 l min −1 . Next, the OH density is measured when a nanosecond pulsed streamer discharge is applied to a distilled water surface with dry-air flow. The OH density decreases with increasing gas flow rate due to decreased humidity. When the flow rate is lower than 0.1 l min −1 , the OH distribution is approximately uniform in the plasma region, while the humidity distribution shows a large gradient. The importance of the thin high-humidity region on the flux of reactive species onto the wet surface is discussed. (paper)

  10. A Comparative Study of the Crystallite Size and the Dislocation Density of Bent Steel Plates using Bragg-edge Transmission Imaging, TOF Neutron Diffraction and EBSD

    Science.gov (United States)

    Oikawa, K.; Su, Y. H.; Tomota, Y.; Kawasaki, T.; Shinohara, T.; Kai, T.; Hiroi, K.; Zhang, S. Y.; Parker, J. D.; Sato, H.; Kiyanagi, Y.

    Line broadening analysis was performed on the time-of-flight neutron diffraction data for the plastically bent plates of a ferritic steel and a duplex stainless steel. A Rietveld analysis program, Z-Rietveld ver. 1.0 was used to fit the anisotropically broadened patterns where the increase in Lorentzian full width at half maximum (FWHM) and the Gaussian FWHM involves information of the crystallite size and the dislocation density, respectively. The derived results were compared with those obtained by using Bragg-edge transmission spectrum analysis and electron backscatter diffraction (EBSD) observations.

  11. Comparative surface and molecular investigations of the sandfish’s epidermis (Squamata: Scincidae: Scincus scincus)

    OpenAIRE

    Staudt, Konrad

    2012-01-01

    The sandfish (Scincidae: Scincus scincus) is a lizard capable of moving through desert sand in a swimming-like fashion. The epidermis of this lizard shows a low friction to sand as an adaption to a subterranean life below the desert’s surface. Caused by material properties of ß-keratin proteins forming the outer epidermis, this low friction reduces further adhesive wear. Both skin effects, the friction reduction and abrasion resistance outperform even steel. A possible explanation for these p...

  12. “Rings of saturn-like” nanoarrays with high number density of hot spots for surface-enhanced Raman scattering

    Energy Technology Data Exchange (ETDEWEB)

    Dai, Zhigao; Liao, Lei; Wu, Wei; Guo, Shishang; Zhao, Xinyue; Li, Wei; Ren, Feng; Jiang, Changzhong, E-mail: xxh@whu.edu.cn, E-mail: czjiang@whu.edu.cn [Department of Physics, Hubei Nuclear Solid Physics Key Laboratory and Center for Ion Beam Application, Wuhan University, Wuhan 430072 (China); Mei, Fei [Department of Physics, Hubei Nuclear Solid Physics Key Laboratory and Center for Ion Beam Application, Wuhan University, Wuhan 430072 (China); School of Electrical and Electronic Engineering, Hubei University of Technology, Wuhan 430068 (China); Xiao, Xiangheng, E-mail: xxh@whu.edu.cn, E-mail: czjiang@whu.edu.cn [Department of Physics, Hubei Nuclear Solid Physics Key Laboratory and Center for Ion Beam Application, Wuhan University, Wuhan 430072 (China); Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095 (United States); Fu, Lei; Wang, Jiao [College of Chemistry and Molecular Science, Wuhan University, Wuhan 430072 (China)

    2014-07-21

    The Ag nanoparticles (NPs) surrounding triangular nanoarrays (TNAs) with high number density of surface-enhanced Raman scattering (SERS) hot spots (SERS hot spots ring) are prepared by a combination of NPs deposition and subsequent colloid lithography processing. Owing to the SERS hot spots ring, the Ag NPs surrounding TNAs have been proved an excellent candidate for ultrasensitive molecular sensing for their high SERS signal enhancing capacity in experiments and theories. The Ag NPs surrounding TNAs can be readily used for the quick detection of low concentrations of molecules related to food safety; herein, detection of melamine is discussed.

  13. Exploring inclusion complexes of ionic liquids with α- and β- cyclodextrin by NMR, IR, mass, density, viscosity, surface tension and conductance study

    Science.gov (United States)

    Barman, Biraj Kumar; Rajbanshi, Biplab; Yasmin, Ananya; Roy, Mahendra Nath

    2018-05-01

    The formation of the host-guest inclusion complexes of ionic liquids namely [BMIm]Cl and [HMIm]Cl with α-CD and β-CD were studied by means of physicochemical and spectroscopic methods. Conductivity and surface tension study were in good agreement with the 1H NMR and FT-IR studies which confirm the formation of the inclusion complexes. The Density and viscosity study also supported the formation of the ICs. Further the stoichiometry was determined 1:1 for each case and the association constants and thermodynamic parameters derived supported the most feasible formation of the [BMIm]Cl- β-CD inclusion complex.

