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Sample records for surface density compared

  1. Do measures matter? Comparing surface-density-derived and census-tract-derived measures of racial residential segregation

    Directory of Open Access Journals (Sweden)

    Waller Lance A

    2010-06-01

    Full Text Available Abstract Background Racial residential segregation is hypothesized to affect population health by systematically patterning health-relevant exposures and opportunities according to individuals' race or income. Growing interest into the association between residential segregation and health disparities demands more rigorous appraisal of commonly used measures of segregation. Most current studies rely on census tracts as approximations of the local residential environment when calculating segregation indices of either neighborhoods or metropolitan areas. Because census tracts are arbitrary in size and shape, reliance on this geographic scale limits understanding of place-health associations. More flexible, explicitly spatial derivations of traditional segregation indices have been proposed but have not been compared with tract-derived measures in the context of health disparities studies common to social epidemiology, health demography, or medical geography. We compared segregation measured with tract-derived as well as GIS surface-density-derived indices. Measures were compared by region and population size, and segregation measures were linked to birth record to estimate the difference in association between segregation and very preterm birth. Separate analyses focus on metropolitan segregation and on neighborhood segregation. Results Across 231 metropolitan areas, tract-derived and surface-density-derived segregation measures are highly correlated. However overall correlation obscures important differences by region and metropolitan size. In general the discrepancy between measure types is greatest for small metropolitan areas, declining with increasing population size. Discrepancies in measures are greatest in the South, and smallest in Western metropolitan areas. Choice of segregation index changed the magnitude of the measured association between segregation and very preterm birth. For example among black women, the risk ratio for very

  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. Method of measuring surface density

    International Nuclear Information System (INIS)

    Gregor, J.

    1982-01-01

    A method is described of measuring surface density or thickness, preferably of coating layers, using radiation emitted by a suitable radionuclide, e.g., 241 Am. The radiation impinges on the measured material, e.g., a copper foil and in dependence on its surface density or thickness part of the flux of impinging radiation is reflected and part penetrates through the material. The radiation which has penetrated through the material excites in a replaceable adjustable backing characteristic radiation of an energy close to that of the impinging radiation (within +-30 keV). Part of the flux of the characteristic radiation spreads back to the detector, penetrates through the material in which in dependence on surface density or thickness of the coating layer it is partly absorbed. The flux of the penetrated characteristic radiation impinging on the face of the detector is a function of surface density or thickness. Only that part of the energy is evaluated of the energy spectrum which corresponds to the energy of characteristic radiation. (B.S.)

  4. 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...

  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. Current Density and Plasma Displacement Near Perturbed Rational Surface

    International Nuclear Information System (INIS)

    Boozer, A.H.; Pomphrey, N.

    2010-01-01

    The current density in the vicinity of a rational surface of a force-free magnetic field subjected to an ideal perturbation is shown to be the sum of both a smooth and a delta-function distribution, which give comparable currents. The maximum perturbation to the smooth current density is comparable to a typical equilibrium current density and the width of the layer in which the current flows is shown to be proportional to the perturbation amplitude. In the standard linearized theory, the plasma displacement has an unphysical jump across the rational surface, but the full theory gives a continuous displacement.

  7. Photon density of states for deformed surfaces

    International Nuclear Information System (INIS)

    Emig, T

    2006-01-01

    A new approach to the Helmholtz spectrum for arbitrarily shaped boundaries and a rather general class of boundary conditions is introduced. We derive the boundary induced change of the density of states in terms of the free Green's function from which we obtain both perturbative and non-perturbative results for the Casimir interaction between deformed surfaces. As an example, we compute the lateral electrodynamic Casimir force between two corrugated surfaces over a wide parameter range. Universal behaviour, fixed only by the largest wavelength component of the surface shape, is identified at large surface separations. This complements known short distance expansions which are also reproduced

  8. DETERMINATION OF SURFACE CHARGE DENSITY OF α ...

    African Journals Online (AJOL)

    a

    The whole set up was interfaced with a computer for easy data acquisition. It was observed that ... parameters. KEY WORDS: Alumina, Surface charge density, Acid-base titration, Point of zero charge ... For instance, Al2(SO4)3 is used in water ...

  9. Exact analytical density profiles and surface tension

    Indian Academy of Sciences (India)

    journal of. May 2005 physics pp. 785–801. Classical charged fluids at equilibrium near ... is provided by the excess surface tension for an air–water interface, which is determined ... the potential drop created by the electric layer which appears as soon as the fluid has ...... radii, by symmetry, the charge density profile is flat,.

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

    KAUST Repository

    Naydenov, Borislav; Mantega, Mauro; Rungger, Ivan; Sanvito, Stefano; Boland, John J.

    2011-01-01

    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.

  11. 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.

  12. Improved density functional calculations for atoms, molecules and surfaces

    International Nuclear Information System (INIS)

    Fricke, B.; Anton, J.; Fritzsche, S.; Sarpe-Tudoran, C.

    2005-01-01

    The non-collinear and collinear descriptions within relativistic density functional theory is described. We present results of both non-collinear and collinear calculations for atoms, diatomic molecules, and some surface simulations. We find that the accuracy of our density functional calculations for the smaller systems is comparable to good quantum chemical calculations, and thus this method provides a sound basis for larger systems where no such comparison is possible. (author)

  13. 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...

  14. Wireless Sensor Node for Surface Seawater Density Measurements

    Directory of Open Access Journals (Sweden)

    Roberto Saletti

    2012-03-01

    Full Text Available An electronic meter to measure surface seawater density is presented. It is based on the measurement of the difference in displacements of a surface level probe and a weighted float, which according to Archimedes’ law depends on the density of the water. The displacements are simultaneously measured using a high-accuracy magnetostrictive sensor, to which a custom electronic board provides a wireless connection and power supply so that it can become part of a wireless sensor network. The electronics are designed so that different kinds of wireless networks can be used, by simply changing the wireless module and the relevant firmware of the microcontroller. Lastly, laboratory and at-sea tests are presented and discussed in order to highlight the functionality and the performance of a prototype of the wireless density meter node in a Bluetooth radio network. The experimental results show a good agreement of the values of the calculated density compared to reference hydrometer readings.

  15. Wireless sensor node for surface seawater density measurements.

    Science.gov (United States)

    Baronti, Federico; Fantechi, Gabriele; Roncella, Roberto; Saletti, Roberto

    2012-01-01

    An electronic meter to measure surface seawater density is presented. It is based on the measurement of the difference in displacements of a surface level probe and a weighted float, which according to Archimedes' law depends on the density of the water. The displacements are simultaneously measured using a high-accuracy magnetostrictive sensor, to which a custom electronic board provides a wireless connection and power supply so that it can become part of a wireless sensor network. The electronics are designed so that different kinds of wireless networks can be used, by simply changing the wireless module and the relevant firmware of the microcontroller. Lastly, laboratory and at-sea tests are presented and discussed in order to highlight the functionality and the performance of a prototype of the wireless density meter node in a Bluetooth radio network. The experimental results show a good agreement of the values of the calculated density compared to reference hydrometer readings.

  16. Comparative study of fixation density maps

    NARCIS (Netherlands)

    Engelke, U.; Liu, H.; Wang, Junle; Callet, Le P.; Heynderickx, I.E.J.; Zepernick, H.-J.; Maeder, A.

    2013-01-01

    Fixation density maps (FDM) created from eye tracking experiments are widely used in image processing applications. The FDM are assumed to be reliable ground truths of human visual attention and as such, one expects a high similarity between FDM created in different laboratories. So far, no studies

  17. Surface tension and density of Si-Ge melts

    Science.gov (United States)

    Ricci, Enrica; Amore, Stefano; Giuranno, Donatella; Novakovic, Rada; Tuissi, Ausonio; Sobczak, Natalia; Nowak, Rafal; Korpala, Bartłomiej; Bruzda, Grzegorz

    2014-06-01

    In this work, the surface tension and density of Si-Ge liquid alloys were determined by the pendant drop method. Over the range of measurements, both properties show a linear temperature dependence and a nonlinear concentration dependence. Indeed, the density decreases with increasing silicon content exhibiting positive deviation from ideality, while the surface tension increases and deviates negatively with respect to the ideal solution model. Taking into account the Si-Ge phase diagram, a simple lens type, the surface tension behavior of the Si-Ge liquid alloys was analyzed in the framework of the Quasi-Chemical Approximation for the Regular Solutions model. The new experimental results were compared with a few data available in the literature, obtained by the containerless method.

  18. 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.

  19. 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

  20. 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.

  1. A density gradient theory based method for surface tension calculations

    DEFF Research Database (Denmark)

    Liang, Xiaodong; Michelsen, Michael Locht; Kontogeorgis, Georgios

    2016-01-01

    The density gradient theory has been becoming a widely used framework for calculating surface tension, within which the same equation of state is used for the interface and bulk phases, because it is a theoretically sound, consistent and computationally affordable approach. Based on the observation...... that the optimal density path from the geometric mean density gradient theory passes the saddle point of the tangent plane distance to the bulk phases, we propose to estimate surface tension with an approximate density path profile that goes through this saddle point. The linear density gradient theory, which...... assumes linearly distributed densities between the two bulk phases, has also been investigated. Numerical problems do not occur with these density path profiles. These two approximation methods together with the full density gradient theory have been used to calculate the surface tension of various...

  2. Versatile Density Functionals for Computational Surface Science

    DEFF Research Database (Denmark)

    Wellendorff, Jess

    Density functional theory (DFT) emerged almost 50 years ago. Since then DFT has established itself as the central electronic structure methodology for simulating atomicscale systems from a few atoms to a few hundred atoms. This success of DFT is due to a very favorable accuracy-to-computational c......Density functional theory (DFT) emerged almost 50 years ago. Since then DFT has established itself as the central electronic structure methodology for simulating atomicscale systems from a few atoms to a few hundred atoms. This success of DFT is due to a very favorable accuracy...... 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...

  3. 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.

  4. Density functional theory of simple polymers in a slit pore. III. Surface tension

    International Nuclear Information System (INIS)

    Hooper, Justin B.; McCoy, John D.; Curro, John G.; Swol, Frank van

    2000-01-01

    In a previous study of tangent hard-site chains near a surface, the inhomogeneous density profiles were found through density functional theory. In the current study, the surface tensions of these systems are found from the results of the previous study through a thermodynamic integration. The calculated surface tensions are then compared to those found directly through computer simulation. Both the surface tension and surface excess for polymeric systems are shown to differ qualitatively from those of atomic systems, although certain similarities are seen at high densities. (c) 2000 American Institute of Physics

  5. A comparison of UV surface brightness and HI surface densities for spiral galaxies

    International Nuclear Information System (INIS)

    Federman, S.R.; Strom, C.

    1990-01-01

    Shaya and Federman (1987) suggested that the ambient ultraviolet flux at 1000 A permeating a spiral galaxy controls the neutral hydrogen (HI) surface density in the galaxy. They found that the atomic envelopes surrounding small molecular clouds, because of their great number, provide the major contribution to the HI surface density over the stellar disk. The increase in HI surface density with later Hubble types was ascribed to the stronger UV fields from more high-mass stars in later Hubble types. These hypotheses are based on the observations of nearby diffuse interstellar clouds, which show a sharp atomic-to-molecular transition (Savage et al. 1977), and on the theoretical framework introduced by Federman, Glassgold, and Kwan (1979). Atomic envelopes around interstellar clouds in the solar neighborhood arise when a steady state is reached between photodissociation of H2 and the formation of H2 on grains. The photodissociation process involves photons with wavelengths between 912 A and 1108 A. Shaya and Federman used H-alpha flux as an approximate measure for the far UV flux and made their comparisons based on averages over Hubble type. Here, researchers compare, on an individual basis, UV data obtained with space-borne and balloon-borne instruments for galaxies with measurements of HI surface density (Warmels 1988a, b). The comparisons substantiate the conclusion of Shaya and Federman that the far UV field controls the HI content of spiral galaxies

  6. Improving Frozen Precipitation Density Estimation in Land Surface Modeling

    Science.gov (United States)

    Sparrow, K.; Fall, G. M.

    2017-12-01

    The Office of Water Prediction (OWP) produces high-value water supply and flood risk planning information through the use of operational land surface modeling. Improvements in diagnosing frozen precipitation density will benefit the NWS's meteorological and hydrological services by refining estimates of a significant and vital input into land surface models. A current common practice for handling the density of snow accumulation in a land surface model is to use a standard 10:1 snow-to-liquid-equivalent ratio (SLR). Our research findings suggest the possibility of a more skillful approach for assessing the spatial variability of precipitation density. We developed a 30-year SLR climatology for the coterminous US from version 3.22 of the Daily Global Historical Climatology Network - Daily (GHCN-D) dataset. Our methods followed the approach described by Baxter (2005) to estimate mean climatological SLR values at GHCN-D sites in the US, Canada, and Mexico for the years 1986-2015. In addition to the Baxter criteria, the following refinements were made: tests were performed to eliminate SLR outliers and frequent reports of SLR = 10, a linear SLR vs. elevation trend was fitted to station SLR mean values to remove the elevation trend from the data, and detrended SLR residuals were interpolated using ordinary kriging with a spherical semivariogram model. The elevation values of each station were based on the GMTED 2010 digital elevation model and the elevation trend in the data was established via linear least squares approximation. The ordinary kriging procedure was used to interpolate the data into gridded climatological SLR estimates for each calendar month at a 0.125 degree resolution. To assess the skill of this climatology, we compared estimates from our SLR climatology with observations from the GHCN-D dataset to consider the potential use of this climatology as a first guess of frozen precipitation density in an operational land surface model. The difference in

  7. RZP 202 - a modular system for surface density measurement

    International Nuclear Information System (INIS)

    Severa, L.; Merinsky, J.

    The sensing element is an ionization chamber of the type that has maximum sensitivity to beta radiation of the used radionuclide ( 147 Pm, 85 Kr, 90 Sr- 90 Y) or to gamma radiation of radionuclide 241 Am. Collimation shields were developed for the said sources. Measurement of the ionization currents is made with an electrometer with a vibration capacitor. Invariable configuration is secured by a measuring arm. The modular units are of the CAMAC system design. The surface density meters measure deviations from the rated surface density. The scale for inputting surface density is linear. The configuration, functional continuity of the individual parts and the possibility of variant designs of surface density meters are described and the technical parameters of RZP 202 and its configuration and design are given

  8. 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.

  9. Molecular surface mesh generation by filtering electron density map.

    Science.gov (United States)

    Giard, Joachim; Macq, Benoît

    2010-01-01

    Bioinformatics applied to macromolecules are now widely spread and in continuous expansion. In this context, representing external molecular surface such as the Van der Waals Surface or the Solvent Excluded Surface can be useful for several applications. We propose a fast and parameterizable algorithm giving good visual quality meshes representing molecular surfaces. It is obtained by isosurfacing a filtered electron density map. The density map is the result of the maximum of Gaussian functions placed around atom centers. This map is filtered by an ideal low-pass filter applied on the Fourier Transform of the density map. Applying the marching cubes algorithm on the inverse transform provides a mesh representation of the molecular surface.

  10. Molecular Surface Mesh Generation by Filtering Electron Density Map

    Directory of Open Access Journals (Sweden)

    Joachim Giard

    2010-01-01

    Full Text Available Bioinformatics applied to macromolecules are now widely spread and in continuous expansion. In this context, representing external molecular surface such as the Van der Waals Surface or the Solvent Excluded Surface can be useful for several applications. We propose a fast and parameterizable algorithm giving good visual quality meshes representing molecular surfaces. It is obtained by isosurfacing a filtered electron density map. The density map is the result of the maximum of Gaussian functions placed around atom centers. This map is filtered by an ideal low-pass filter applied on the Fourier Transform of the density map. Applying the marching cubes algorithm on the inverse transform provides a mesh representation of the molecular surface.

  11. Tunneling spectroscopy on semiconductors with a low surface state density

    OpenAIRE

    Sommerhalter, Christof; Matthes, Thomas W.; Boneberg, Johannes; Leiderer, Paul; Lux-Steiner, Martha Christina

    1997-01-01

    A detailed study of tunneling spectroscopy concerning semiconductors with a low surface state density is presented. For this purpose, I V curves under dark conditions and under illumination were measured on the (0001) van der Waals surface of a p-type WS2 single crystal, which is known to be free of intrinsic surface states. The measurements are interpreted by an analytical one-dimensional metal-insulator-semiconductor model, which shows that the presence of the finite tunneling current has ...

  12. 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

  13. 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.

  14. 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.

  15. 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...

  16. 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)

  17. Surface Snow Density of East Antarctica Derived from In-Situ Observations

    Science.gov (United States)

    Tian, Y.; Zhang, S.; Du, W.; Chen, J.; Xie, H.; Tong, X.; Li, R.

    2018-04-01

    Models based on physical principles or semi-empirical parameterizations have used to compute the firn density, which is essential for the study of surface processes in the Antarctic ice sheet. However, parameterization of surface snow density is often challenged by the description of detailed local characterization. In this study we propose to generate a surface density map for East Antarctica from all the filed observations that are available. Considering that the observations are non-uniformly distributed around East Antarctica, obtained by different methods, and temporally inhomogeneous, the field observations are used to establish an initial density map with a grid size of 30 × 30 km2 in which the observations are averaged at a temporal scale of five years. We then construct an observation matrix with its columns as the map grids and rows as the temporal scale. If a site has an unknown density value for a period, we will set it to 0 in the matrix. In order to construct the main spatial and temple information of surface snow density matrix we adopt Empirical Orthogonal Function (EOF) method to decompose the observation matrix and only take first several lower-order modes, because these modes already contain most information of the observation matrix. However, there are a lot of zeros in the matrix and we solve it by using matrix completion algorithm, and then we derive the time series of surface snow density at each observation site. Finally, we can obtain the surface snow density by multiplying the modes interpolated by kriging with the corresponding amplitude of the modes. Comparative analysis have done between our surface snow density map and model results. The above details will be introduced in the paper.