  14. 50-Fold EQE Improvement up to 6.27% of Solution-Processed All-Inorganic Perovskite CsPbBr3 QLEDs via Surface Ligand Density Control.

    Science.gov (United States)

    Li, Jianhai; Xu, Leimeng; Wang, Tao; Song, Jizhong; Chen, Jiawei; Xue, Jie; Dong, Yuhui; Cai, Bo; Shan, Qingsong; Han, Boning; Zeng, Haibo

    2017-02-01

    Solution-processed CsPbBr 3 quantum-dot light-emitting diodes with a 50-fold external quantum efficiency improvement (up to 6.27%) are achieved through balancing surface passivation and carrier injection via ligand density control (treating with hexane/ethyl acetate mixed solvent), which induces the coexistence of high levels of ink stability, photoluminescence quantum yields, thin-film uniformity, and carrier-injection efficiency. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Decontamination effects of detergents on the market for radioactive surface contamination. Their comparative test (2)

    Energy Technology Data Exchange (ETDEWEB)

    Miyabe, Kenjiro; Takasaki, Koji; Horiuchi, N. [Japan Nuclear Cycle Development Inst., Tokai, Ibaraki (Japan). Tokai Works; Yasunaka, Hideo; Izumi, Yuichi [Japan Environment Research Co. Ltd., Tokyo (Japan)

    1999-04-01

    There happens frequently radioactive surface contamination on human body and skin under radiation works in controlled area. The surface contamination should be removed from the body and the skin as soon as possible for radiation control and exposure management. Titanium oxide paste, which is reserved as detergent for radioactive surface contamination, has satisfactory results and reliability for decontamination effects. The titanium oxide paste, however, has a short preservation period, and must be exchanged and supplied every several months. Decontamination tests for 22 kinds of detergents on the market were carried out with swine skin and radiation materials, Cs-137 and Ru-106. Radiation solution of Cs-137 or Ru-106 was dropped on the swine skin sample, which was left for 5 min or 40 min as it is. Radioactivity of the sample was measured before and after washing of the detergents. Decontamination effects of the detergents for Cs-137 were similar to those for Ge-144 which were tested in the previous year. The decontamination effects for Ru-106, however, were remarkably lower than those for both cases of Cs-137 and Ge-144. (M. Suetake)

  16. Different size biomolecules anchoring on porous silicon surface: fluorescence and reflectivity pores infiltration comparative studies

    Energy Technology Data Exchange (ETDEWEB)

    Giovannozzi, Andrea M.; Rossi, Andrea M. [National Institute for Metrological Research, Thermodynamic Division, Strada delle Cacce 91, 10135 Torino (Italy); Renacco, Chiara; Farano, Alessandro [Ribes Ricecrhe Srl, Via Lavoratori Vittime del Col du Mont 24, 11100 Aosta (Italy); Derosas, Manuela [Biodiversity Srl, Via Corfu 71, 25124 Brescia (Italy); Enrico, Emanuele [National Institute for Metrological Research, Electromagnetism Division, Strada delle Cacce 91, 10135 Torino (Italy)

    2011-06-15

    The performance of porous silicon optical based biosensors strongly depends on material nanomorphology, on biomolecules distribution inside the pores and on the ability to link sensing species to the pore walls. In this paper we studied the immobilization of biomolecules with different size, such as antibody anti aflatoxin (anti Aflatox Ab, {proportional_to}150 KDa), malate dehydrogenase (MDH, {proportional_to}36KDa) and metallothionein (MT, {proportional_to}6KDa) at different concentrations on mesoporous silicon samples ({proportional_to}15 nm pores diameter). Fluorescence measurements using FITC- labeled biomolecules and refractive index analysis based on reflectivity spectra have been employed together to detect the amount of proteins bound to the surface and to evaluate their diffusion inside the pores. Here we suggest that these two techniques should be used together to have a better understanding of what happens at the porous silicon surface. In fact, when pores dimensions are not perfectly tuned to the protein size a higher fluorescence signal doesn't often correspond to a higher biomolecules distribution inside the pores. When a too much higher concentration of biomolecule is anchored on the surface, steric crowd effects and repulsive interactions probably take over and hinder pores infiltration, inducing a small or absent shift in the fringe pattern even if a higher fluorescence signal is registered. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. Comparative morphometry of facial surface models obtained from a stereo vision system in a healthy population

    Science.gov (United States)

    López, Leticia; Gastélum, Alfonso; Chan, Yuk Hin; Delmas, Patrice; Escorcia, Lilia; Márquez, Jorge

    2014-11-01

    Our goal is to obtain three-dimensional measurements of craniofacial morphology in a healthy population, using standard landmarks established by a physical-anthropology specialist and picked from computer reconstructions of the face of each subject. To do this, we designed a multi-stereo vision system that will be used to create a data base of human faces surfaces from a healthy population, for eventual applications in medicine, forensic sciences and anthropology. The acquisition process consists of obtaining the depth map information from three points of views, each depth map is obtained from a calibrated pair of cameras. The depth maps are used to build a complete, frontal, triangular-surface representation of the subject face. The triangular surface is used to locate the landmarks and the measurements are analyzed with a MATLAB script. The classification of the subjects was done with the aid of a specialist anthropologist that defines specific subject indices, according to the lengths, areas, ratios, etc., of the different structures and the relationships among facial features. We studied a healthy population and the indices from this population will be used to obtain representative averages that later help with the study and classification of possible pathologies.

  18. Surface renewal: an advanced micrometeorological method for measuring and processing field-scale energy flux density data.

    Science.gov (United States)

    McElrone, Andrew J; Shapland, Thomas M; Calderon, Arturo; Fitzmaurice, Li; Paw U, Kyaw Tha; Snyder, Richard L

    2013-12-12

    Advanced micrometeorological methods have become increasingly important in soil, crop, and environmental sciences. For many scientists without formal training in atmospheric science, these techniques are relatively inaccessible. Surface renewal and other flux measurement methods require an understanding of boundary layer meteorology and extensive training in instrumentation and multiple data management programs. To improve accessibility of these techniques, we describe the underlying theory of surface renewal measurements, demonstrate how to set up a field station for surface renewal with eddy covariance calibration, and utilize our open-source turnkey data logger program to perform flux data acquisition and processing. The new turnkey program returns to the user a simple data table with the corrected fluxes and quality control parameters, and eliminates the need for researchers to shuttle between multiple processing programs to obtain the final flux data. An example of data generated from these measurements demonstrates how crop water use is measured with this technique. The output information is useful to growers for making irrigation decisions in a variety of agricultural ecosystems. These stations are currently deployed in numerous field experiments by researchers in our group and the California Department of Water Resources in the following crops: rice, wine and raisin grape vineyards, alfalfa, almond, walnut, peach, lemon, avocado, and corn.

  19. In situ identification of the adsorption of 4,4'-thiobisbenzenethiol on silver nanoparticles surface: a combined investigation of surface-enhanced Raman scattering and density functional theory study.

    Science.gov (United States)

    You, Ting-ting; Yin, Peng-gang; Jiang, Li; Lang, Xiu-feng; Guo, Lin; Yang, Shi-he

    2012-05-21

    We investigated the configuration characteristic and adsorption behavior of 4,4'-thiobisbenzenethiol (TBBT) on the surface of silver nanoparticles (NPs). Under different conditions and preparation processes, several possible surface species were produced including single-end adsorption on a silicon wafer, double-end adsorption and bridge-like adsorption. Although consisting of the same molecule and nano material, different adsorption systems exhibited different spectral characteristics in the surface-enhanced Raman spectroscopy (SERS). A density functional theory (DFT) study further verified the corresponding adsorption states. The combined SERS-DFT study provided a framework towards investigating and designing adsorption systems at a molecular level, indicating the potential use in applications such as nano-sensors.