  18. Low density lipoprotein sensor based on surface plasmon resonance

    International Nuclear Information System (INIS)

    Matharu, Zimple; Sumana, G.; Pandey, M.K.; Gupta, Vinay; Malhotra, B.D.

    2009-01-01

    Biotinylated heparin has been immobilized onto self-assembled monolayer of 4-aminothiophenol using avidin-biotin specific binding. The modified electrodes have been characterized using surface plasmon resonance technique (SPR), cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), atomic force microscopy (AFM) and contact angle (CA) measurements. The interaction of immobilized biotinylated heparin with low density lipoprotein (LDL) has been studied using surface plasmon resonance technique. The biotinylated heparin modified electrode can be used to detect LDL in the range of 20 to 100 mg/dl with the sensitivity of 513.3 m o /μM.

  19. Low density lipoprotein sensor based on surface plasmon resonance

    Energy Technology Data Exchange (ETDEWEB)

    Matharu, Zimple [Department of Science and Technology Centre on Biomolecular Electronics, National Physical Laboratory, Dr. K. S. Krishnan Marg, New Delhi-110012 (India); Department of Physics and Astrophysics, University of Delhi, New Delhi-110007 (India); Sumana, G.; Pandey, M.K. [Department of Science and Technology Centre on Biomolecular Electronics, National Physical Laboratory, Dr. K. S. Krishnan Marg, New Delhi-110012 (India); Gupta, Vinay [Department of Physics and Astrophysics, University of Delhi, New Delhi-110007 (India); Malhotra, B.D., E-mail: bansi.malhotra@gmail.co [Department of Science and Technology Centre on Biomolecular Electronics, National Physical Laboratory, Dr. K. S. Krishnan Marg, New Delhi-110012 (India)

    2009-11-30

    Biotinylated heparin has been immobilized onto self-assembled monolayer of 4-aminothiophenol using avidin-biotin specific binding. The modified electrodes have been characterized using surface plasmon resonance technique (SPR), cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), atomic force microscopy (AFM) and contact angle (CA) measurements. The interaction of immobilized biotinylated heparin with low density lipoprotein (LDL) has been studied using surface plasmon resonance technique. The biotinylated heparin modified electrode can be used to detect LDL in the range of 20 to 100 mg/dl with the sensitivity of 513.3 m{sup o}/{mu}M.

  20. 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).

  1. SURFACE SYMMETRY ENERGY OF NUCLEAR ENERGY DENSITY FUNCTIONALS

    Energy Technology Data Exchange (ETDEWEB)

    Nikolov, N; Schunck, N; Nazarewicz, W; Bender, M; Pei, J

    2010-12-20

    We study the bulk deformation properties of the Skyrme nuclear energy density functionals. Following simple arguments based on the leptodermous expansion and liquid drop model, we apply the nuclear density functional theory to assess the role of the surface symmetry energy in nuclei. To this end, we validate the commonly used functional parametrizations against the data on excitation energies of superdeformed band-heads in Hg and Pb isotopes, and fission isomers in actinide nuclei. After subtracting shell effects, the results of our self-consistent calculations are consistent with macroscopic arguments and indicate that experimental data on strongly deformed configurations in neutron-rich nuclei are essential for optimizing future nuclear energy density functionals. The resulting survey provides a useful benchmark for further theoretical improvements. Unlike in nuclei close to the stability valley, whose macroscopic deformability hangs on the balance of surface and Coulomb terms, the deformability of neutron-rich nuclei strongly depends on the surface-symmetry energy; hence, its proper determination is crucial for the stability of deformed phases of the neutron-rich matter and description of fission rates for r-process nucleosynthesis.

  2. Simulation of flame surface density and burning rate of a premixed turbulent flame using contour advection

    Energy Technology Data Exchange (ETDEWEB)

    Tang, B.H.Y.; Chan, C.K. [Department of Applied Mathematics, The Hong Kong Polytechnic University, Hung Hom, Kowloon (Hong Kong)

    2006-10-15

    In this paper, a 2-dimensional rod-stabilized V-shaped flame is simulated using contour advection with surgery as well as the random vortex method. Effects of turbulence on various quantities, such as flame brush thickness and flame surface density, are investigated. The flame surface density S is estimated using the Bray-Moss-Libby formulation, which involves the use of a mean orientation factor {sigma}{sub c}. As a comparison, values of S are also obtained using Shepherd's model, which employs the values of mean flame surface area and mean flame length. Local flame structure is characterized in terms of turbulent flame brush, orientation factor, and flame surface density. Profiles of S obtained using the two different models are compared and show that discrepancy is more evident with increasing turbulence intensity. (author)

  3. 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

    International Nuclear Information System (INIS)

    González-Lópezlira, Rosa A.; Pflamm-Altenburg, Jan; Kroupa, Pavel

    2013-01-01

    We analyze the relationship between maximum cluster mass and surface densities of total gas (Σ gas ), molecular gas (Σ H 2 ), neutral gas (Σ H I ), and star formation rate (Σ 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 3rd ∝Σ H I 0.4±0.2 , whereM 3rd is the median of the five most massive clusters. There is no correlation withΣ gas ,Σ H2 , orΣ SFR . For clusters younger than 10 Myr, M 3rd ∝Σ H I 0.6±0.1 and M 3rd ∝Σ gas 0.5±0.2 ; there is no correlation with either Σ H 2 orΣ 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 3rd ∝Σ gas 3.8±0.3 , M 3rd ∝Σ H 2 1.2±0.1 , and M 3rd ∝Σ SFR 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 traveled too far from their birth sites, the poor resolution of the radio data compared to the physical sizes of the clusters results in measuredΣ that are likely quite diluted compared to the actual densities relevant for the formation of the clusters.

  4. Experimental surface charge density of the Si (100)-2x1H surface

    DEFF Research Database (Denmark)

    Ciston, J.; Marks, L.D.; Feidenhans'l, R.

    2006-01-01

    We report a three-dimensional charge density refinement from x-ray diffraction intensities of the Si (100) 2x1H surface. By paying careful attention to parameterizing the bulk Si bonding, we are able to locate the hydrogen atoms at the surface, which could not be done previously. In addition, we...

  5. 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.

  6. 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

  7. Electron Density in Atmospheric Pressure Microwave Surface Wave Discharges

    International Nuclear Information System (INIS)

    Jasinski, M.; Zakrzewski, Z.; Mizeraczyk, J.

    2008-01-01

    In this paper, we present results of the spectroscopic measurements of the electron density in a microwave surface wave sustained discharges in Ar and Ne at atmospheric pressure. The discharge in the form of a plasma column was generated inside a quartz tube cooled with a dielectric liquid. The microwave power delivered to the discharge via rectangular waveguide was applied in the range of 200-1500 W. In all investigations presented in this paper, the gas flow rate was relatively low (0.5 l/min), so the plasma column was generated in the form of a single filament, and the lengths of the upstream and downstream plasma columns were almost the same. The electron density in the plasma columns was determined using the method based on the Stark broadening of H β spectral line, including plasma region inside the waveguide which was not investigated earlier

  8. K-correlation power spectral density and surface scatter model

    Science.gov (United States)

    Dittman, Michael G.

    2006-08-01

    The K-Correlation or ABC model for surface power spectral density (PSD) and BRDF has been around for years. Eugene Church and John Stover, in particular, have published descriptions of its use in describing smooth surfaces. The model has, however, remained underused in the optical analysis community partially due to the lack of a clear summary tailored toward that application. This paper provides the K-Correlation PSD normalized to σ(λ) and BRDF normalized to TIS(σ,λ) in a format intended to be used by stray light analysts. It is hoped that this paper will promote use of the model by analysts and its incorporation as a standard tool into stray light modeling software.

  9. A comparative study of density functional and density functional tight binding calculations of defects in graphene

    Energy Technology Data Exchange (ETDEWEB)

    Zobelli, Alberto [Laboratoire de Physique des Solides, Univ. Paris Sud, CNRS UMR, Orsay (France); Ivanovskaya, Viktoria; Wagner, Philipp; Yaya, Abu; Ewels, Chris P. [Institut des Materiaux Jean Rouxel (IMN), CNRS UMR, University of Nantes (France); Suarez-Martinez, Irene [Nanochemistry Research Institute, Curtin University of Technology, Perth, Western Australia (Australia)

    2012-02-15

    The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localized Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone-Wales defects in graphene, as well as various unfunctionalized and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone-Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene. DFTB-MD derived sputtering energy threshold map for a carbon atom in a graphene plane. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  10. 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

    ) are essentially lipid droplets surrounded by specific proteins, their main function being to transport cholesterol. Interfacial tension and surface pressure of these particles are of great interest because they are related to the shape and the stability of the droplets and to protein adsorption at the interface....... 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......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...

  11. 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...

  12. Stratified turbulent Bunsen flames : flame surface analysis and flame surface density modelling

    NARCIS (Netherlands)

    Ramaekers, W.J.S.; Oijen, van J.A.; Goey, de L.P.H.

    2012-01-01

    In this paper it is investigated whether the Flame Surface Density (FSD) model, developed for turbulent premixed combustion, is also applicable to stratified flames. Direct Numerical Simulations (DNS) of turbulent stratified Bunsen flames have been carried out, using the Flamelet Generated Manifold

  13. 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

  14. Pressure and surface tension of solid-liquid interface using Tara zona density functional theory

    International Nuclear Information System (INIS)

    Moradi, M.; Kavosh Tehrani, M.

    2001-01-01

    The weighted density functional theory proposed by Tara zona 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 research 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 pitted 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

  15. 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.

  16. 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.

  17. A Snow Density Dataset for Improving Surface Boundary Conditions in Greenland Ice Sheet Firn Modeling

    DEFF Research Database (Denmark)

    S. Fausto, Robert; E. Box, Jason; Vandecrux, Baptiste Robert Marcel

    2018-01-01

    The surface snow density of glaciers and ice sheets is of fundamental importance in converting volume to mass in both altimetry and surface mass balance studies, yet it is often poorly constrained. Site-specific surface snow densities are typically derived from empirical relations based...... on temperature and wind speed. These parameterizations commonly calculate the average density of the top meter of snow, thereby systematically overestimating snow density at the actual surface. Therefore, constraining surface snow density to the top 0.1 m can improve boundary conditions in high-resolution firn......-evolution modeling. We have compiled an extensive dataset of 200 point measurements of surface snow density from firn cores and snow pits on the Greenland ice sheet. We find that surface snow density within 0.1 m of the surface has an average value of 315 kg m−3 with a standard deviation of 44 kg m−3, and has...

  18. 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.

  19. Nitride surface passivation of GaAs nanowires: impact on surface state density.

    Science.gov (United States)

    Alekseev, Prokhor A; Dunaevskiy, Mikhail S; Ulin, Vladimir P; Lvova, Tatiana V; Filatov, Dmitriy O; Nezhdanov, Alexey V; Mashin, Aleksander I; Berkovits, Vladimir L

    2015-01-14

    Surface nitridation by hydrazine-sulfide solution, which is known to produce surface passivation of GaAs crystals, was applied to GaAs nanowires (NWs). We studied the effect of nitridation on conductivity and microphotoluminescence (μ-PL) of individual GaAs NWs using conductive atomic force microscopy (CAFM) and confocal luminescent microscopy (CLM), respectively. Nitridation is found to produce an essential increase in the NW conductivity and the μ-PL intensity as well evidence of surface passivation. Estimations show that the nitride passivation reduces the surface state density by a factor of 6, which is of the same order as that found for GaAs/AlGaAs nanowires. The effects of the nitride passivation are also stable under atmospheric ambient conditions for six months.

  20. Density functional calculation of electronic surface structure and Fe adsorption on ZnO (0001) and (000 anti 1)

    Energy Technology Data Exchange (ETDEWEB)

    Pal, Sougata; Jasper-Toennies, Torben; Hack, Michael; Pehlke, Eckhard [Institut fuer Theoretische Physik und Astrophysik, Universitaet Kiel (Germany)

    2011-07-01

    The structure and electronic properties of the ZnO(0001) and ZnO(000 anti 1) surfaces as studied by density functional calculations are presented. The stability of the surface has already been investigated by various groups. The electronic surface band structure, however, in particular the existence of surface states and the differences between experimental band dispersion for both terminations, still appears to pose open problems. To address these issues, we compare Kohn Sham band structures and electrostatic potentials close to the surface for the relaxed (1 x 1)-surface, (2 x 2) vacancy reconstructions, and surfaces with pits. In particular the effect of the bending of the electrostatic potential at the surface on the eigenstates is quantified. Comparing the adsorption energies of Fe atoms for various adsorption sites on ZnO(000 anti 1), the fcc hollow position turned out to be energetically favorable. The oxidation state of the Fe atom is derived from the projected density of states.

  1. Excitation of high density surface plasmon polariton vortex array

    Science.gov (United States)

    Kuo, Chun-Fu; Chu, Shu-Chun

    2018-06-01

    This study proposes a method to excite surface plasmon polariton (SPP) vortex array of high spatial density on metal/air interface. A doughnut vector beam was incident at four rectangularly arranged slits to excite SPP vortex array. The doughnut vector beam used in this study has the same field intensity distribution as the regular doughnut laser mode, TEM01* mode, but a different polarization distribution. The SPP vortex array is achieved through the matching of both polarization state and phase state of the incident doughnut vector beam with the four slits. The SPP field distribution excited in this study contains stable array-distributed time-varying optical vortices. Theoretical derivation, analytical calculation and numerical simulation were used to discuss the characteristics of the induced SPP vortex array. The period of the SPP vortex array induced by the proposed method had only half SPPs wavelength. In addition, the vortex number in an excited SPP vortex array can be increased by enlarging the structure.

  2. 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)

  3. A Snow Density Dataset for Improving Surface Boundary Conditions in Greenland Ice Sheet Firn Modeling

    Directory of Open Access Journals (Sweden)

    Robert S. Fausto

    2018-05-01

    Full Text Available The surface snow density of glaciers and ice sheets is of fundamental importance in converting volume to mass in both altimetry and surface mass balance studies, yet it is often poorly constrained. Site-specific surface snow densities are typically derived from empirical relations based on temperature and wind speed. These parameterizations commonly calculate the average density of the top meter of snow, thereby systematically overestimating snow density at the actual surface. Therefore, constraining surface snow density to the top 0.1 m can improve boundary conditions in high-resolution firn-evolution modeling. We have compiled an extensive dataset of 200 point measurements of surface snow density from firn cores and snow pits on the Greenland ice sheet. We find that surface snow density within 0.1 m of the surface has an average value of 315 kg m−3 with a standard deviation of 44 kg m−3, and has an insignificant annual air temperature dependency. We demonstrate that two widely-used surface snow density parameterizations dependent on temperature systematically overestimate surface snow density over the Greenland ice sheet by 17–19%, and that using a constant density of 315 kg m−3 may give superior results when applied in surface mass budget modeling.

  4. Comparative Measurement of Microcystins in Diverse Surface ...

    Science.gov (United States)

    The measurement of microcystins, cyanotoxins associated with cyanobacterial blooms which are increasingly prevalent in inland waters, is complicated by the diversity of congeners which have been observed in the environment. At present, more than 150 microcystin congeners have been identified, and this poses a significant challenge to analytical methods intended to assess human health risks in surface and drinking water systems. The most widely employed analytical method at present is the ADDA-ELISA technique which is potentially sensitive to all microcystins, but it is primarily intended as a semi-quantitative method, and questions have been raised regarding the potential for cross-reactivity and false positives. LC-MS/MS methods targeting specific congeners, such as US EPA Method 544, are intended for use as a secondary confirmation following a positive ELISA response, but these techniques can target only those congeners for which commercial standards are available. Accordingly, they are not suitable for ascertaining the safety of a given water sample, given the potential for omitting unknown microcystin congeners which might be present.An alternative approach involves oxidative transformation of microcystins to a common product, 2-methyl-3-methoxy-4-phenylbutyric acid, or MMPB. Measuring MMPB by LC-MS/MS can potentially provide a metric for the sum of all microcystin congeners present in a sample, subject to the efficiency and overall yield of conversion. The

  5. 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.

  6. MEASURING PROTOPLANETARY DISK GAS SURFACE DENSITY PROFILES WITH ALMA

    Energy Technology Data Exchange (ETDEWEB)

    Williams, Jonathan P.; McPartland, Conor, E-mail: jpw@ifa.hawaii.edu [Institute for Astronomy, University of Hawaii at Manoa, Honolulu, HI 96822 (United States)

    2016-10-10

    The gas and dust are spatially segregated in protoplanetary disks due to the vertical settling and radial drift of large grains. A fuller accounting of the mass content and distribution in disks therefore requires spectral line observations. We extend the modeling approach presented in Williams and Best to show that gas surface density profiles can be measured from high fidelity {sup 13}CO integrated intensity images. We demonstrate the methodology by fitting ALMA observations of the HD 163296 disk to determine a gas mass, M {sub gas} = 0.048 M {sub ⊙}, and accretion disk characteristic size R {sub c} = 213 au and gradient γ = 0.39. The same parameters match the C{sup 18}O 2–1 image and indicate an abundance ratio [{sup 12}CO]/[C{sup 18}O] of 700 independent of radius. To test how well this methodology can be applied to future line surveys of smaller, lower mass T Tauri disks, we create a large {sup 13}CO 2–1 image library and fit simulated data. For disks with gas masses 3–10 M {sub Jup} at 150 pc, ALMA observations with a resolution of 0.″2–0.″3 and integration times of ∼20 minutes allow reliable estimates of R {sub c} to within about 10 au and γ to within about 0.2. Economic gas imaging surveys are therefore feasible and offer the opportunity to open up a new dimension for studying disk structure and its evolution toward planet formation.