  20. Embedded cluster density functional and second-order Møller-Plesset perturbation theory study on the adsorption of N2 on the rutile (110) surface

    Science.gov (United States)

    Stodt, Dorothee; Hättig, Christof

    2012-09-01

    The adsorption of N2 on the rutile TiO2 (110) surface in the limit of low coverage has been studied as a prototype example for the adsorption of non-polar molecules on strongly ionic oxide surfaces. We employed for this study an embedded cluster ansatz in combination with density functional theory and wavefunction methods. Both, clusters saturated with hydrogen atoms and electrostatically embedded clusters have been applied and methods and basis sets have been varied to test their reliability and accuracy for describing the electrostatic potential on the surface and its interaction with the non-polar N2 molecule. Quantum clusters consisting of up to 342 atoms have been used to converge the results with respect to the cluster size. For electrostatically embedded clusters, the convergence can considerably be enhanced by optimizing the charges for the point charge embedding. On the rutile (110) surface an accurate account of the long ranging interaction of the adsorbate with the bridging oxygen atoms is important for quantitative adsorption energies of weakly bound molecules. In addition the geometric relaxation of the surface has a marked influence on the results, whereas the basis set-dependence is small. Of all methods investigated (HF, DFT/PBE, DFT/B3LYP, MP2), only MP2 and DFT/B3LYP were able to describe the adsorption of N2 on the rutile surface properly. After including the zeropoint vibrational energy, the calculated adsorption energy is close to experimental results. The approach is thus promising for future investigations on adsorption energies and structures of non-polar molecules on ionic oxide surfaces.

  1. A molecular dynamics investigation of the surface tension of water nanodroplets and a new technique for local pressure determination through density correlation

    Science.gov (United States)

    Leong, Kai-Yang; Wang, Feng

    2018-04-01

    The surface tension of nanoscale droplets of water was studied with molecular dynamics simulations using the BLYPSP-4F water potential. The internal pressure of the droplet was measured using an empirical correlation between the pressure and density, established through a series of bulk simulations performed at pressures from 1 to 1000 bars. Such a procedure allows for reliable determination of internal pressure without the need to calculate the local virial. The surface tension, estimated with the Young-Laplace relation, shows good agreement with the Tolman equation with a Tolman length of -0.48 Å. The interface of a liquid water droplet is shown to be around 1.1-1.3 nm thick depending on radii. The fairly thick interface region puts a lower limit on the size of droplets that still have a bulk-like interior.

  2. Interface States Densities Effect at SiO2/ Polysilicon and SiO2/ Monosilicon Surfaces on N-polysilicon /Oxide/ P-Monosilicon Capacitance

    Directory of Open Access Journals (Sweden)

    H. Dib

    2014-05-01

    Full Text Available the interface states have a very significant role in the components containing MOS structures. In this paper we study the interface states densities effect at SiO2/ N-polysilicon and SiO2/ P- monosilicon surfaces on metal/polysilicon /oxide/ monosilicon capacitance. The numerical solution of poisson's equation and the determination of the charge variation in the structure induced by application of external bias (Vg allow simulating the capacitance-voltage MSPOS characteristics. The results show that the interface states at SiO2/ polysilicon and SiO2/ monosilicon surfaces translate the CT (V curve about positive voltage and cause the increase of the minimum value of capacitance. The effect of interface states on C (V curves is neglected for the polysilicon doping concentration in order to 1019 cm-3. For this doping level, the C (V curves are identical to the C (V of the monocristalline MOS structure.

  3. Investigating the interaction of aminopolycarboxylic acid (APCA) ligands with silver nanoparticles: A Raman, surface-enhanced Raman and density functional theoretical study

    Science.gov (United States)

    Maiti, Nandita; Malkar, Vishwabharati V.; Mukherjee, Tulsi; Kapoor, Sudhir

    2018-03-01

    Aminopolycarboxylic acid (APCA) ligands are polydentate chelating agents that have multiple binding sites viz. nitrogen atoms and short chain carboxylic groups and hence can form very stable complexes with metal ions. The interactions of these APCAs with silver nanoparticles have been investigated using surface-enhanced Raman scattering (SERS) which is supported with density functional theoretical (DFT) calculations using B3LYP functional and LANL2DZ basis set. From the observed enhancement of the CO2 symmetric stretching vibration, in addition to the red shift of ∼14-35 cm-1 for the various APCAs in the SERS spectra as well as theoretical calculations, it has been inferred that the APCAs are chemisorbed to the silver surface directly through the oxygen atoms of the carboxylate groups as well as the N atom of the substituted amino groups. The apparent enhancement factors for the CO2 symmetric stretching vibration of the APCAs are of the order of 106.

  4. Relationships between the distribution of O atoms on partially oxidized metal (Al, Ag, Cu, Ti, Zr, Hf) surfaces and the adsorption energy: A density-functional theory study

    Science.gov (United States)

    Houska, J.; Kozak, T.