  7. SURFACE DENSITY EFFECTS IN QUENCHING: CAUSE OR EFFECT?

    Energy Technology Data Exchange (ETDEWEB)

    Lilly, Simon J.; Carollo, C. Marcella [Institute for Astronomy, Department of Physics, ETH Zurich, 8093 Zurich (Switzerland)

    2016-12-10

    There are very strong observed correlations between the specific star formation rates (sSFRs) of galaxies and their mean surface mass densities, Σ, as well as other aspects of their internal structure. These strong correlations have often been taken to argue that the internal structure of a galaxy must play a major physical role, directly or indirectly, in the control of star formation. In this paper we show by means of a very simple toy model that these correlations can arise naturally without any such physical role once the observed evolution of the size–mass relation for star-forming galaxies is taken into account. In particular, the model reproduces the sharp threshold in Σ between galaxies that are star-forming and those that are quenched and the evolution of this threshold with redshift. Similarly, it produces iso-quenched-fraction contours in the f {sub Q}( m , R {sub e}) plane that are almost exactly parallel to lines of constant Σ for centrals and shallower for satellites. It does so without any dependence on quenching on size or Σ and without invoking any differences between centrals and satellites, beyond the different mass dependences of their quenching laws. The toy model also reproduces several other observations, including the sSFR gradients within galaxies and the appearance of inside-out build-up of passive galaxies. Finally, it is shown that curvature in the main-sequence sSFR–mass relation can produce curvature in the apparent B / T ratios with mass. Our analysis therefore suggests that many of the strong correlations that are observed between galaxy structure and sSFR may well be a consequence of things unrelated to quenching and should not be taken as evidence of the physical processes that drive quenching.

  8. Local density approach to surfaces and adsorbed layers

    International Nuclear Information System (INIS)

    Wimmer, E.; Freeman, A.J.; Weinert, M.

    1986-01-01

    The authors show that the local density problem for the thin film geometry can be solved with high accuracy by employing the all-electron full-potential linearized augmented-plane-wave method. This is achieved by removing all shape approximations in the charge density and the potential and by using a highly flexible variational basis set. Also demonstrated is the fact that for a graphite monolayer, local density total energies give excellent descriptions of equilibrium geometries and discuss the overestimation of local-density cohesive energies due to an incomplete treatment of correlation effects in the free atom

  9. Characterization of the intrinsic density profiles for liquid surfaces

    International Nuclear Information System (INIS)

    Chacon, Enrique; Tarazona, Pedro

    2005-01-01

    This paper presents recent advances in the characterization of the intrinsic structures in computer simulations of liquid surfaces. The use of operational definitions for the intrinsic surface, associated with each molecular configuration of a liquid slab, gives direct access to the intrinsic profile and to the wavevector dependent surface tension. However, the characteristics of these functions depend on the definition used for the intrinsic surface. We discuss the pathologies associated with a local Gibbs dividing surface definition, and consider the alternative definition of a minimal area surface, going though a set of surface pivots, self-consistently chosen to represent the first liquid layer

  10. 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.

  11. 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.

  12. High Density Periodic Metal Nanopyramids for Surface Enhanced Raman Spectroscopy

    NARCIS (Netherlands)

    Jin, Mingliang

    2012-01-01

    The work presented in this thesis is focused on two areas. First, a new type of nanotextured noble-metal surface has been developed. The new nanotextured surface is demonstrated to enhance inelastic (Raman) scattering, called surface enhanced Raman scattering (SERS), from molecules adsorbed on the

  13. 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.

  14. Flamelet Surface Density and Burning Rate Integral in Premixed Combustion

    National Research Council Canada - National Science Library

    Gouldin, F

    1999-01-01

    We have developed, tested and applied in V-flames and a spark ignition engine a new experimental method, crossed-plane laser imaging, for measuring flamelet surface normals in premixed turbulent flames...

  15. 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.

  16. 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...

  17. Indian Ocean surface winds from NCMRWF analysis as compared

    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) ...

  18. Density functional study of NO adsorption on undefected and oxygen defective Au–BaO(1 0 0) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Añez, Rafael, E-mail: ranez@ivic.gob.ve [Laboratorio de Química Física y Catálisis Computacional, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apartado, 21827 Caracas (Venezuela, Bolivarian Republic of); Sierraalta, Aníbal; Bastardo, Anelisse [Laboratorio de Química Física y Catálisis Computacional, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apartado, 21827 Caracas (Venezuela, Bolivarian Republic of); Coll, David [Laboratorio de Físico Química Teórica de Materiales, Centro de Química, Instituto Venezolano de Investigaciones Científicas, Apartado, 21827 Caracas (Venezuela, Bolivarian Republic of); Garcia, Belkis [Instituto Universitario de Tecnología de Valencia IUTVAL, Valencia, Edo. Carabobo (Venezuela, Bolivarian Republic of)

    2014-07-01

    A periodic density functional approach has been used in order to explore the interaction of NO with undoped and Au doped BaO(1 0 0) surface. Due to oxygen vacancies increase the interaction between the doping metal and the surface, F{sub S} and F{sub S}{sup +} vacancies were studied and compared with the results obtained on the undefected doped BaO(1 0 0). Our results indicate that the high basicity of the BaO surface, besides the electron density changes produced by the oxygen vacancies, modify considerably how the Au atom interacts with the surface increasing the ionic character of the interaction. F{sub S} vacancy shows to be a promise center to activate de NO bond on the BaO(1 0 0) surface.

  19. Fasciculations and their F-response revisited: High-density surface EMG in ALS and benign fasciculations

    NARCIS (Netherlands)

    Kleine, B.U.; Boekestein, W.A.; Arts, I.M.; Zwarts, M.J.; Schelhaas, H.J.; Stegeman, D.F.

    2012-01-01

    Objective: To compare the prevalence of fasciculation potentials (FPs) with F-responses between patients with amyotrophic lateral sclerosis (ALS) and patients with benign fasciculations. Methods: In seven patients with ALS and seven patients with benign fasciculations, high-density surface EMG was

  20. Stratified turbulent Bunsen flames: flame surface analysis and flame surface density modelling

    Science.gov (United States)

    Ramaekers, W. J. S.; van Oijen, J. A.; de Goey, L. P. H.

    2012-12-01

    In this paper it is investigated whether the Flame Surface Density (FSD) model, developed for turbulent premixed combustion, is also applicable to stratified flames. Direct Numerical Simulations (DNS) of turbulent stratified Bunsen flames have been carried out, using the Flamelet Generated Manifold (FGM) reduction method for reaction kinetics. Before examining the suitability of the FSD model, flame surfaces are characterized in terms of thickness, curvature and stratification. All flames are in the Thin Reaction Zones regime, and the maximum equivalence ratio range covers 0.1⩽φ⩽1.3. For all flames, local flame thicknesses correspond very well to those observed in stretchless, steady premixed flamelets. Extracted curvature radii and mixing length scales are significantly larger than the flame thickness, implying that the stratified flames all burn in a premixed mode. The remaining challenge is accounting for the large variation in (subfilter) mass burning rate. In this contribution, the FSD model is proven to be applicable for Large Eddy Simulations (LES) of stratified flames for the equivalence ratio range 0.1⩽φ⩽1.3. Subfilter mass burning rate variations are taken into account by a subfilter Probability Density Function (PDF) for the mixture fraction, on which the mass burning rate directly depends. A priori analysis point out that for small stratifications (0.4⩽φ⩽1.0), the replacement of the subfilter PDF (obtained from DNS data) by the corresponding Dirac function is appropriate. Integration of the Dirac function with the mass burning rate m=m(φ), can then adequately model the filtered mass burning rate obtained from filtered DNS data. For a larger stratification (0.1⩽φ⩽1.3), and filter widths up to ten flame thicknesses, a β-function for the subfilter PDF yields substantially better predictions than a Dirac function. Finally, inclusion of a simple algebraic model for the FSD resulted only in small additional deviations from DNS data

  1. Numerical Calculation of Distribution of Induced Carge Density on Planar Confined Surfaces

    International Nuclear Information System (INIS)

    Bolotov, V.; Druzhchenko, R.; Karazin, V.; Lominadze, J.; Kharadze, F.

    2007-01-01

    The calculation method of distribution of induced charge density on planar surfaces, including fractal structures of Sierpinski carpet type, is propesed. The calculation scheme is based on the fact that simply connected conducting surface of arbitrary geometry is an equipotential surface. (author)

  2. Surface tension and density of fusible metal melt with sulphur and selenium

    International Nuclear Information System (INIS)

    Najdich, Yu.V.; Krasovskij, Yu.P.; Chuvashov, Yu.N.

    1990-01-01

    Surface tension and density at 970 K have been determined for melts of Ga, In, Sn and Pb with S and Se. High surface activity of chalcogens in the melts has been found. A maximal adsorption of the active components and their ultimate surface activity that correlate with thermodinamical strength of the corresponding sulfides and selenides have been calculated

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

    International Nuclear Information System (INIS)

    Yuan, Junhui; Xie, Qingxing; Yu, Niannian; Wang, Jiafu

    2017-01-01

    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.

  4. Probing Surface-Adlayer Conjugation on Organic-Modified Si(111) Surfaces with Microscopy, Scattering, Spectroscopy, and Density Functional Theory

    International Nuclear Information System (INIS)

    Kellar, Joshua A.; Lin, Jui-Ching; Kim, Jun-Hyun; Yoder, Nathan L.; Bevan, Kirk H.; Stokes, Grace Y.; Geiger, Franz M.; Nguyen, SonBinh T.; Bedzyk, Michael J.; Hersam, Mark C.

    2009-01-01

    Highly conjugated molecules bound to silicon are promising candidates for organosilicon electronic devices and sensors. In this study, 1-bromo-4-ethynylbenzene was synthesized and reacted with a hydrogen-passivated Si(111) surface via ultraviolet irradiation. Through an array of characterization and modeling tools, the binding configuration and morphology of the reacted molecule were thoroughly analyzed. Atomic force microscopy confirmed an atomically flat surface morphology following reaction, while X-ray photoelectron spectroscopy verified reaction to the surface via the terminal alkyne moiety. In addition, synchrotron X-ray characterization, including X-ray reflectivity, X-ray fluorescence, and X-ray standing wave measurements, enabled sub-angstrom determination of the position of the bromine atom with respect to the silicon lattice. This structural characterization was quantitatively compared with density functional theory (DFT) calculations, thus enabling the π-conjugation of the terminal carbon atoms to be deduced. The X-ray and DFT results were additionally corroborated with the vibrational spectrum of the organic adlayer, which was measured with sum frequency generation. Overall, these results illustrate that the terminal carbon atoms in 1-bromo-4-ethynylbenzene adlayers on Si(111) retain π-conjugation, thus revealing alkyne molecules as promising candidates for organosilicon electronics and sensing.

  5. Scanning tunnelling microscope imaging of nanoscale electron density gradients on the surface of GaAs

    International Nuclear Information System (INIS)

    Hamilton, B; Jacobs, J; Missous, M

    2003-01-01

    This paper is concerned with the scanning tunnelling microscope tunnelling conditions needed to produce constant current images dominated either by surface topology or by electronic effects. A model experimental structure was produced by cleaving a GaAs multiδ-doped layer in UHV and so projecting a spatially varying electron gas density onto the (110) surface. This cross sectional electron density varies on a nanometre scale in the [100] growth direction. The electronic structure and tunnelling properties of this system were modelled, and the tunnelling conditions favouring sensitivity to the surface electron gas density determined

  6. 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 modele...... resonance and the lowering of the resonance energy due to an image charge effect. Finally we apply the TDDFT procedure to only consider the decay of molecular excitations and find that it agrees quite well with the width of the projected density of Kohn-Sham states....

  7. 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

  8. 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)

  9. The influence of land surface parameters on energy flux densities derived from remote sensing data

    Energy Technology Data Exchange (ETDEWEB)

    Tittebrand, A.; Schwiebus, A. [Inst. for Hydrology und Meteorology, TU Dresden (Germany); Berger, F.H. [Observatory Lindenberg, German Weather Service, Lindenberg (Germany)

    2005-04-01

    Knowledge of the vegetation properties surface reflectance, normalised difference vegetation index (NDVI) and leaf area index (LAI) are essential for the determination of the heat and water fluxes between terrestrial ecosystems and the atmosphere. Remote sensing data can be used to derive spatial estimates of the required surface properties. The determination of land surface parameters and their influence on radiant and energy flux densities is investigated with data of different remote sensing systems. Sensitivity studies show the importance of correctly derived land surface properties to estimate the key quantity of the hydrological cycle, the evapotranspiration (L.E), most exactly. In addition to variable parameters like LAI or NDVI there are also parameters which are can not be inferred from satellite data but needed for the Penman-Monteith approach. Fixed values are assumed for these variables because they have little influence on L.E. Data of Landsat-7 ETM+ and NOAA-16 AVHRR are used to show results in different spatial resolution. The satellite derived results are compared with ground truth data provided by the Observatory Lindenberg of the German Weather Service. (orig.)

  10. Influence of surface conditions in nucleate boiling--the concept of bubble flux density

    International Nuclear Information System (INIS)

    Shoukri, M.; Judd, R.L.

    1978-01-01

    A study of the influence of surface conditions in nucleate pool boiling is presented. The surface conditions are represented by the number and distribution of the active nucleation sites as well as the size and size distribution of the cavities that constitute the nucleation sites. The heat transfer rate during nucleate boiling is shown to be influenced by the surface condition through its effect on the number and distribution of the active nucleation sites as well as the frequency of bubble departure from each of these different size cavities. The concept of bubble flux density, which is a function of both the active site density and frequency of bubble departure, is introduced. A method of evaluating the bubble flux density is proposed and a uniform correlation between the boiling heat flux and the bubble flux density is found to exist for a particular solid-liquid combination irrespective of the surface finish within the region of isolated bubbles

  11. 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)

  12. Understanding the Effect of Atmospheric Density on the Cosmic Ray Flux Variations at the Earth Surface

    OpenAIRE

    Dayananda, Mathes; Zhang, Xiaohang; Butler, Carola; He, Xiaochun

    2013-01-01

    We report in this letter for the first time the numerical simulations of muon and neutron flux variations at the surface of the earth with varying air densities in the troposphere and stratosphere. The simulated neutron and muon flux variations are in very good agreement with the measured neutron flux variation in Oulu and the muon flux variation in Atlanta. We conclude from this study that the stratosphere air density variation dominates the effects on the muon flux changes while the density...

  13. 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

  14. Effect of current density on the anodic behaviour of zircaloy-4 and niobium: a comparative study

    International Nuclear Information System (INIS)

    Raghunath Reddy, G.; Lavanya, A.; Ch Anjaneyulu

    2004-01-01

    The kinetics of anodic oxidation of zircaloy-4 and niobium have been studied at current densities ranging from 2 to 14 mA.cm -2 at room temperature in order to investigate the dependence of ionic current density on the field across the oxide film. Thickness of the anodic films were estimated from capacitance data. The formation rate, current efficiency and differential field were found to increase with increase in the ionic current density for both zircaloy-4 and niobium. Plots of the logarithm of formation rate vs. logarithm of the current density are fairly linear. From linear plots of logarithm of ionic current density vs. differential field, and applying the Cabrera-Mott theory, the half-jump distance and the height of the energy barrier are deduced and compared. (author)

  15. Influence of additive laser manufacturing parameters on surface using density of partially melted particles

    Science.gov (United States)

    Rosa, Benoit; Brient, Antoine; Samper, Serge; Hascoët, Jean-Yves

    2016-12-01

    Mastering the additive laser manufacturing surface is a real challenge and would allow functional surfaces to be obtained without finishing. Direct Metal Deposition (DMD) surfaces are composed by directional and chaotic textures that are directly linked to the process principles. The aim of this work is to obtain surface topographies by mastering the operating process parameters. Based on experimental investigation, the influence of operating parameters on the surface finish has been modeled. Topography parameters and multi-scale analysis have been used in order to characterize the DMD obtained surfaces. This study also proposes a methodology to characterize DMD chaotic texture through topography filtering and 3D image treatment. In parallel, a new parameter is proposed: density of particles (D p). Finally, this study proposes a regression modeling between process parameters and density of particles parameter.

  16. The effects of temperature and alkyl chain length on the density and surface tension of the imidazolium-based geminal dicationic ionic liquids

    International Nuclear Information System (INIS)

    Moosavi, Majid; Khashei, Fatemeh; Sharifi, Ali; Mirzaei, Mojtaba

    2017-01-01

    Highlights: • Surface tension and density of three GDILs were measured at different temperatures. • Surface entropy and surface enthalpy indicate the surface ordering in these GDILs. • Parachors and critical temperatures of these systems were estimated. • Results of GDILs were compared with the results of corresponding traditional MILs. • Relations between surface tension, density and viscosity of GDILs were demonstrated. - Abstract: Surface tensions and densities of three imidazolium-based geminal dicationic ionic liquids (GDILs) with the bis(trifluoromethylsulfonyl)imide, [NTf 2 ] − , as a common anion, have been measured at ambient pressure at different temperatures in the range from 296.00 to 353.15 K. The surface thermodynamic functions such as surface entropy and surface enthalpy were derived from the temperature dependence of surface tension which indicated the surface ordering in these GDILs. As well as the parachor, the critical temperatures of these systems have been estimated using the Guggenheim and Eotvos correlations. In each case, the results of GDILs have been compared with the results of corresponding traditional monocationic ILs (MILs). Also, the relations between the surface tension and density and also surface tension and viscosity data have been demonstrated and discussed.

  17. 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

  18. 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.

  19. 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.

  20. 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.

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

    International Nuclear Information System (INIS)

    Park, Won Kyl; Choi, Eui Hwan; Kim, Jae Duk

    1999-01-01

    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 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.

  2. Review of Global Ocean Intermediate Water Masses: 1.Part A,the Neutral Density Surface (the 'McDougall Surface') as a Study Frame for Water-Mass Analysis

    Institute of Scientific and Technical Information of China (English)

    Yuzhu You

    2006-01-01

    This review article commences with a comprehensive historical review of the evolution and application of various density surfaces in atmospheric and oceanic studies.The background provides a basis for the birth of the neutral density idea.Attention is paid to the development of the neutral density surface concept from the nonlinearity of the equation of state of seawater.The definition and properties of neutral density surface are described in detail as developed from the equations of state of seawater and the buoyancy frequency when the squared buoyancy frequency N2 is zero, a neutral state of stability.In order to apply the neutral density surface to intermediate water-mass analysis, this review also describes in detail its practical oceanographic application.The mapping technique is focused for the first time on applying regularly gridded data in this review.It is reviewed how a backbone and ribs framework was designed to flesh out from a reference cast and first mapped the global neutral surfaces in the world's oceans.Several mapped neutral density surfaces are presented as examples for each world ocean.The water-mass property is analyzed in each ocean at mid-depth.The characteristics of neutral density surfaces are compared with those of potential density surfaces.

  3. 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.

  4. Comparative study of the electron density profiles in the compact torus plasma merging experiments

    International Nuclear Information System (INIS)

    Hayashiya, Hitoshi; Asaka, Takeo; Katsurai, Makoto

    2003-01-01

    Following two previous papers on the comparative studies of the electron density distributions for a single compact torus (CT) and a spherical tokamak (ST), and for the a single ST and a merged ST, a comparative study on the dynamics of the electron density profile and after the CT and ST plasma merging process was performed. The sharpness of the peak in the electron density profile around the mid-plane just after the merging of CT with a low safety factor (q value) such as RFP or spheromak is found to be related to the speed of the magnetic axis during the plasma merging process. It is also found that the electron density gradient near the plasma edge in a high q ST is larger than that of a low q CT. High q ST is found to be provided with the magnetic structure which is able to sustain a large thermal pressure by a strong j x B force. Despite these differences in the electron density profile between CT and ST during merging, the confinement characteristics evaluated from the number of electrons confined within the magnetic separatrix after the completion of the merging is almost similar between in the merging CT and in the merging ST. For all configurations, the electron density profiles after the completion of the merging are analogous to those of the corresponding single configuration produced without the merging process. (author)

  5. 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)

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

    DEFF Research Database (Denmark)

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

    1994-01-01

    of a spherically symmetrized charge density, while the Coulomb and exchange-correlation contributions are calculated by means of the complete, nonspherically symmetric charge density within nonoverlapping, space-filling Wigner-Seitz cells. The functional is used to assess the convergence and the accuracy......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 means...... of the linear-muffin-tin-orbitals (LMTO) method and the ASA in surface calculations. We find that the full charge-density functional improves the agreement with recent full-potential LMTO calculations to a level where the average deviation in surface energy over the 4d series is down to 10%....

  7. 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

  8. Influence of particle flux density and temperature on surface modifications of tungsten and deuterium retention

    Energy Technology Data Exchange (ETDEWEB)

    Buzi, Luxherta, E-mail: l.buzi@fz-juelich.de [Ghent University, Department of Applied Physics, Sint-Pietersnieuwstraat 41, B-9000 Ghent (Belgium); FOM Institute DIFFER-Dutch Institute for Fundamental Energy Research, Edisonbaan 14, 3439 MN, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Institut für Energie und Klimaforschung – Plasmaphysik, Forschungszentrum Jülich GmbH, Leo-Brandt-Straße, 52425 Jülich (Germany); Université de Lorraine, Institut Jean Lamour, CNRS UMR 7198, Bvd. des Aiguillettes, F-54506 Vandoeuvre (France); Temmerman, Greg De [FOM Institute DIFFER-Dutch Institute for Fundamental Energy Research, Edisonbaan 14, 3439 MN, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Unterberg, Bernhard; Reinhart, Michael; Litnovsky, Andrey; Philipps, Volker [Institut für Energie und Klimaforschung – Plasmaphysik, Forschungszentrum Jülich GmbH, Leo-Brandt-Straße, 52425 Jülich (Germany); Oost, Guido Van [Ghent University, Department of Applied Physics, Sint-Pietersnieuwstraat 41, B-9000 Ghent (Belgium); Möller, Sören [Institut für Energie und Klimaforschung – Plasmaphysik, Forschungszentrum Jülich GmbH, Leo-Brandt-Straße, 52425 Jülich (Germany)

    2014-12-15

    Systematic study of deuterium irradiation effects on tungsten was done under ITER – relevant high particle flux density, scanning a broad surface temperature range. Polycrystalline ITER – like grade tungsten samples were exposed in linear plasma devices to two different ranges of deuterium ion flux densities (high: 3.5–7 · 10{sup 23} D{sup +}/m{sup 2} s and low: 9 · 10{sup 21} D{sup +}/m{sup 2} s). Particle fluence and ion energy, respectively 10{sup 26} D{sup +}/m{sup 2} and ∼38 eV were kept constant in all cases. The experiments were performed at three different surface temperatures 530 K, 630 K and 870 K. Experimental results concerning the deuterium retention and surface modifications of low flux exposure confirmed previous investigations. At temperatures 530 K and 630 K, deuterium retention was higher at lower flux density due to the longer exposure time (steady state plasma operation) and a consequently deeper diffusion range. At 870 K, deuterium retention was found to be higher at high flux density according to the thermal desorption spectroscopy (TDS) measurements. While blisters were completely absent at low flux density, small blisters of about 40–50 nm were formed at high flux density exposure. At the given conditions, a relation between deuterium retention and blister formation has been found which has to be considered in addition to deuterium trapping in defects populated by diffusion.

  9. Influence of particle flux density and temperature on surface modifications of tungsten and deuterium retention

    International Nuclear Information System (INIS)

    Buzi, Luxherta; Temmerman, Greg De; Unterberg, Bernhard; Reinhart, Michael; Litnovsky, Andrey; Philipps, Volker; Oost, Guido Van; Möller, Sören

    2014-01-01

    Systematic study of deuterium irradiation effects on tungsten was done under ITER – relevant high particle flux density, scanning a broad surface temperature range. Polycrystalline ITER – like grade tungsten samples were exposed in linear plasma devices to two different ranges of deuterium ion flux densities (high: 3.5–7 · 10 23 D + /m 2 s and low: 9 · 10 21 D + /m 2 s). Particle fluence and ion energy, respectively 10 26 D + /m 2 and ∼38 eV were kept constant in all cases. The experiments were performed at three different surface temperatures 530 K, 630 K and 870 K. Experimental results concerning the deuterium retention and surface modifications of low flux exposure confirmed previous investigations. At temperatures 530 K and 630 K, deuterium retention was higher at lower flux density due to the longer exposure time (steady state plasma operation) and a consequently deeper diffusion range. At 870 K, deuterium retention was found to be higher at high flux density according to the thermal desorption spectroscopy (TDS) measurements. While blisters were completely absent at low flux density, small blisters of about 40–50 nm were formed at high flux density exposure. At the given conditions, a relation between deuterium retention and blister formation has been found which has to be considered in addition to deuterium trapping in defects populated by diffusion

  10. Surface radiant flux densities inferred from LAC and GAC AVHRR data

    Science.gov (United States)

    Berger, F.; Klaes, D.

    To infer surface radiant flux densities from current (NOAA-AVHRR, ERS-1/2 ATSR) and future meteorological (Envisat AATSR, MSG, METOP) satellite data, the complex, modular analysis scheme SESAT (Strahlungs- und Energieflüsse aus Satellitendaten) could be developed (Berger, 2001). This scheme allows the determination of cloud types, optical and microphysical cloud properties as well as surface and TOA radiant flux densities. After testing of SESAT in Central Europe and the Baltic Sea catchment (more than 400scenes U including a detailed validation with various surface measurements) it could be applied to a large number of NOAA-16 AVHRR overpasses covering the globe.For the analysis, two different spatial resolutions U local area coverage (LAC) andwere considered. Therefore, all inferred results, like global area coverage (GAC) U cloud cover, cloud properties and radiant properties, could be intercompared. Specific emphasis could be made to the surface radiant flux densities (all radiative balance compoments), where results for different regions, like Southern America, Southern Africa, Northern America, Europe, and Indonesia, will be presented. Applying SESAT, energy flux densities, like latent and sensible heat flux densities could also be determined additionally. A statistical analysis of all results including a detailed discussion for the two spatial resolutions will close this study.

  11. 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)

  12. X-Ray Fluorescence Determination of the Surface Density of Chromium Nanolayers

    Science.gov (United States)

    Mashin, N. I.; Chernjaeva, E. A.; Tumanova, A. N.; Ershov, A. A.

    2014-01-01

    An auxiliary system consisting of thin-film layers of chromium deposited on a polymer film substrate is used to construct calibration curves for the relative intensities of the K α lines of chromium on bulk substrates of different elements as functions of the chromium surface density in the reference samples. Correction coefficients are calculated to take into account the absorption of primary radiation from an x-ray tube and analytical lines of the constituent elements of the substrate. A method is developed for determining the surface density of thin films of chromium when test and calibration samples are deposited on substrates of different materials.

  13. 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.

  14. Comparing the Accuracy of Copula-Based Multivariate Density Forecasts in Selected Regions of Support

    NARCIS (Netherlands)

    C.G.H. Diks (Cees); V. Panchenko (Valentyn); O. Sokolinskiy (Oleg); D.J.C. van Dijk (Dick)

    2013-01-01

    textabstractThis paper develops a testing framework for comparing the predictive accuracy of copula-based multivariate density forecasts, focusing on a specific part of the joint distribution. The test is framed in the context of the Kullback-Leibler Information Criterion, but using (out-of-sample)

  15. Comparing the accuracy of copula-based multivariate density forecasts in selected regions of support

    NARCIS (Netherlands)

    Diks, C.; Panchenko, V.; Sokolinskiy, O.; van Dijk, D.

    2013-01-01

    This paper develops a testing framework for comparing the predictive accuracy of copula-based multivariate density forecasts, focusing on a specific part of the joint distribution. The test is framed in the context of the Kullback-Leibler Information Criterion, but using (out-of-sample) conditional

  16. 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.

  17. Density wave induced star formation: The optical surface brightness of galaxies

    International Nuclear Information System (INIS)

    Bash, F.N.

    1979-01-01

    A model for the galactic orbits of molecular clouds has been devised. The molecular clouds are assumed to be launched from the two-armed spiral-shock wave, to orbit in the Galaxy like ballistic particles with gravitational perturbations due to the density-wave spiral-potential, and each cloud is assumed to produce a cluster of stars. Each cloud radiates detectable 12 C 16 O (J=0→1) spectral line radiation from birth for 40 million years. Stars are seen in the cloud about 25 million years after birth, and the star cluster is assumed to continue in ballistic orbit around the Galaxy.The model has been tested by comparing its predicted velocity-longitude diagram for CO against that observed for the Galaxy and by comparing the model's predicted distribution of light in the UBV photometric bands against observed surface photometry for Sb and SC galaxies. The interpolation of the initial velocities in the model was corrected, and the model was examined to see whether preshock or postshock initial velocities better fit the observations. The model gives very good general agreement and reproduces many of the features observed in the CO velocity-longitude diagram

  18. Covalent assembly of poly(ethyleneimine) via layer-by-layer deposition for enhancing surface density of protein and bacteria attachment

    Energy Technology Data Exchange (ETDEWEB)

    Xia, Bing, E-mail: xiabing@njfu.edu.cn [Key Laboratory of Forest Genetics and Biotechnology (Ministry of Education of China), Nanjing Forestry University, Nanjing 210037 (China); Advanced Analysis and Testing Center, Nanjing Forestry University, Nanjing 210037 (China); Shi, Jisen; Dong, Chen; Zhang, Wenyi; Lu, Ye [Key Laboratory of Forest Genetics and Biotechnology (Ministry of Education of China), Nanjing Forestry University, Nanjing 210037 (China); Guo, Ping [Nanjing College of Information Technology, Nanjing 210023 (China)

    2014-02-15

    Covalently assembly of low molecular weight poly(ethyleneimine) was introduced to glass surfaces via glutaraldehyde crosslinking, with focus on its application on protein immobilization or bacteria attachment. Characterizations of Fourier transform infrared spectroscopy and ellipsometry measurement revealed a stepwise growth of poly(ethyleneimine) films by layer-by-layer deposition. After fluorescein isothiocyanate labelling, photoluminescence spectroscopy measurement indicated that the amount of surface accessible amine groups had been gradually enhanced with increasing poly(ethyleneimine) layers deposition. As compared with traditional aminosilanized surfaces, the surface density of amine groups was enhanced by ∼11 times after five layers grafting, which resulted in ∼9-time increasing of surface density of immobilized bovine serum albumin. Finally, these as-prepared PEI multi-films with excellent biocompatibility were adopted as culture substrates to improve Escherichia coli adherence, which showed that their surface density had been increased by ∼251 times.

  19. Surface Casimir densities and induced cosmological constant on parallel branes in AdS spacetime

    International Nuclear Information System (INIS)

    Saharian, Aram A.

    2004-01-01

    Vacuum expectation value of the surface energy-momentum tensor is evaluated for a massive scalar field with general curvature coupling parameter subject to Robin boundary conditions on two parallel branes located on (D+1)-dimensional anti-de Sitter bulk. The general case of different Robin coefficients on separate branes is considered. As a regularization procedure the generalized zeta function technique is used, in combination with contour integral representations. The surface energies on the branes are presented in the form of the sums of single brane and second brane-induced parts. For the geometry of a single brane both regions, on the left (L-region) and on the right (R-region), of the brane are considered. The surface densities for separate L- and R-regions contain pole and finite contributions. For an infinitely thin brane taking these regions together, in odd spatial dimensions the pole parts cancel and the total surface energy is finite. The parts in the surface densities generated by the presence of the second brane are finite for all nonzero values of the interbrane separation. It is shown that for large distances between the branes the induced surface densities give rise to an exponentially suppressed cosmological constant on the brane. In the Randall-Sundrum braneworld model, for the interbrane distances solving the hierarchy problem between the gravitational and electroweak mass scales, the cosmological constant generated on the visible brane is of the right order of magnitude with the value suggested by the cosmological observations

  20. Density functional studies: First principles and semiempirical calculations of clusters and surfaces

    International Nuclear Information System (INIS)

    Sinnott, S.B.

    1993-01-01

    In the research presented here, various theoretical electronic structure techniques are utilized to analyze widely different systems from silicon clusters to transition metal solids and surfaces. For the silicon clusters, first principles density functional methods are used to investigate Si N for N = 2-8. The goal is to understand the different types of bonding that can occur in such small clusters where the coordination of the atoms differs substantially from that of the stable bulk tetrahedral bonding. Such uncoordinated structures can provide a good test of more approximate theories that can be used eventually to model silicon surfaces, of obvious technological importance. For the transition metal systems, non-self-consistent electronic structure methods are used to provide an understanding of the driving force for surface relaxations. An in-depth analysis of the results is presented and the physical basis of surface relaxation within the theory is discussed. In addition, the limitations inherent in calculations of metal surface relaxation are addressed. Finally, in an effort to increase understanding of approximate methods, a novel non-self-consistent density functional electronic structure method is developed that is ∼1000 times faster computationally than more sophisticated methods. This new method is tested for a variety of systems including diatomics, mixed clusters, surfaces and bulk lattices. The strengths and weaknesses of the new theory are discussed in detail, leading to greater understanding of non-self-consistent density functional theories as a whole

  1. Surface effects on mean inner potentials studied using density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Pennington, Robert S., E-mail: robert.pennington@uni-ulm.de [Institute for Experimental Physics, Ulm University, Albert-Einstein-Allee 11, 89081 Ulm (Germany); Boothroyd, Chris B.; Dunin-Borkowski, Rafal E. [Ernst Ruska-Centre and Peter Grüneberg Institute, Forschungzentrum Jülich, 52425 Jülich (Germany)

    2015-12-15

    Quantitative materials characterization using electron holography frequently requires knowledge of the mean inner potential, but reported experimental mean inner potential measurements can vary widely. Using density functional theory, we have simulated the mean inner potential for materials with a range of different surface conditions and geometries. We use both “thin-film” and “nanowire” specimen geometries. We consider clean bulk-terminated surfaces with different facets and surface reconstructions using atom positions from both structural optimization and experimental data and we also consider surfaces both with and without adsorbates. We find that the mean inner potential is surface-dependent, with the strongest dependency on surface adsorbates. We discuss the outlook and perspective for future mean inner potential measurements. - Highlights: • Density functional theory (DFT) is used to simulate mean inner potentials (MIP). • Applications for MIP electron holography measurements are considered. • MIPs are found to be surface-dependent, for thin-film and nanowire geometries. • The DFT simulation precision is extensively tested for multiple materials. • Surface adsorbates can create a strong positive or negative effect.