    2017-06-01

    We investigate the oxidation of selected metal (Al, Ag, Cu, Ti, Zr, and Hf) surfaces by the density functional theory. We go through a wide range of (233 per metal) distributions of O atoms on a partially oxidized metal surface. First, we focus on the qualitative information whether the preferred distribution of O atoms is heterogeneous (stoichiometric oxide + metal) or homogeneous (substoichiometric oxide). We find that the former is energetically preferred, e.g., for Al, while the latter is energetically preferred, e.g., for Ti, Zr, and Hf. Second, we provide the quantitative values of adsorption energies corresponding to the energetically preferred O atom distributions for various partial coverages of various metals by O. Third, we discuss and show an example of implications of the aforementioned findings for the understanding and simulations of sputtering.

  5. Real-time thermographic analysis of low-density bone during implant placement: a randomized parallel-group clinical study comparing lateral condensation with bone drilling surgical technique.

    Science.gov (United States)

    Marković, Aleksa; Mišić, Tijana; Mančić, Dragan; Jovanović, Igor; Šćepanović, Miodrag; Jezdić, Zoran

    2014-08-01

    To compare the effect of two surgical techniques, lateral condensation and bone drilling, on changes in temperature of the adjacent low-density bone during implant placement into posterior maxilla and to investigate the influence of the host factors - age, gender, region of implantation, bone density, and thickness of the cortical bone at the recipient sites. Local bone temperature was measured thermographically during implant placement into posterior maxilla following lateral bone condensing (test group) or bone drilling (controls). The main study outcomes were baseline bone temperature prior to implantation and maximum bone temperature recorded during implantation. Early implant success was evaluated after 6 months of healing. A total of 40 implants were randomly allocated to test and control groups and placed into maxillary premolar and/or molar region of 18 participants of both genders and average age of 51.74 years. All recorded bone temperatures were below the threshold for thermal necrosis. Although both groups showed significant increase in bone temperature during implant placement procedure (P ≤ 0.0005), it was significantly higher for bone condensing compared with drilling (P ≤ 0.0005; 3.79 ± 1.54°C; 1.91 ± 0.70°C respectively). No host factor was singled out as a significant predictor of bone temperature changes, although trend of higher increase was observed in young patients, regardless of gender, during implant placement procedure into maxillary first premolar region with bone density type 3 and cortical layer thicker than 1 mm. Early implant success rate after 6 months follow-up was 100%. Although both surgical techniques, bone condensing and bone drilling, can be considered safe regarding their thermal effect on the bone of posterior maxilla, bone drilling is associated with fewer local bone heating during implantation. Host factors do not affect the bone thermal changes significantly. © 2013 John Wiley & Sons A/S. Published by John Wiley

  6. A Comparative Study of Molecular Structure, pKa, Lipophilicity, Solubility, Absorption and Polar Surface Area of Some Antiplatelet Drugs

    Directory of Open Access Journals (Sweden)

    Milan Remko

    2016-03-01

    Full Text Available Theoretical chemistry methods have been used to study the molecular properties of antiplatelet agents (ticlopidine, clopidogrel, prasugrel, elinogrel, ticagrelor and cangrelor and several thiol-containing active metabolites. The geometries and energies of most stable conformers of these drugs have been computed at the Becke3LYP/6-311++G(d,p level of density functional theory. Computed dissociation constants show that the active metabolites of prodrugs (ticlopidine, clopidogrel and prasugrel and drugs elinogrel and cangrelor are completely ionized at pH 7.4. Both ticagrelor and its active metabolite are present at pH = 7.4 in neutral undissociated form. The thienopyridine prodrugs ticlopidine, clopidogrel and prasugrel are lipophilic and insoluble in water. Their lipophilicity is very high (about 2.5–3.5 logP values. The polar surface area, with regard to the structurally-heterogeneous character of these antiplatelet drugs, is from very large interval of values of 3–255 Å2. Thienopyridine prodrugs, like ticlopidine, clopidogrel and prasugrel, with the lowest polar surface area (PSA values, exhibit the largest absorption. A high value of polar surface area (PSA of cangrelor (255 Å2 results in substantial worsening of the absorption in comparison with thienopyridine drugs.

  7. Direct visual evidence of end-on adsorption geometry of pyridine on silver surface investigated by surface enhanced Raman scattering and density functional theory calculations.