  2. An analysis of the impact of native oxide, surface contamination and material density on total electron yield in the absence of surface charging effects

    Energy Technology Data Exchange (ETDEWEB)

    Iida, Susumu, E-mail: susumu.iida@toshiba.co.jp [EUVL Infrastructure Development Center, Inc., 16-1 Onogawa, Tsukuba-shi, Ibaraki-ken, 305-8569 (Japan); Ohya, Kaoru [Institute of Technology and Science, The University of Tokushima, 2-1 Minamijyousanjima-cho,Tokushima, 770-8506 (Japan); Hirano, Ryoichi; Watanabe, Hidehiro [EUVL Infrastructure Development Center, Inc., 16-1 Onogawa, Tsukuba-shi, Ibaraki-ken, 305-8569 (Japan)

    2016-10-30

    Highlights: • Total electron yields were assessed in the absence of any surface charging effect. • Experimental and simulation results showed a low native oxide energy barrier. • The yield enhancement effect of a native oxide layer was confirmed. • The yield enhancement effect of a thin surface contamination layer was confirmed. • Deviations in the material density from the theoretical values were evaluated. - Abstract: The effects of the presence of a native oxide film or surface contamination as well as variations in material density on the total electron yield (TEY) of Ru and B{sub 4}C were assessed in the absence of any surface charging effect. The experimental results were analyzed using semi-empirical Monte Carlo simulations and demonstrated that a native oxide film increased the TEY, and that this effect varied with film thickness. These phenomena were explained based on the effect of the backscattered electrons (BSEs) at the interface between Ru and RuO{sub 2}, as well as the lower potential barrier of RuO{sub 2}. Deviations in the material density from the theoretical values were attributed to the film deposition procedure based on fitting simulated TEY curves to experimental results. In the case of B{sub 4}C, the TEY was enhanced by the presence of a 0.8-nm-thick surface contamination film consisting of oxygenated hydrocarbons. The effect of the low potential barrier of the contamination film was found to be significant, as the density of the B{sub 4}C was much lower than that of the Ru. Comparing the simulation parameters generated in the present work with Joy’s database, it was found that the model and the input parameters used in the simulations were sufficiently accurate.

  3. 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

  4. A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8

    Directory of Open Access Journals (Sweden)

    Nicholas Capel

    2015-11-01

    Full Text Available We present a comparative dispersion-corrected Density Functional Theory (DFT and Density Functional Tight Binding (DFTB-D study of several phases of nitrogen, including the well-known alpha, beta, and gamma phases as well as recently discovered highly energetic phases: covalently bound cubic gauche (cg nitrogen and molecular (vdW-bound N8 crystals. Among several tested parametrizations of N–N interactions for DFTB, we identify only one that is suitable for modeling of all these phases. This work therefore establishes the applicability of DFTB-D to studies of phases, including highly metastable phases, of nitrogen, which will be of great use for modelling of dynamics of reactions involving these phases, which may not be practical with DFT due to large required space and time scales. We also derive a dispersion-corrected DFT (DFT-D setup (atom-centered basis parameters and Grimme dispersion parameters tuned for accurate description simultaneously of several nitrogen allotropes including covalently and vdW-bound crystals and including high-energy phases.

  5. 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

  6. 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.

  7. 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.

  8. Density, viscosity and surface tension of liquid phase Beckmann rearrangement mixtures

    NARCIS (Netherlands)

    Zuidhof, K.T.; Croon, de M.H.J.M.; Schouten, J.C.; Tinge, J.T.

    2015-01-01

    We have determined the density, dynamic viscosity, and surface tension of liquid phase Beckmann rearrangement mixtures, consisting of e-caprolactam and fuming oleum. These important properties have been measured in wide ranges of both temperature and molar ratios of acid and e-caprolactam, covering

  9. 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...

  10. Covalent Coupling of Nanoparticles with Low-Density Functional Ligands to Surfaces via Click Chemistry

    NARCIS (Netherlands)

    Rianasari, I.; de Jong, Machiel Pieter; Huskens, Jurriaan; van der Wiel, Wilfred Gerard

    2013-01-01

    We demonstrate the application of the 1,3-dipolar cycloaddition (“click‿ reaction) to couple gold nanoparticles (Au NPs) functionalized with low densities of functional ligands. The ligand coverage on the citrate-stabilized Au NPs was adjusted by the ligand:Au surface atom ratio, while maintaining

  11. Surface density mapping of natural tissue by a scanning haptic microscope (SHM).

    Science.gov (United States)

    Moriwaki, Takeshi; Oie, Tomonori; Takamizawa, Keiichi; Murayama, Yoshinobu; Fukuda, Toru; Omata, Sadao; Nakayama, Yasuhide

    2013-02-01

    To expand the performance capacity of the scanning haptic microscope (SHM) beyond surface mapping microscopy of elastic modulus or topography, surface density mapping of a natural tissue was performed by applying a measurement theory of SHM, in which a frequency change occurs upon contact of the sample surface with the SHM sensor - a microtactile sensor (MTS) that vibrates at a pre-determined constant oscillation frequency. This change was mainly stiffness-dependent at a low oscillation frequency and density-dependent at a high oscillation frequency. Two paragon examples with extremely different densities but similar macroscopic elastic moduli in the range of natural soft tissues were selected: one was agar hydrogels and the other silicon organogels with extremely low (less than 25 mg/cm(3)) and high densities (ca. 1300 mg/cm(3)), respectively. Measurements were performed in saline solution near the second-order resonance frequency, which led to the elastic modulus, and near the third-order resonance frequency. There was little difference in the frequency changes between the two resonance frequencies in agar gels. In contrast, in silicone gels, a large frequency change by MTS contact was observed near the third-order resonance frequency, indicating that the frequency change near the third-order resonance frequency reflected changes in both density and elastic modulus. Therefore, a density image of the canine aortic wall was subsequently obtained by subtracting the image observed near the second-order resonance frequency from that near the third-order resonance frequency. The elastin-rich region had a higher density than the collagen-rich region.

  12. 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

  13. 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.

  14. 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

  15. 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.

  16. Density and surface tension of melts of zirconium and hafnium fluorides with lithium fluoride

    International Nuclear Information System (INIS)

    Katyshev, S.F.; Artemov, V.V.; Desyatnik, V.N.

    1988-01-01

    A study was conducted to determine the temperature dependence of the density and surface tension of melts of LiF-ZrF 4 and LiF-HfF 4 . Density and surface tension were determined by the method of maximum pressure in an argon bubble. On the basis of experimental data over the entire concentration range the molar volumes and their relative deviations from the additive molar volumes were calculated for 1100 0 K. The positive deviations of the molar volumes from additivity in the LiF-HfF 4 system (22.45%) were greater than in the LiF-ZrF 4 system (15.75%). This indicated that the reaction with lithium fluoride is intensified with the switch to the hafnium fluoride. Results also demonstrated that the fluorides are surface-active components in the molten mixtures

  17. 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.

  18. Density Functional Theory Study of Leaching Performance of Different Acids on Pyrochlore (100) Surface

    Science.gov (United States)

    Yang, Xiuli; Fang, Qing; Ouyang, Hui

    2018-06-01

    Pyrochlore leaching using hydrofluoric, sulfuric, and hydrochloric acids has been studied via experimental methods for years, but the interactions between niobium atoms on the pyrochlore surface and different acids have not been investigated. In this work, first-principles calculations based on density functional theory were used to elucidate the leaching performance of these three acids from the viewpoint of geometrical and electronic structures. The calculation results indicate that sulfate, chloride, and fluoride anions influence the geometric structure of pyrochlore (100) to different extents, decreasing in the order: sulfate, fluoride, chloride. Orbitals of O1 and O2 atoms of sulfate hybridized with those of surface niobium atom. Fluorine orbitals hybridized with those of surface niobium atoms. However, no obvious overlap exists between any orbitals of chlorine and surface niobium, revealing that chlorine does not interact chemically with surface niobium atoms.

  19. A density functional theory study of the TMG adsorption on the GaN surface

    Energy Technology Data Exchange (ETDEWEB)

    Ptasinska, Maria; Soltys, Jakub; Piechota, Jacek [Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawinskiego 5a, 02-106 Warszawa (Poland); Krukowski, Stanislaw [Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawinskiego 5a, 02-106 Warszawa (Poland); Institute of High Pressure Physics, Polish Academy of Sciences, ul. Sokolowska 29/37, 01-142 Warsaw (Poland)

    2011-07-01

    TMG (trimetylogallium) and NH{sub 3} (ammonia) are widely used reactants in the metal organic chemical vapor deposition (MOCVD) technique used in the growth of the GaN thin films. We have recently examined theoretically, with the help of the density functional theory (DFT), TMG adsorption on the GaN(0001) surface in order to study formation of bonds between Ga and N. Dangling bonds on the GaN(0001) surface were saturated with the hydrogen atoms. The slab polarization, which is due to the dangling bonds present on the GaN(0001) surface, and energy of the system in the vicinity of TMG was computed for different distances between the surface atoms and TMG. We also studied TMG diffusion on the GaN surface. As a result, the energy path for diffusion from Top N to Hollow was obtained.

  20. Comparative researches concerning cleaning chosen construction materials surface layer using UV and IR laser radiation

    International Nuclear Information System (INIS)

    Napadlek, W.; Marczak, J.; Kubicki, J.; Szudrowicz, M.

    2002-01-01

    The paper presents comparative research studies of cleaning out of deposits and pollution disposals on different constructional materials like; steel, cast iron, aluminium, copper by using UV and IR laser radiation of wavelength λ =1.064 μm; λ = 0.532 μm; λ = 0.355 μm and λ = 0.266 μm and also impulse laser TEA CO 2 at radiation λ = 10.6 μm were used for the experiments. Achieved experimental results gave us basic information on parameters and conditions and application of each used radiation wavelength. Each kind of pollution and base material should be individually treated, selecting the length of wave and radiation energy density. Laser microtreatment allows for broad cleaning application of the surface of constructional materials as well as may be used in future during manufacturing processes as: preparation of surface for PVD technology, galvanotechnics, cleaning of the surface of machine parts etc. (author)

  1. Localization of endocardial ectopic activity by means of noninvasive endocardial surface current density reconstruction

    Energy Technology Data Exchange (ETDEWEB)

    Lai Dakun; Liu Chenguang; Eggen, Michael D; He Bin [Department of Biomedical Engineering, University of Minnesota, MN (United States); Iaizzo, Paul A, E-mail: binhe@umn.edu [Department of Surgery, University of Minnesota, MN (United States)

    2011-07-07

    Localization of the source of cardiac ectopic activity has direct clinical benefits for determining the location of the corresponding ectopic focus. In this study, a recently developed current-density (CD)-based localization approach was experimentally evaluated in noninvasively localizing the origin of the cardiac ectopic activity from body-surface potential maps (BSPMs) in a well-controlled experimental setting. The cardiac ectopic activities were induced in four well-controlled intact pigs by single-site pacing at various sites within the left ventricle (LV). In each pacing study, the origin of the induced ectopic activity was localized by reconstructing the CD distribution on the endocardial surface of the LV from the measured BSPMs and compared with the estimated single moving dipole (SMD) solution and precise pacing site (PS). Over the 60 analyzed beats corresponding to ten pacing sites (six for each), the mean and standard deviation of the distance between the locations of maximum CD value and the corresponding PSs were 16.9 mm and 4.6 mm, respectively. In comparison, the averaged distance between the SMD locations and the corresponding PSs was slightly larger (18.4 {+-} 3.4 mm). The obtained CD distribution of activated sources extending from the stimulus site also showed high consistency with the endocardial potential maps estimated by a minimally invasive endocardial mapping system. The present experimental results suggest that the CD method is able to locate the approximate site of the origin of a cardiac ectopic activity, and that the distribution of the CD can portray the propagation of early activation of an ectopic beat.

  2. Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals.

    Science.gov (United States)

    Nandi, Prithwish Kumar; Valsakumar, M C; Chandra, Sharat; Sahu, H K; Sundar, C S

    2010-09-01

    We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare the relative performance of local density approximation (LDA) and generalized gradient approximation (GGA) for predicting such physical properties for these metals. We also make a relative study between two different flavors of GGA exchange correlation functional, namely PW91 and PBE. These calculations show that there is a discrepancy between DFT calculations and experimental data. In order to understand this discrepancy in the calculation of vacancy formation energy, we introduce a correction for the surface intrinsic error corresponding to an exchange correlation functional using the scheme implemented by Mattsson et al (2006 Phys. Rev. B 73 195123) and compare the effectiveness of the correction scheme for Al and the 3d transition metals.

  3. Lowering the density of electronic defects on organic-functionalized Si(100) surfaces

    International Nuclear Information System (INIS)

    Peng, Weina; DeBenedetti, William J. I.; Kim, Seonjae; Chabal, Yves J.; Hines, Melissa A.

    2014-01-01

    The electrical quality of functionalized, oxide-free silicon surfaces is critical for chemical sensing, photovoltaics, and molecular electronics applications. In contrast to Si/SiO 2 interfaces, the density of interface states (D it ) cannot be reduced by high temperature annealing because organic layers decompose above 300 °C. While a reasonable D it is achieved on functionalized atomically flat Si(111) surfaces, it has been challenging to develop successful chemical treatments for the technologically relevant Si(100) surfaces. We demonstrate here that recent advances in the chemical preparation of quasi-atomically-flat, H-terminated Si(100) surfaces lead to a marked suppression of electronic states of functionalized surfaces. Using a non-invasive conductance-voltage method to study functionalized Si(100) surfaces with varying roughness, a D it as low as 2.5 × 10 11  cm −2 eV −1 is obtained for the quasi-atomically-flat surfaces, in contrast to >7 × 10 11  cm −2 eV −1 on atomically rough Si(100) surfaces. The interfacial quality of the organic/quasi-atomically-flat Si(100) interface is very close to that obtained on organic/atomically flat Si(111) surfaces, opening the door to applications previously thought to be restricted to Si(111)

  4. 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%

  5. 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)

  6. Comparative analysis of bone mineral density and incidence of osteoporosis in vegetarians and omnivores

    International Nuclear Information System (INIS)

    Chen Qingfu; Yang Shuyu; Yan Bing; Liu Changqin; Shi Xiulin; Zhang Hujie; Yu Yaxin; Wang Liying; Li Xuejun

    2010-01-01

    Objective: To study the changes of bone mineral density and incidence of osteoporosis in vegetarians. Methods: Dual energy X-ray absorptiometry was used to measure the bone mineral densities of spine, neck of femur and greater trochanter in 62 vegetarians (vegetarian group) and 60 normal age-matched men(control group). Results: Compared with control group, the bone mineral densities(tms · cm -2 ) of spine, neck of femur and greater trochanter in vegetarians were evidently decreased (0.752 ± 0.075 vs 1.014 ± 0.096, 0.697 ± 0.071 vs 1.003 ± 0.111, 0.713 ± 0.083 vs 1.011 ± 0.097, P<0.001) and the incidences of osteoporosis and osteopenia were increased (40.3% υs 13.3%, 19.3% υs 5.0%, P<0.001). Conclusion: Vegetarians have lower bone mineral density and higher incidences of osteoporosis and osteopenia than omnivores. (authors)

  7. 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

  8. 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

  9. 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

  10. 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.

  11. 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.

  12. Calculation of gamma-ray flux density above the Venus and Earth surfaces

    International Nuclear Information System (INIS)

    Surkov, Yu.A.; Manvelyan, O.S.

    1987-01-01

    Calculational results of dependence of flux density of nonscattered gamma-quanta on the height above the Venus and Earth planet surfaces are presented in the paper. Areas, where a certain part of gamma quanta is accumulated, are calaculted for each height. Spectra of scattered gamma quanta and their integral fluxes at different heights above the Venera planet surface are calculated. Effect of the atmosphere on gamma radiation recorded is considered. The results obtained allow to estimate optimal conditions for measuring gamma-fields above the Venus and Earth planet surfaces, to determine the area of the planet surface investigated. They are also necessary to determine the elementary composition of the rock according to the characteristic gamma radiation spectrum recorded

  13. Exploring the surface reactivity of 3d metal endofullerenes: a density-functional theory study.

    Science.gov (United States)

    Estrada-Salas, Rubén E; Valladares, Ariel A

    2009-09-24

    Changes in the preferential sites of electrophilic, nucleophilic, and radical attacks on the pristine C60 surface with endohedral doping using 3d transition metal atoms were studied via two useful reactivity indices, namely the Fukui functions and the molecular electrostatic potential. Both of these were calculated at the density functional BPW91 level of theory with the DNP basis set. Our results clearly show changes in the preferential reactivity sites on the fullerene surface when it is doped with Mn, Fe, Co, or Ni atoms, whereas there are no significant changes in the preferential reactivity sites on the C60 surface upon endohedral doping with Cu and Zn atoms. Electron affinities (EA), ionization potentials (IP), and HOMO-LUMO gaps (Eg) were also calculated to complete the study of the endofullerene's surface reactivity. These findings provide insight into endofullerene functionalization, an important issue in their application.