    Science.gov (United States)

    Bhunia, Snehasis; Forster, Stefan; Vyas, Nidhi; Schmitt, Hans-Christian; Ojha, Animesh K

    2015-12-05

    Fourier transform Raman (FT-Raman) spectra of neat pyridine (Py) and surface enhanced Raman scattering (SERS) spectra of Py with silver nanoparticles (AgNPs) solution at different molar concentrations (X=1.5M, 1.0M, 0.50 M, 0.25 M, and 0.125 M) were recorded using 1064 nm excitation wavelength. The intensity of Raman bands at ∼1003 (ν11) and ∼1035 (ν21) cm(-1) of Py is enhanced in the SERS spectra. Two new Raman bands were observed at ∼1009 (ν12) and ∼1038 (ν22) cm(-1) in the SERS spectra. These bands correspond to the ring breathing vibrations of Py molecules adsorbed at the AgNPs surface. The value of intensity ratios (I12/I11) and (I21/I22) is increased with dilution and attains a maximum value at X=0.5M and upon further dilution (0.25 and 0.125 M) it drops gradually. The theoretically calculated Raman spectra were found to be in good agreement with experimentally observed Raman spectra. Both, experimental and theoretical investigations have confirmed that the Py interacts with AgNPs via the end-on geometry. Copyright © 2015 Elsevier B.V. All rights reserved.

  8. Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

    Science.gov (United States)

    Cembran, Alessandro; Song, Lingchun; Mo, Yirong; Gao, Jiali

    2010-01-01

    A multistate density functional theory in the framework of the valence bond model is described. The method is based on a block-localized density functional theory (BLDFT) for the construction of valence-bond-like diabatic electronic states and is suitable for the study of electron transfer reactions and for the representation of reactive potential energy surfaces. The method is equivalent to a valence bond theory with the treatment of the localized configurations by using density functional theory (VBDFT). In VBDFT, the electron densities and energies of the valence bond states are determined by BLDFT. A functional estimate of the off-diagonal matrix elements of the VB Hamiltonian is proposed, making use of the overlap integral between Kohn–Sham determinants and the exchange-correlation functional for the ground state substituted with the transition (exchange) density. In addition, we describe an approximate approach, in which the off-diagonal matrix element is computed by wave function theory using block-localized Kohn–Sham orbitals. The key feature is that the electron density of the adiabatic ground state is not directly computed nor used to obtain the ground-state energy; the energy is determined by diagonalization of the multistate valence bond Hamiltonian. This represents a departure from the standard single-determinant Kohn–Sham density functional theory. The multistate VBDFT method is illustrated by the bond dissociation of H2+ and a set of three nucleophilic substitution reactions in the DBH24 database. In the dissociation of H2+, the VBDFT method yields the correct asymptotic behavior as the two protons stretch to infinity, whereas approximate functionals fail badly. For the SN2 nucleophilic substitution reactions, the hybrid functional B3LYP severely underestimates the barrier heights, while the approximate two-state VBDFT method overcomes the self-interaction error, and overestimates the barrier heights. Inclusion of the ionic state in a three

  9. Surface Film Adsorption and Lubricity of Soybean Oil In-Water Emulsion and Triblock Copolymer Aqueous Solution: A Comparative Study

    Directory of Open Access Journals (Sweden)

    Reza Taheri

    2016-12-01

    Full Text Available This paper investigates the surface film adsorption and lubricity of two different types of potential environmentally friendly cold metal forming lubricants: soybean vegetable oil in water VO/W emulsions and triblock copolymer aqueous solutions. The lubricants have different visual appearance, surface film adsorption characteristic, lubricity and surface cleaning behaviour. The effects of concentration, temperature and emulsification ultrasonic energy (for VO/W emulsion are studied. The result shows that the soybean VO/W emulsions have stronger adsorption, superior lubricity and anti-wear property compared to the copolymer solutions. The effect of temperature is investigated at 30 °C and 65 °C which are below and above cloud point of the aqueous copolymer solutions. Both lubricants show improved friction and anti-wear property at 65 °C. However, tenacious residual film remained on the discs surface after surface cleaning indicates lower cleanability of the soybean VO/W emulsions compared to the copolymer solutions, postulating the need for extra post-processing cleaning operations after cold forming process with VO/W emulsion lubricant.

  10. Comparative Effect of Different Polymerization Techniques on the Flexural and Surface Properties of Acrylic Denture Bases.

    Science.gov (United States)

    Gad, Mohammed M; Fouda, Shaimaa M; ArRejaie, Aws S; Al-Thobity, Ahmad M

    2017-05-22

    Polymerization techniques have been modified to improve physical and mechanical properties of polymethylmethacrylate (PMMA) denture base, as have the laboratory procedures that facilitate denture construction techniques. The purpose of the present study was to investigate the effect of autoclave polymerization on flexural strength, elastic modulus, surface roughness, and the hardness of PMMA denture base resins. Major Base and Vertex Implacryl heat-polymerized acrylic resins were used to fabricate 180 specimens. According to the polymerization technique, tested groups were divided into: group I (water-bath polymerization), group II (short autoclave polymerization cycle, 60°C for 30 minutes, then 130°C for 10 minutes), and group III (long autoclave polymerization cycle, 60°C for 30 minutes, then 130°C for 20 minutes). Each group was divided into two subgroups based on the materials used. Flexural strength and elastic modulus were determined by a three-point bending test. Surface roughness and hardness were evaluated with a profilometer and Vickers hardness (VH) test, respectively. One-way ANOVA and the Tukey-Kramer multiple-comparison test were used for results analysis, which were statistically significant at p ≤ 0.05. Autoclave polymerization showed a significant increase in flexural strength and hardness of the two resins (p autoclave polymerization and water-bath polymerization (p > 0.05). Autoclave polymerization significantly increased the flexural properties and hardness of PMMA denture bases, while the surface roughness was within acceptable clinical limits. For a long autoclave polymerization cycle, it could be used as an alternative to water-bath polymerization. © 2017 by the American College of Prosthodontists.

  11. Comparative surface electrochemistry of Co and Co3O4 nanoparticles: nitrite as an analytical probe

    CSIR Research Space (South Africa)

    Adekunle, AS

    2010-12-01

    Full Text Available color fixative and preservation in meats, manufacturing diazo dyes, in the textile industry, photography, manufacture of rubber chemicals, fertilizers in agriculture [18] and medicinal agents (used as a vasodilator [19]. It can be formed as a result... and then to a mirror finish on a Buehler felt pad. The electrode was then subjected to ultrasonic vibration in absolute ethanol to remove residual alumina particles that might have been trapped at the surface. EPPGE was modified by drop-dry method. Different...

  12. A Double-Blind Randomized Trial Comparing Implants with Laser-Microtextured and Machined Collar Surfaces: Microbiologic and Clinical Results.

    Science.gov (United States)

    Guarnieri, Renzo; Rappelli, Giorgio; Piemontese, Matteo; Procaccini, Maurizio; Quaranta, Alessandro

    2016-01-01

    The purpose of this study was to compare the clinical outcome of and determine the differences in periodonto-pathogenic microbiota around two types of implant collar surfaces: laser-microtextured (test) vs machined (control). Seventeen patients (11 periodontally healthy, and 6 periodontally compromised) were selected to receive the two different implants, placed randomly, in two edentulous sites. Six months following the surgical placement of the dental implants, subgingival plaque samples were collected using paper points from the peri-implant sulcus and from the sulcus of an adjacent tooth. The presence of five putative periodontal pathogens, namely, Aggregatibacter actinomycetemcomitans, Porphyromonas gingivalis, Prevotella intermedia, Treponema denticola, and Tannerella forsythensis, was assessed using real-time polymerized chain reaction (RT-PCR). Peri-implant parameters and intraoral radiographs were recorded up to 1 year after abutment connection. In the main population, and in the periodontally compromised subgroup, the total number of periodontal pathogens around test implant sites was lower than control implant sites and adjacent tooth sites, with a statistically significant difference (P < .05). In periodontally healthy patients, the mean probing pocket depth for the test implant was 1.31 ± 0.51 mm, compared with 2.66 ± 0.83 mm for the control implant, while in periodontally compromised patients, it was 1.61 ± 0.58 mm for the test implant, compared with a mean value of 2.84 ± 1.0 mm for the control implant. Implants with a laser-microtextured collar surface are not more vulnerable to pathogenic microflora colonization than implants with a machined collar surface. In both of the subgroups of patients (periodontally healthy and periodontally compromised), implants with a laser-microtextured collar surface have a better clinical outcome at 1 year of loading, compared with implants with a machined collar surface.