  14. Engineering the size and density of silicon agglomerates by controlling the initial surface carbonated contamination

    Energy Technology Data Exchange (ETDEWEB)

    Borowik, Ł., E-mail: Lukasz.Borowik@cea.fr [CEA, LETI, MINATEC Campus, 17 rue des Martyrs, 38054 Grenoble Cedex 9 (France); Chevalier, N.; Mariolle, D.; Martinez, E.; Bertin, F.; Chabli, A.; Barbé, J.-C. [CEA, LETI, MINATEC Campus, 17 rue des Martyrs, 38054 Grenoble Cedex 9 (France)

    2013-04-01

    Actually, thermally induced thin-films dewetting silicon in the silicon-on-insulator is a way to obtain silicon agglomerates with a size and a density fixed by the silicon film thickness. In this paper we report a new method to monitor both the size and the density of the Si agglomerates thanks to the deposition of a carbon-like layer. We show that using a 5-nm thick layer of silicon and additional ≤1-nm carbonated layer; we obtain agglomerates sizes ranging from 35 nm to 60 nm with respectively an agglomerate density ranging from 38 μm{sup −2} to 18 μm{sup −2}. Additionally, for the case of strained silicon films an alternative dewetting mechanism can be induced by monitoring the chemical composition of the sample surface.

  15. Surface flux density distribution characteristics of bulk high-Tc superconductor in external magnetic field

    International Nuclear Information System (INIS)

    Torii, S.; Yuasa, K.

    2004-01-01

    Various magnetic levitation systems using oxide superconductors are developed as strong pinning forces are obtained in melt-processed bulk. However, the trapped flux of superconductor is moved by flux creep and fluctuating magnetic field. Therefore, to examine the internal condition of superconductor, the authors measure the dynamic surface flux density distribution of YBCO bulk. Flux density measurement system has a structure with the air-core coil and the Hall sensors. Ten Hall sensors are arranged in series. The YBCO bulk, which has 25 mm diameter and 13 mm thickness, is field cooled by liquid nitrogen. After that, magnetic field is changed by the air-core coil. This paper describes about the measured results of flux density distribution of YBCO bulk in the various frequencies of air-core coils currents

  16. Surface flux density distribution characteristics of bulk high- Tc superconductor in external magnetic field

    Science.gov (United States)

    Torii, S.; Yuasa, K.

    2004-10-01

    Various magnetic levitation systems using oxide superconductors are developed as strong pinning forces are obtained in melt-processed bulk. However, the trapped flux of superconductor is moved by flux creep and fluctuating magnetic field. Therefore, to examine the internal condition of superconductor, the authors measure the dynamic surface flux density distribution of YBCO bulk. Flux density measurement system has a structure with the air-core coil and the Hall sensors. Ten Hall sensors are arranged in series. The YBCO bulk, which has 25 mm diameter and 13 mm thickness, is field cooled by liquid nitrogen. After that, magnetic field is changed by the air-core coil. This paper describes about the measured results of flux density distribution of YBCO bulk in the various frequencies of air-core coils currents.

  17. Surface density of spacetime degrees of freedom from equipartition law in theories of gravity

    International Nuclear Information System (INIS)

    Padmanabhan, T.

    2010-01-01

    I show that the principle of equipartition, applied to area elements of a surface ∂V which are in equilibrium at the local Davies-Unruh temperature, allows one to determine the surface number density of the microscopic spacetime degrees of freedom in any diffeomorphism invariant theory of gravity. The entropy associated with these degrees of freedom matches with the Wald entropy for the theory. This result also allows one to attribute an entropy density to the spacetime in a natural manner. The field equations of the theory can then be obtained by extremizing this entropy. Moreover, when the microscopic degrees of freedom are in local thermal equilibrium, the spacetime entropy of a bulk region resides on its boundary.

  18. 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.

  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...... sets validates the applicability of BEEF-vdW to studies in chemistry and condensed matter physics. Applications of the approximation and its Bayesian ensemble error estimate to two intricate surface science problems support this....

  20. Investigation of surface charge density on solid–liquid interfaces by modulating the electrical double layer

    International Nuclear Information System (INIS)

    Moon, Jong Kyun; Song, Myung Won; Pak, Hyuk Kyu

    2015-01-01

    A solid surface in contact with water or aqueous solution usually carries specific electric charges. These surface charges attract counter ions from the liquid side. Since the geometry of opposite charge distribution parallel to the solid–liquid interface is similar to that of a capacitor, it is called an electrical double layer capacitor (EDLC). Therefore, there is an electrical potential difference across an EDLC in equilibrium. When a liquid bridge is formed between two conducting plates, the system behaves as two serially connected EDLCs. In this work, we propose a new method for investigating the surface charge density on solid–liquid interfaces. By mechanically modulating the electrical double layers and simultaneously applying a dc bias voltage across the plates, an ac electric current can be generated. By measuring the voltage drop across a load resistor as a function of bias voltage, we can study the surface charge density on solid–liquid interfaces. Our experimental results agree very well with the simple equivalent electrical circuit model proposed here. Furthermore, using this method, one can determine the polarity of the adsorbed state on the solid surface depending on the material used. We expect this method to aid in the study of electrical phenomena on solid–liquid interfaces. (paper)

  1. Density functional study of a typical thiol tethered on a gold surface: ruptures under normal or parallel stretch

    International Nuclear Information System (INIS)

    Wang, Guan M; Sandberg, William C; Kenny, Steven D

    2006-01-01

    The mechanical and dynamical properties of a model Au(111)/thiol surface system were investigated by using localized atomic-type orbital density functional theory in the local density approximation. Relaxing the system gives a configuration where the sulfur atom forms covalent bonds to two adjacent gold atoms as the lowest energy structure. Investigations based on ab initio molecular dynamics simulations at 300, 350 and 370 K show that this tethering system is stable. The rupture behaviour between the thiol and the surface was studied by displacing the free end of the thiol. Calculated energy profiles show a process of multiple successive ruptures that account for experimental observations. The process features successive ruptures of the two Au-S bonds followed by the extraction of one S-bonded Au atom from the surface. The force required to rupture the thiol from the surface was found to be dependent on the direction in which the thiol was displaced, with values comparable with AFM measurements. These results aid the understanding of failure dynamics of Au(111)-thiol-tethered biosurfaces in microfluidic devices where fluidic shear and normal forces are of concern

  2. Modeled heating and surface erosion comparing motile (gas borne) and stationary (surface coating) inert particle additives

    International Nuclear Information System (INIS)

    Buckingham, A.C.; Siekhaus, W.J.

    1982-01-01

    The unsteady, non-similar, chemically reactive, turbulent boundary layer equations are modified for gas plus dispersed solid particle mixtures, for gas phase turbulent combustion reactions and for heterogeneous gas-solid surface erosive reactions. The exterior (ballistic core) edge boundary conditions for the solutions are modified to include dispersed particle influences on core propellant combustion-generated turbulence levels, combustion reactants and products, and reaction-induced, non-isentropic mixture states. The wall surface (in this study it is always steel) is considered either bare or coated with a fixed particle coating which is conceptually non-reactive, insulative, and non-ablative. Two families of solutions are compared. These correspond to: (1) consideration of gas-borne, free-slip, almost spontaneously mobile (motile) solid particle additives which influence the turbulent heat transfer at the uncoated steel surface and, in contrast, (2) consideration of particle-free, gas phase turbulent heat transfer to the insulated surface coated by stationary particles. Significant differences in erosive heat transfer are found in comparing the two families of solutions over a substantial range of interior ballistic flow conditions. The most effective influences on reducing erosive heat transfer appear to favor mobile, gas-borne particle additives

  3. A new temperature and humidity dependent surface site density approach for deposition ice nucleation

    OpenAIRE

    I. Steinke; C. Hoose; O. Möhler; P. Connolly; T. Leisner

    2014-01-01

    Deposition nucleation experiments with Arizona Test Dust (ATD) as a surrogate for mineral dusts were conducted at the AIDA cloud chamber at temperatures between 220 and 250 K. The influence of the aerosol size distribution and the cooling rate on the ice nucleation efficiencies was investigated. Ice nucleation active surface site (INAS) densities were calculated to quantify the ice nucleation efficiency as a function of temperature, humidity and the aerosol ...

  4. 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.

  5. Comparative measurement of the neutral density and particle confinement time in EBT

    International Nuclear Information System (INIS)

    Glowienka, J.C.; Richards, R.K.

    1985-11-01

    The neutral density and particle confinement time in the ELMO Bumpy Torus-Scale Experiment (EBT-S) have been determined by two different techniques. These involve a spectroscopic measurement of molecular and atomic hydrogen emissions and a time-decay measurement of a fast-ion population using a diagnostic neutral beam. The results from both diagnostics exhibit identical trends for either estimate, although the absolute values differ by a factor of 2 to 3. The observed variations with fill gas pressure and microwave power from either technique are consistent with measurements of electron density and temperature. In this paper, the measurement techniques are discussed, and the results are compared in the context of consistency with independently observed plasma behavior. 6 refs., 7 figs

  6. 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.

  7. 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.

  8. Adsorption properties of AlN on Si(111) surface: A density functional study

    Science.gov (United States)

    Yuan, Yinmei; Zuo, Ran; Mao, Keke; Tang, Binlong; Zhang, Zhou; Liu, Jun; Zhong, Tingting

    2018-04-01

    In the process of preparing GaN on Si substrate by MOCVD, an AlN buffer layer is very important. In this study, we conducted density functional theory calculations on the adsorption of AlN molecule on Si(111)-(2 × 2) surface, with the AlN molecule located horizontally or vertically above Si(111) surface at different adsorption sites. The calculations revealed that the lowest adsorption energy was at the N-top-Al-bridge site in the horizontal configuration, with the narrowest band gap, indicating that it was the most preferential adsorption growth status of AlN. In the vertical configurations, N adatom was more reactive and convenient to form bonds with the topmost Si atoms than Al adatom. When the N-end of the AlN molecule was located downward, the hollow site was the preferred adsorption site; when the Al-end was located downward, the bridge site was the most energetically favorable. Moreover, we investigated some electronic properties such as partial density of states, electron density difference, Mulliken populations, etc., revealing the microscale mechanism for AlN adsorption on Si(111) surface and providing theoretical support for adjusting the processing parameters during AlN or GaN production.

  9. 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.

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

    Directory of Open Access Journals (Sweden)

    Marie Hagman

    2018-04-01

    Full Text Available Purpose: The purpose of the present controlled cross-sectional study was to investigate proximal femur and whole-body bone mineral density (BMD, as well as bone turnover profile, in lifelong trained elderly male football players and young elite football players compared with untrained age-matched 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-terminal propeptide (P1NP, and sclerostin were measured. Results: FTE had 7.3%–12.9% higher (p < 0.05 BMD of the femoral neck, wards, shaft, and total proximal femur in both legs compared to UE, and 9.3%–9.7% higher (p < 0.05 BMD in femoral trochanter in both legs compared to UY. FTY had 24.3%–37.4% higher (p < 0.001 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 < 0.001 whole-body BMD and 18.2% higher (p < 0.001 leg BMD compared to UY. The plasma concentration of osteocalcin, CTX-1, and P1NP were 29%, 53%, and 52% higher (p < 0.01, respectively, in FTY compared to UY. Conclusion: BMD of the proximal femur and whole-body BMD are markedly higher in lifelong trained male football players aged 65–80 years and young elite football players aged 18–30 years compared to age-matched untrained men. Elderly football

  11. Surface Casimir densities and induced cosmological constant in higher dimensional braneworlds

    International Nuclear Information System (INIS)

    Saharian, Aram A.

    2006-01-01

    We investigate the vacuum expectation value of the surface energy-momentum tensor for a massive scalar field with general curvature coupling parameter obeying the Robin boundary conditions on two codimension one parallel branes in a (D+1)-dimensional background spacetime AdS D 1 +1 xΣ with a warped internal space Σ. These vacuum densities correspond to a gravitational source of the cosmological constant type for both subspaces of the branes. Using the generalized zeta function technique in combination with contour integral representations, the surface energies on the branes are presented in the form of the sum of single-brane and second-brane-induced parts. For the geometry of a single brane both regions, on the left and on the right of the brane, are considered. At the physical point the corresponding zeta functions contain pole and finite contributions. For an infinitely thin brane taking these regions together, in odd spatial dimensions the pole parts cancel and the total zeta function is finite. The renormalization procedure for the surface energies and the structure of the corresponding counterterms are discussed. The parts in the surface densities generated by the presence of the second brane are finite for all nonzero values of the interbrane separation and are investigated in various asymptotic regions of the parameters. In particular, it is shown that for large distances between the branes the induced surface densities give rise to an exponentially suppressed cosmological constant on the brane. The total energy of the vacuum including the bulk and boundary contributions is evaluated by the zeta function technique and the energy balance between separate parts is discussed

  12. Comparison of laser-induced surface damage density measurements with small and large beams: toward representativeness

    International Nuclear Information System (INIS)

    Lamaignere, Laurent; Dupuy, Gabriel; Donval, Thierry; Grua, Pierre; Bercegol, Herve

    2011-01-01

    Pulsed laser damage density measurements obtained with diverse facilities are difficult to compare, due to the interplay of numerous parameters, such as beam area and pulse geometry, which, in operational large beam conditions, are very different from laboratory measurements. This discrepancy could have a significant impact; if so, one could not even pretend that laser damage density control is a real measurement process. In this paper, this concern is addressed. Tests with large beams of centimeter size on a high-power laser facility have beam performed according to a parametric study and are compared to small beam laboratory tests. It is shown that laser damage densities obtained with large and small beams are equal, within calculated error bars.

  13. 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...

  14. 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

    Purpose: The purpose of the present controlled cross-sectional study was to investigate proximal femur and whole-body bone mineral density (BMD), as well as bone turnover profile, in lifelong trained elderly male football players and young elite football players compared with untrained age....... 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...

  15. 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.

  16. 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.

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

    International Nuclear Information System (INIS)

    Pandiyaraj, K. Navaneetha; Deshmukh, R.R.; Ruzybayev, Inci; Shah, S. Ismat; Su, Pi-Guey; Halleluyah, Jr. mercy; Halim, Ahmad Sukari

    2014-01-01

    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 2 ), air and argon-oxygen (Ar + O 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 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.

  18. Calculation of the flux density of gamma rays above the surface of Venus and the Earth

    International Nuclear Information System (INIS)

    Surkov, Yu.A.; Manvelyan, O.S.

    1987-01-01

    In this article the authors present the results of calculating the flux density of unscattered gamma rays as a function of height above the surfaces of Venus and the Earth. At each height they calculate the areas which will collect a certain fraction of the gamma rays. The authors calculate the spectra of scattered gamma rays, as well as their integrated fluxes at various heights above the surface of Venus. They consider how the atmosphere will affect the recording of gamma rays. Their results enable them to evaluate the optimal conditions for measuring the gamma-ray fields above the surfaces of Venus and the Earth and to determine the area of the planet which can be investigated in this way. These results are also necessary if they are to determine the elemental composition of the rock from the characteristic recorded spectrum of gamma radiation

  19. 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.

  20. Tracing the Fingerprint of Chemical Bonds within the Electron Densities of Hydrocarbons: A Comparative Analysis of the Optimized and the Promolecule Densities.

    Science.gov (United States)

    Keyvani, Zahra Alimohammadi; Shahbazian, Shant; Zahedi, Mansour

    2016-10-18

    The equivalence of the molecular graphs emerging from the comparative analysis of the optimized and the promolecule electron densities in two hundred and twenty five unsubstituted hydrocarbons was recently demonstrated [Keyvani et al. Chem. Eur. J. 2016, 22, 5003]. Thus, the molecular graph of an optimized molecular electron density is not shaped by the formation of the C-H and C-C bonds. In the present study, to trace the fingerprint of the C-H and C-C bonds in the electron densities of the same set of hydrocarbons, the amount of electron density and its Laplacian at the (3, -1) critical points associated with these bonds are derived from both optimized and promolecule densities, and compared in a newly proposed comparative analysis. The analysis not only conforms to the qualitative picture of the electron density build up between two atoms upon formation of a bond in between, but also quantifies the resulting accumulation of the electron density at the (3, -1) critical points. The comparative analysis also reveals a unified mode of density accumulation in the case of 2318 studied C-H bonds, but various modes of density accumulation are observed in the case of 1509 studied C-C bonds and they are classified into four groups. The four emerging groups do not always conform to the traditional classification based on the bond orders. Furthermore, four C-C bonds described as exotic bonds in previous studies, for example the inverted C-C bond in 1,1,1-propellane, are naturally distinguished from the analysis. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. 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.

  2. 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.

  3. Effect of reacting surface density on the overall graphite oxidation rate

    International Nuclear Information System (INIS)

    Oh, Chang; Kim, Eung; Lim, Jong; Schultz, Richard; Petti, David

    2009-01-01

    Graphite oxidation in an air-ingress accident is presently a very important issue for the reactor safety of the very high temperature gas cooled-reactor (VHTR), the concept of the next generation nuclear plant (NGNP) because of its potential problems such as mechanical degradation of the supporting graphite in the lower plenum of the VHTR might lead to core collapse if the countermeasure is taken carefully. The oxidation process of graphite has known to be affected by various factors, including temperature, pressure, oxygen concentration, types of graphite, graphite shape and size, flow distribution, etc. However, our recent study reveals that the internal pore characteristics play very important roles in the overall graphite oxidation rate. One of the main issues regarding graphite oxidation is the potential core collapse problem that may occur following the degradation of graphite mechanical strength. In analyzing this phenomenon, it is very important to understand the relationship between the degree of oxidization and strength degradation. In addition, the change of oxidation rate by graphite oxidation degree characterization by burn-off (ratio of the oxidized graphite density to the original density) should be quantified because graphite strength degradation is followed by graphite density decrease, which highly affects oxidation rates and patterns. Because the density change is proportional to the internal pore surface area, they should be quantified in advance. In order to understand the above issues, the following experiments were performed: (1) Experiment on the fracture of the oxidized graphite and validation of the previous correlations, (2) Experiment on the change of oxidation rate using graphite density and data collection, (3) Measure the BET surface area of the graphite. The experiments were performed using H451 (Great Lakes Carbon Corporation) and IG-110 (Toyo Tanso Co., Ltd) graphite. The reason for the use of those graphite materials is because

  4. 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

  5. Dispersal, density dependence, and population dynamics of a fungal microbe on leaf surfaces.

    Science.gov (United States)

    Woody, Scott T; Ives, Anthony R; Nordheim, Erik V; Andrews, John H

    2007-06-01

    Despite the ubiquity and importance of microbes in nature, little is known about their natural population dynamics, especially for those that occupy terrestrial habitats. Here we investigate the dynamics of the yeast-like fungus Aureobasidium pullulans (Ap) on apple leaves in an orchard. We asked three questions. (1) Is variation in fungal population density among leaves caused by variation in leaf carrying capacities and strong density-dependent population growth that maintains densities near carrying capacity? (2) Do resident populations have competitive advantages over immigrant cells? (3) Do Ap dynamics differ at different times during the growing season? To address these questions, we performed two experiments at different times in the growing season. Both experiments used a 2 x 2 factorial design: treatment 1 removed fungal cells from leaves to reveal density-dependent population growth, and treatment 2 inoculated leaves with an Ap strain engineered to express green fluorescent protein (GFP), which made it possible to track the fate of immigrant cells. The experiments showed that natural populations of Ap vary greatly in density due to sustained differences in carrying capacities among leaves. The maintenance of populations close to carrying capacities indicates strong density-dependent processes. Furthermore, resident populations are strongly competitive against immigrants, while immigrants have little impact on residents. Finally, statistical models showed high population growth rates of resident cells in one experiment but not in the other, suggesting that Ap experiences relatively "good" and "bad" periods for population growth. This picture of Ap dynamics conforms to commonly held, but rarely demonstrated, expectations of microbe dynamics in nature. It also highlights the importance of local processes, as opposed to immigration, in determining the abundance and dynamics of microbes on surfaces in terrestrial systems.

  6. Surface grafting density analysis of high anti-clotting PU-Si-g-P(MPC) films

    Energy Technology Data Exchange (ETDEWEB)

    Lu Chunyan [Jiangsu Key Laboratory of Biofunctional Materials, College of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210097 (China); Jiangsu Engineering Research Center for Biomedical Function Materials, Nanjing Normal University, Nanjing 210097 (China); Zhou Ninglin, E-mail: ninglinzhou@yahoo.com [Jiangsu Key Laboratory of Biofunctional Materials, College of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210097 (China); Jiangsu Engineering Research Center for Biomedical Function Materials, Nanjing Normal University, Nanjing 210097 (China); Jiangsu Technological Research Center for Interfacial Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093 (China); Xiao Yinghong; Tang Yida; Jin Suxing; Wu Yue [Jiangsu Key Laboratory of Biofunctional Materials, College of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210097 (China); Jiangsu Engineering Research Center for Biomedical Function Materials, Nanjing Normal University, Nanjing 210097 (China); Zhang Jun; Shen Jian [Jiangsu Key Laboratory of Biofunctional Materials, College of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210097 (China); Jiangsu Engineering Research Center for Biomedical Function Materials, Nanjing Normal University, Nanjing 210097 (China); Jiangsu Technological Research Center for Interfacial Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093 (China)

    2012-02-01

    Well-defined zwitterionic polymer brushes with good blood compatibility were studied, grafted from polyurethane (PU) substrate (PU-Si-g-P(MPC)) by surface-initiated reverse atom transfer radical polymerization (SI-RATRP). We found that the structure of polymer brushes and hence their properties greatly depend on the grafting density. To solve the problems of the normal method for grafting density measurement, i.e., more requirements for qualified and proficient instrument operator, we established an effective and feasible way instead of the conventional method of spectroscopic ellipsometer combined with gel permeation chromatograph (ELM/GPC) to calculate the grafting density of PU-Si-g-P(MPC) films by using a software named ImageJ 1.44e in combination with scanning electronic microscope (SEM) or atomic microscope (AFM). X-ray photoelectron spectroscopy (XPS), SEM and AFM were employed to analyze the surface topography and changes of elements before and after graft modification of the synthetic PU-Si-g-P(MPC) biofilms.

  7. PEGylation on mixed monolayer gold nanoparticles: Effect of grafting density, chain length, and surface curvature.

    Science.gov (United States)

    Lin, Jiaqi; Zhang, Heng; Morovati, Vahid; Dargazany, Roozbeh

    2017-10-15

    PEGylation on nanoparticles (NPs) is widely used to prevent aggregation and to mask NPs from the fast clearance system in the body. Understanding the molecular details of the PEG layer could facilitate rational design of PEGylated NPs that maximize their solubility and stealth ability without significantly compromising the targeting efficiency and cellular uptake. Here, we use molecular dynamics (MD) simulation to understand the structural and dynamic the PEG coating of mixed monolayer gold NPs. Specifically, we modeled gold NPs with PEG grafting densities ranging from 0-2.76chain/nm 2 , chain length with 0-10 PEG monomers, NP core diameter from 5nm to 500nm. It is found that the area accessed by individual PEG chains gradually transits from a "mushroom" to a "brush" conformation as NP surface curvature become flatter, whereas such a transition is not evident on small NPs when grafting density increases. It is shown that moderate grafting density (∼1.0chain/nm 2 ) and short chain length are sufficient enough to prevent NPs from aggregating in an aqueous medium. The effect of grafting density on solubility is also validated by dynamic light scattering measurements of PEGylated 5nm gold NPs. With respect to the shielding ability, simulations predict that increase either grafting density, chain length, or NP diameter will reduce the accessibility of the protected content to a certain size molecule. Interestingly, reducing NP surface curvature is estimated to be most effective in promoting shielding ability. For shielding against small molecules, increasing PEG grafting density is more effective than increasing chain length. A simple model that includes these three investigated parameters is developed based on the simulations to roughly estimate the shielding ability of the PEG layer with respect to molecules of different sizes. The findings can help expand our current understanding of the PEG layer and guide rational design of PEGylated gold NPs for a particular

  8. 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

  9. 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

    The quality of the surface wind analysis at the National Centre for Medium Range Weather Fore- casts (NCMRWF), New .... mization of a generalized cost function using the. Spectral ... power from a given location on the sea surface at multiple ...

  10. Evaluating effect of surface state density at the interfaces in degraded bulk heterojunction organic solar cell

    International Nuclear Information System (INIS)

    Arora, Swati; Singh, Vinamrita; Arora, Manoj; Pal Tandon, Ram

    2012-01-01

    Degradation and short shelf life have been observed experimentally in poly(3-hexylthiophene) (P3HT): 6,6-phenyl C61-butyric acid methyl ester (PCBM) based blend solar cells. Both dark and illuminated current-voltage characteristics could be explained quantitatively with a proposed single model for a typical degraded organic solar cell-glass/ITO/PEDOT:PSS/P3HT:PCBM/Al. It has been found that surface state density, interface thickness, tunneling coefficient and occupation probabilities of the interface states becomes important with the passage of time. To look into the problem the activity at ITO/PEDOT:PSS and P3HT:PCBM/Al interfaces are studied using realistic values of the interfaces. The experimental J-V characteristics is well explained with the inclusion of tunneling current through these surface states and becomes the dominant current component for the degraded cell. It is also found that surface state density increases to 10 12 -10 13 cm -2 eV -1 , which has been verified with C-V measurements and also is in agreement with our proposed model for BHJ solar cell after 150 h of fabrication.

  11. Evaluating effect of surface state density at the interfaces in degraded bulk heterojunction organic solar cell

    Energy Technology Data Exchange (ETDEWEB)

    Arora, Swati, E-mail: drswatia@yahoo.com [Department of Physics, Zakir Husain College, University of Delhi, Delhi 110002 (India); Singh, Vinamrita [Department of Physics and Astrophysics, University of Delhi, Delhi 110007 (India); Arora, Manoj [Department of Physics, Ramjas College, University of Delhi, Delhi 110007 (India); Pal Tandon, Ram [Department of Physics and Astrophysics, University of Delhi, Delhi 110007 (India)

    2012-08-01

    Degradation and short shelf life have been observed experimentally in poly(3-hexylthiophene) (P3HT): 6,6-phenyl C61-butyric acid methyl ester (PCBM) based blend solar cells. Both dark and illuminated current-voltage characteristics could be explained quantitatively with a proposed single model for a typical degraded organic solar cell-glass/ITO/PEDOT:PSS/P3HT:PCBM/Al. It has been found that surface state density, interface thickness, tunneling coefficient and occupation probabilities of the interface states becomes important with the passage of time. To look into the problem the activity at ITO/PEDOT:PSS and P3HT:PCBM/Al interfaces are studied using realistic values of the interfaces. The experimental J-V characteristics is well explained with the inclusion of tunneling current through these surface states and becomes the dominant current component for the degraded cell. It is also found that surface state density increases to 10{sup 12}-10{sup 13} cm{sup -2} eV{sup -1}, which has been verified with C-V measurements and also is in agreement with our proposed model for BHJ solar cell after 150 h of fabrication.

  12. 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

  13. Tin-phthalocyanine adsorption and diffusion on Cu and Au (111) surfaces: A density functional theory study

    Science.gov (United States)

    Qin, Dan; Ge, Xu-Jin; Lü, Jing-Tao

    2018-05-01

    Through density functional theory based calculations, we study the adsorption and diffusion of tin phthalocyanine (SnPc) molecule on Au(111) and Cu(111) surfaces. SnPc has two conformers with Sn pointing to the vacuum (Sn-up) and substrate (Sn-down), respectively. The binding energies of the two conformers with different adsorption sites on the two surfaces, including top, bridge, fcc, hcp, are calculated and compared. It is found that the SnPc molecule binds stronger on Cu(111) surface, with binding energy about 1 eV larger than that on Au(111). Only the bridge and top adsorption sites are stable on Cu(111), while all the four adsorption sites are stable on Au(111), with small diffusion barriers between them. Moreover, the flipping barrier from Sn-up to Sn-down conformer is of the same magnitude on the two metal surfaces. These results are consistent with a recent experiment [Zhang, et al., Angew. Chem., 56, 11769 (2017)], which shows that conformation change from Sn-up to Sn-down on Cu(111) surface can be induced by a C60-functionalized STM tip, while similar change is difficult to realize on Au(111), due to smaller diffusion barrier on Au(111).

  14. 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.

  15. Density functional theory prediction for diffusion of lithium on boron-doped graphene surface

    International Nuclear Information System (INIS)

    Gao Shuanghong; Ren Zhaoyu; Wan Lijuan; Zheng Jiming; Guo Ping; Zhou Yixuan

    2011-01-01

    The density functional theory (DFT) investigation shows that graphene has changed from semimetal to semiconductor with the increasing number of doped boron atoms. Lithium and boron atoms acted as charge contributors and recipients, which attracted to each other. Further investigations show that, the potential barrier for lithium diffusion on boron-doped graphene is higher than that of intrinsic graphene. The potential barrier is up to 0.22 eV when six boron atoms doped (B 6 C 26 ), which is the lowest potential barrier in all the doped graphene. The potential barrier is dramatically affected by the surface structure of graphene.

  16. Critical current density of BiSrCaCuO superconductors: effect of surface barriers

    International Nuclear Information System (INIS)

    Konczykowski, M.; Chikumoto, N.

    1992-01-01

    Effects of surface barriers on vortex motion in BiSrCaCuO-2212 high-temperature superconducting crystals is summarized. Characteristic features of this phenomenon appear in the hysteresis loop (shape of its ascending and descending branches), in the effect of 2.5 MeV electron irradiation, and in flux creep measurements (magnetization dependence to the crystal lateral dimension, size of the flux-creep barrier and the crossover as a function of temperature and time persistent current density). (A.B.). 25 refs., 3 figs

  17. Self-assembled monolayer structures of hexadecylamine on Cu surfaces: density-functional theory.

    Science.gov (United States)

    Liu, Shih-Hsien; Balankura, Tonnam; Fichthorn, Kristen A

    2016-12-07

    We used dispersion-corrected density-functional theory to probe possible structures for adsorbed layers of hexadecylamine (HDA) on Cu(100) and Cu(111). HDA forms self-assembled layers on these surfaces, analogous to alkanethiols on various metal surfaces, and it binds by donating electrons in the amine group to the Cu surface atoms, consistent with experiment. van der Waals interactions between the alkyl tails of HDA molecules are stronger than the interaction between the amine group and the Cu surfaces. Strong HDA-tail interactions lead to coverage-dependent tilting of the HDA layers, such that the tilt angle is larger for lower coverages. At full monolayer coverage, the energetically preferred binding configuration for HDA on Cu(100) is a (5 × 3) pattern - although we cannot rule out incommensurate structures - while the pattern is preferred on Cu(111). A major motivation for this study is to understand the experimentally observed capability of HDA as a capping agent for producing {100}-faceted Cu nanocrystals. Consistent with experiment, we find that HDA binds more strongly to Cu(100) than to Cu(111). This strong binding stems from the capability of HDA to form more densely packed layers on Cu(100), which leads to stronger HDA-tail interactions, as well as the stronger binding of the amine group to Cu(100). We estimate the surface energies of HDA-covered Cu(100) and Cu(111) surfaces and find that these surfaces are nearly isoenergetic. By drawing analogies to previous theoretical work, it seems likely that HDA-covered Cu nanocrystals could have kinetic shapes that primarily express {100} facets, as is seen experimentally.

  18. Surface tension of droplets and Tolman lengths of real substances and mixtures from density functional theory

    Science.gov (United States)

    Rehner, Philipp; Gross, Joachim

    2018-04-01

    The curvature dependence of interfacial properties has been discussed extensively over the last decades. After Tolman published his work on the effect of droplet size on surface tension, where he introduced the interfacial property now known as Tolman length, several studies were performed with varying results. In recent years, however, some consensus has been reached about the sign and magnitude of the Tolman length of simple model fluids. In this work, we re-examine Tolman's equation and how it relates the Tolman length to the surface tension and we apply non-local classical density functional theory (DFT) based on the perturbed chain statistical associating fluid theory (PC-SAFT) to characterize the curvature dependence of the surface tension of real fluids as well as mixtures. In order to obtain a simple expression for the surface tension, we use a first-order expansion of the Tolman length as a function of droplet radius Rs, as δ(Rs) = δ0 + δ1/Rs, and subsequently expand Tolman's integral equation for the surface tension, whereby a second-order expansion is found to give excellent agreement with the DFT result. The radius-dependence of the surface tension of increasingly non-spherical substances is studied for n-alkanes, up to icosane. The infinite diameter Tolman length is approximately δ0 = -0.38 Å at low temperatures. For more strongly non-spherical substances and for temperatures approaching the critical point, however, the infinite diameter Tolman lengths δ0 turn positive. For mixtures, even if they contain similar molecules, the extrapolated Tolman length behaves strongly non-ideal, implying a qualitative change of the curvature behavior of the surface tension of the mixture.

  19. Application of the Eötvos and Guggenheim empirical rules for predicting the density and surface tension of ionic liquids analogues

    International Nuclear Information System (INIS)

    Mjalli, Farouq S.; Vakili-Nezhaad, Gholamreza; Shahbaz, Kaveh; AlNashef, Inas M.