  13. Osmium Atoms and Os2 Molecules Move Faster on Selenium-Doped Compared to Sulfur-Doped Boronic Graphenic Surfaces.

    Science.gov (United States)

    Barry, Nicolas P E; Pitto-Barry, Anaïs; Tran, Johanna; Spencer, Simon E F; Johansen, Adam M; Sanchez, Ana M; Dove, Andrew P; O'Reilly, Rachel K; Deeth, Robert J; Beanland, Richard; Sadler, Peter J

    2015-07-28

    We deposited Os atoms on S- and Se-doped boronic graphenic surfaces by electron bombardment of micelles containing 16e complexes [Os(p-cymene)(1,2-dicarba-closo-dodecarborane-1,2-diselenate/dithiolate)] encapsulated in a triblock copolymer. The surfaces were characterized by energy-dispersive X-ray (EDX) analysis and electron energy loss spectroscopy of energy filtered TEM (EFTEM). Os atoms moved ca. 26× faster on the B/Se surface compared to the B/S surface (233 ± 34 pm·s(-1) versus 8.9 ± 1.9 pm·s(-1)). Os atoms formed dimers with an average Os-Os distance of 0.284 ± 0.077 nm on the B/Se surface and 0.243 ± 0.059 nm on B/S, close to that in metallic Os. The Os2 molecules moved 0.83× and 0.65× more slowly than single Os atoms on B/S and B/Se surfaces, respectively, and again markedly faster (ca. 20×) on the B/Se surface (151 ± 45 pm·s(-1) versus 7.4 ± 2.8 pm·s(-1)). Os atom motion did not follow Brownian motion and appears to involve anchoring sites, probably S and Se atoms. The ability to control the atomic motion of metal atoms and molecules on surfaces has potential for exploitation in nanodevices of the future.

  14. Biomass-derived nitrogen-doped porous carbons with tailored hierarchical porosity and high specific surface area for high energy and power density supercapacitors

    Science.gov (United States)

    Sun, Junting; Niu, Jin; Liu, Mengyue; Ji, Jing; Dou, Meiling; Wang, Feng

    2018-01-01

    Porous carbon materials with hierarchical structures attract intense interest for the development of high-performance supercapacitors. Herein, we demonstrate a facile and efficient strategy to synthesize nitrogen-doped hierarchically porous carbons with tailored porous structure combined with high specific surface area (SSA), which involves a pre-carbonization and a subsequent carbonization combined with KOH activation of silkworm cocoon precursors. Through adjusting the mass ratio of the activator (KOH) to pre-carbonized precursor in the activation process, the hierarchically porous carbon prepared at the mass ratio of 2 (referred to as NHPC-2) possesses a high defect density and a high SSA of 3386 m2 g-1 as well as the relatively high volumetric proportion of mesopores and macropores (45.5%). As a result, the energy density and power density of the symmetric supercapacitor based on NHPC-2 electrode are as high as 34.41 Wh kg-1 and 31.25 kW kg-1 in organic-solvent electrolyte, and are further improved to 112.1 Wh kg-1 and 23.91 kW kg-1 in ionic-liquid electrolyte.

  15. Effect of molecular weight and density of ambient gas on shock wave in laser-induced surface nanostructuring

    International Nuclear Information System (INIS)

    Guo Liying; Wang Xinwei

    2009-01-01

    This paper presents the results of molecular dynamics studies about the shock wave during laser-induced surface nanostructuring. A quasi-three dimensional model is constructed to study systems consisting of over 2 million atoms. Detailed studies are carried out about the shock wave front and Mach number, evolution of plume and ambient gas interaction zone, and energy exchange between the ambient gas and plume. Under an ambience of lower pressure or lighter molecular mass, the plume affects a larger area while the strength of the shock wave front is weaker. With the same ambient pressure, the ablated material features the same kinetic energy at the late stage regardless of the molecular weight of the ambient gas. The same conclusion holds for the energy increase of the ambient gas as well. When the ambient pressure is reduced, more kinetic energy is carried out by the ablated material while less energy is transferred to the ambient gas. It is observed that heavier ambient gas could bounce back the ablated material to the target surface.

  16. Effect of Al_2O_3 Nanoparticles Additives on the Density, Saturated Vapor Pressure, Surface Tension and Viscosity of Isopropyl Alcohol

    Science.gov (United States)

    Zhelezny, Vitaly; Geller, Vladimir; Semenyuk, Yury; Nikulin, Artem; Lukianov, Nikolai; Lozovsky, Taras; Shymchuk, Mykola

    2018-03-01

    This paper presents results of an experimental study of the density, saturated vapor pressure, s