    2014-01-01

    Highlights: • Critical temperatures of eight common DES were calculated using two methods. • Density and surface tension were calculated using the Rackett and Guggenheim equations. • The Rackett method should be used in the low temperature range only. • The Eötvos and Guggenheim methods gave best density and surface tension predictions. - Abstract: The recent continuing interest in deep eutectic solvents (DES) as ionic liquids analogues and their successful applications in different areas of separation necessities the existence of reliable physical and thermodynamic properties database. The scarcity of data on the physical properties of such solvents, increases the need for their prediction using reliable methods. In this study, first the critical temperatures of eight DES systems have been calculated based on the Eötvos empirical equation using the experimental data of the density and surface tension at various temperatures, then the density and surface tension values of these systems were predicted from the calculated critical temperatures. For the density prediction the Eötvos and Guggenheim equations were combined to introduce a simple power law equation using the estimated critical temperatures from the Eötvos and the Modified Lydersen–Joback–Reid group contribution methods. Finally, the estimated critical temperatures by these two methods were used in the Guggenheim empirical equation to calculate the surface tension of the DES systems. The prediction quality of the two physical properties under investigation were compared and proper recommendations were postulated

  20. Application of the Eötvos and Guggenheim empirical rules for predicting the density and surface tension of ionic liquids analogues

    Energy Technology Data Exchange (ETDEWEB)

    Mjalli, Farouq S., E-mail: farouqsm@yahoo.com [Petroleum and Chemical Engineering Department, Sultan Qaboos University, 123 Sultanate of Oman (Oman); Vakili-Nezhaad, Gholamreza; Shahbaz, Kaveh [School of Engineering, Taylor' s University, 47500 Selangor (Malaysia); AlNashef, Inas M. [Chemical Engineering Department, King Saud University, Riyadh 11421 (Saudi Arabia)

    2014-01-10

    Highlights: • Critical temperatures of eight common DES were calculated using two methods. • Density and surface tension were calculated using the Rackett and Guggenheim equations. • The Rackett method should be used in the low temperature range only. • The Eötvos and Guggenheim methods gave best density and surface tension predictions. - Abstract: The recent continuing interest in deep eutectic solvents (DES) as ionic liquids analogues and their successful applications in different areas of separation necessities the existence of reliable physical and thermodynamic properties database. The scarcity of data on the physical properties of such solvents, increases the need for their prediction using reliable methods. In this study, first the critical temperatures of eight DES systems have been calculated based on the Eötvos empirical equation using the experimental data of the density and surface tension at various temperatures, then the density and surface tension values of these systems were predicted from the calculated critical temperatures. For the density prediction the Eötvos and Guggenheim equations were combined to introduce a simple power law equation using the estimated critical temperatures from the Eötvos and the Modified Lydersen–Joback–Reid group contribution methods. Finally, the estimated critical temperatures by these two methods were used in the Guggenheim empirical equation to calculate the surface tension of the DES systems. The prediction quality of the two physical properties under investigation were compared and proper recommendations were postulated.

  1. 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.

  2. Goethite surface reactivity: III. Unifying arsenate adsorption behavior through a variable crystal face - Site density model

    Science.gov (United States)

    Salazar-Camacho, Carlos; Villalobos, Mario

    2010-04-01

    We developed a model that describes quantitatively the arsenate adsorption behavior for any goethite preparation as a function of pH and ionic strength, by using one basic surface arsenate stoichiometry, with two affinity constants. The model combines a face distribution-crystallographic site density model for goethite with tenets of the Triple Layer and CD-MUSIC surface complexation models, and is self-consistent with its adsorption behavior towards protons, electrolytes, and other ions investigated previously. Five different systems of published arsenate adsorption data were used to calibrate the model spanning a wide range of chemical conditions, which included adsorption isotherms at different pH values, and adsorption pH-edges at different As(V) loadings, both at different ionic strengths and background electrolytes. Four additional goethite-arsenate systems reported with limited characterization and adsorption data were accurately described by the model developed. The adsorption reaction proposed is: lbond2 FeOH +lbond2 SOH +AsO43-+H→lbond2 FeOAsO3[2-]…SOH+HO where lbond2 SOH is an adjacent surface site to lbond2 FeOH; with log K = 21.6 ± 0.7 when lbond2 SOH is another lbond2 FeOH, and log K = 18.75 ± 0.9, when lbond2 SOH is lbond2 Fe 2OH. An additional small contribution of a protonated complex was required to describe data at low pH and very high arsenate loadings. The model considered goethites above 80 m 2/g as ideally composed of 70% face (1 0 1) and 30% face (0 0 1), resulting in a site density for lbond2 FeOH and for lbond2 Fe 3OH of 3.125/nm 2 each. Below 80 m 2/g surface capacity increases progressively with decreasing area, which was modeled by considering a progressively increasing proportion of faces (0 1 0)/(1 0 1), because face (0 1 0) shows a much higher site density of lbond2 FeOH groups. Computation of the specific proportion of faces, and thus of the site densities for the three types of crystallographic surface groups present in

  3. Effect of particle surface area on ice active site densities retrieved from droplet freezing spectra

    Directory of Open Access Journals (Sweden)

    H. Beydoun

    2016-10-01

    Full Text Available Heterogeneous ice nucleation remains one of the outstanding problems in cloud physics and atmospheric science. Experimental challenges in properly simulating particle-induced freezing processes under atmospherically relevant conditions have largely contributed to the absence of a well-established parameterization of immersion freezing properties. Here, we formulate an ice active, surface-site-based stochastic model of heterogeneous freezing with the unique feature of invoking a continuum assumption on the ice nucleating activity (contact angle of an aerosol particle's surface that requires no assumptions about the size or number of active sites. The result is a particle-specific property g that defines a distribution of local ice nucleation rates. Upon integration, this yields a full freezing probability function for an ice nucleating particle. Current cold plate droplet freezing measurements provide a valuable and inexpensive resource for studying the freezing properties of many atmospheric aerosol systems. We apply our g framework to explain the observed dependence of the freezing temperature of droplets in a cold plate on the concentration of the particle species investigated. Normalizing to the total particle mass or surface area present to derive the commonly used ice nuclei active surface (INAS density (ns often cannot account for the effects of particle concentration, yet concentration is typically varied to span a wider measurable freezing temperature range. A method based on determining what is denoted an ice nucleating species' specific critical surface area is presented and explains the concentration dependence as a result of increasing the variability in ice nucleating active sites between droplets. By applying this method to experimental droplet freezing data from four different systems, we demonstrate its ability to interpret immersion freezing temperature spectra of droplets containing variable particle concentrations. It is shown

  4. Density functional theory study of hydrogenation mechanism in Fe-doped Mg(0 0 0 1) surface

    International Nuclear Information System (INIS)

    Wu Guangxin; Zhang Jieyu; Wu Yongquan; Li Qian; Chou Kuochih; Bao Xinhua

    2009-01-01

    Using density functional theory (DFT) in combination with nudged elastic band (NEB) method, the dissociative chemisorptions and diffusion processes of hydrogen on both pure and Fe-doped Mg(0 0 0 1) surfaces are studied. Firstly, the dissociation pathway of H 2 and the relative barrier were investigated. The calculated dissociation barrier (1.08 eV) of hydrogen molecule on a pure Mg(0 0 0 1) surface is in good agreement with comparable experimental and theoretical studies. For the Fe-doped Mg(0 0 0 1) surface, the activated barrier decreases to 0.101 eV due to the strong interaction between the s orbital of H and the d orbital of Fe. Then, the diffusion processes of atomic hydrogen on pure and Fe-doped Mg(0 0 0 1) are presented. The obtained diffusion barrier to the first subsurface is 0.45 eV and 0.98 eV, respectively. Finally, Chou method was used to investigate the hydrogen sorption kinetic mechanism of pure MgH 2 and Mg mixed with 5 at.% Fe atoms composites. The obtained activation energies are 0.87 ± 0.02 and 0.31 ± 0.01 eV for H 2 dissociation on the pure surface and H atom diffusion in Fe-doped Mg surfaces, respectively. It suggests that the rate-controlling step is dissociation of H 2 on the pure Mg surface while it is diffusion of H atom in the Fe-doped Mg surface. And both of fitting data are matching well with our calculation results.

  5. Density Functional Theory and Atomic Force Microscopy Study of Oleate Functioned on Siderite Surface

    Directory of Open Access Journals (Sweden)

    Lixia Li

    2018-01-01

    Full Text Available Efficiently discovering the interaction of the collector oleate and siderite is of great significance for understanding the inherent function of siderite weakening hematite reverse flotation. For this purpose, investigation of the adsorption behavior of oleate on siderite surface was performed by density functional theory (DFT calculations associating with atomic force microscopy (AFM imaging. The siderite crystal geometry was computationally optimized via convergence tests. Calculated results of the interaction energy and the Mulliken population verified that the collector oleate adsorbed on siderite surface and the covalent bond was established as a result of electrons transferring from O1 atoms (in oleate molecule to Fe1 atoms (in siderite lattice. Therefore, valence-electrons’ configurations of Fe1 and O1 changed into 3d6.514s0.37 and 2s1.832p4.73 from 3d6.214s0.31 and 2s1.83p4.88 correspondingly. Siderite surfaces with or without oleate functioned were examined with the aid of AFM imaging in PeakForce Tapping mode, and the functioned siderite surface was found to be covered by vesicular membrane matters with the average roughness of 16.4 nm assuring the oleate adsorption. These results contributed to comprehending the interaction of oleate and siderite.

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

    Science.gov (United States)

    Tachikawa, Hiroto

    2017-02-01

    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.

  7. Micro-strain, dislocation density and surface chemical state analysis of multication thin films

    Energy Technology Data Exchange (ETDEWEB)

    Jayaram, P., E-mail: jayarampnair@gmail.com [Department of Physics, MES Ponnani College Ponnani, Kerala (India); Pradyumnan, P.P. [Department of Physics, University of Calicut, Kerala 673 635 (India); Karazhanov, S.Zh. [Department for Solar Energy, Institute for Energy Technology, Kjeller (Norway)

    2016-11-15

    Multication complex metal oxide thin films are rapidly expanding the class of materials with many technologically important applications. Herein this work, the surface of the pulsed laser deposited thin films of Zn{sub 2}SnO{sub 4} and multinary compounds obtained by substitution/co-substitution of Sn{sup 4+} with In{sup 3+} and Ga{sup 3+} are studied by X-ray photoelectron emission spectroscopy (X-PES) method. Peaks corresponding to the elements of Zn, Sn, Ga, In and O on the film surface has been identified and contribution of the elements has been studied by the computer aided surface analysis (CASA) software. Binding energies, full-width at half maximum (FWHM), spin-orbit splitting energies, asymmetric peak-shape fitting parameters and quantification of elements in the films are discussed. Studies of structural properties of the films by x-ray diffraction (XRD) technique showed inverse spinel type lattice with preferential orientation. Micro-strain, dislocation density and crystallite sizes in the film surface have been estimated.

  8. In Situ Evaluation of Density, Viscosity and Thickness of Adsorbed Soft Layers by Combined Surface Acoustic Wave and Surface Plasmon Resonance

    OpenAIRE

    Francis, L.; Friedt, J. -M.; Zhou, C.; Bertrand, P.

    2003-01-01

    We show the theoretical and experimental combination of acoustic and optical methods for the in situ quantitative evaluation of the density, the viscosity and the thickness of soft layers adsorbed on chemically tailored metal surfaces. For the highest sensitivity and an operation in liquids, a Love mode surface acoustic wave (SAW) sensor with a hydrophobized gold coated sensing area is the acoustic method, while surface plasmon resonance (SPR) on the same gold surface as the optical method is...

  9. The Surface Density Profile of the Galactic Disk from the Terminal Velocity Curve

    Science.gov (United States)

    McGaugh, Stacy S.

    2016-01-01

    The mass distribution of the Galactic disk is constructed from the terminal velocity curve and the mass discrepancy-acceleration relation. Mass models numerically quantifying the detailed surface density profiles are tabulated. For R0 = 8 kpc, the models have stellar mass 5 spiral galaxy that obeys scaling relations like the Tully-Fisher relation, the size-mass relation, and the disk maximality-surface brightness relation. The stellar disk is maximal, and the spiral arms are massive. The bumps and wiggles in the terminal velocity curve correspond to known spiral features (e.g., the Centaurus arm is a ˜50% overdensity). The rotation curve switches between positive and negative over scales of hundreds of parsecs. The rms amplitude { }1/2≈ 14 {km} {{{s}}}-1 {{kpc}}-1, implying that commonly neglected terms in the Jeans equations may be nonnegligible. The spherically averaged local dark matter density is ρ0,DM ≈ 0.009 {M}⊙ {{pc}}-3 (0.34 {GeV} {{cm}}-3). Adiabatic compression of the dark matter halo may help reconcile the Milky Way with the c-V200 relation expected in ΛCDM while also helping to mitigate the too-big-to-fail problem, but it remains difficult to reconcile the inner bulge/bar-dominated region with a cuspy halo. We note that NGC 3521 is a near twin to the Milky Way, having a similar luminosity, scale length, and rotation curve.

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. Comparing the Impact of Prescription Omega-3 Fatty Acid Products on Low-Density Lipoprotein Cholesterol.

    Science.gov (United States)

    Sharp, Randall P; Gales, Barry J; Sirajuddin, Riaz

    2018-04-01

    Elevated levels of triglycerides are associated with pancreatitis and an increased risk of coronary heart disease. Numerous pharmacologic therapies are available to treat hypertriglyceridemia, including prescription omega-3 fatty acids, which reduce triglyceride levels by 20-50%. Available data indicate the omega-3 fatty acids eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA) may be beneficial for secondary prevention of coronary heart disease. Products containing DHA may increase low-density lipoprotein cholesterol (LDL-C) and, subsequently, coronary heart disease risk. We reviewed prescription omega-3 fatty acid products, of which two-omega-3 acid ethyl esters (OM3EE) and omega-3 carboxylic acid (OM3CA)-contain both DHA and EPA, whereas the other-icosapent ethyl (IPE)-contains EPA only. We identified three retrospective chart reviews and three case reports comparing IPE with OM3EE, whereas two studies compared IPE with placebo. We also reviewed the major studies of OM3EE versus placebo used to gain US FDA approval. LDL-C levels decreased or did not increase significantly in all available studies and case reports in patients receiving the IPE product, with the best data supporting a dose of 4 g per day. The majority of studies only included patients taking IPE concomitantly with statins, but limited data from one study using IPE monotherapy showed a small reduction in LDL-C. Many questions remain regarding IPE, including whether the product reduces cardiovascular events and mortality.

  15. A comparative study of bone mineral density between premenopausal women with hyperthyroidism and healthy premenopausal women.

    Science.gov (United States)

    Boonya-Ussadorn, Trirat; Punkaew, Boondharika; Sriassawaamorn, Narongchai

    2010-11-01

    To compare bone mineral density (BMD) of the lumbar spine (L1-L4), total hip (TH), and femoral neck (FN) analyzed by Dual Energy X-ray Absorptiometry (DXA) in premenopausal women with hyperthyroidism and in healthy premenopausal women. Cross-sectional study included 49 premenopausal women with hyperthyroidism and 49 healthy premenopausal women. Age, weight and body mass index (BMI) were comparable in both groups. All subjects had a BMD measurement by DXA in the region of L1-L4, TH and FN and the unpaired t-test was used to analyze. The mean BMD of premenopausal women with hyperthyroidism at L1-L4, TH and FN was 0.928, 0.838 and 0.774 g/cm2, which were lower than those of healthy premenopausal women; 0.991, 0.917 and 0.832 g/cm2 respectively (p-value is less than 0.05). Time interval that had elapsed for active hyperthyroidism was not associated with the decrease of BMD at L1-L4, TH and FN in hyperthyroid women. The BMD of L1-L4, TH and FN in premenopausal women with hyperthyroidism were significantly lower than those of healthy premenopausal women. Therefore, overt hyperthyroidism could be associated with bone loss and may be a risk factor for the development of osteoporosis. However, time interval of active hyperthyroidism was not related to the decrease of BMD in hyperthyroid women.

  16. 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.

  17. Sea surface density gradients in the Nordic Seas during the Holocene as revealed by paired microfossil and isotope proxies

    DEFF Research Database (Denmark)

    Van Nieuwenhove, Nicolas; Hillaire-Marcel, Claude; Bauch, Henning A.

    2016-01-01

    We attempt to assess the Holocene surface-subsurface seawater density gradient on millennial time-scale based on the reconstruction of potential density (σθ) by combining data from dinoflagellate cyst assemblages and planktic foraminiferal (Neogloboquadrina pachyderma (s)) stable oxygen isotopes (δ...

  18. 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.

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

    International Nuclear Information System (INIS)

    Kyrie, N. P.; Markov, V. S.; Frank, A. G.; Vasilkov, D. G.; Voronova, E. V.

    2016-01-01

    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.

  20. Modulation of electromagnetic local density of states by coupling of surface phonon-polariton

    Science.gov (United States)

    Li, Yao; Zhang, Chao-Jie; Wang, Tong-Biao; Liu, Jiang-Tao; Yu, Tian-Bao; Liao, Qing-Hua; Liu, Nian-Hua

    2017-02-01

    We studied the electromagnetic local density of state (EM-LDOS) near the surface of a one-dimensional multilayer structure (1DMS) alternately stacked by SiC and Si. EM-LDOS of a semi-infinite bulk appears two intrinsic peaks due to the resonance of surface phonon-polariton (SPhP) in SiC. In contrast with that of SiC bulk, SPhP can exist at the interface of SiC and Si for the 1DMS. The SPhPs from different interfaces can couple together, which can lead to a significant modulation of EM-LDOS. When the component widths of 1DMS are large, the spectrum of EM-LDOS exhibits oscillation behavior in the frequency regime larger than the resonance frequency of SPhP. While the component widths are small, due to the strong coupling of SPhPs, another peak appears in the EM-LDOS spectrum besides the two intrinsic ones. And the position of the new peak move toward high frequency when the width ratio of SiC and Si increases. The influences of distance from the surfaces and period of 1DMS on EM-LDOS have also been studied in detail. The results are helpful in studying the near-field radiative heat transfer and spontaneous emission.

  1. 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.

  2. GAMA/H-ATLAS: THE DUST OPACITY-STELLAR MASS SURFACE DENSITY RELATION FOR SPIRAL GALAXIES

    Energy Technology Data Exchange (ETDEWEB)

    Grootes, M. W.; Tuffs, R. J.; Andrae, E. [Max-Planck-Institut fuer Kernphysik, Saupfercheckweg 1, D-69117 Heidelberg (Germany); Popescu, C. C.; Pastrav, B. [Jeremiah Horrocks Institute, University of Central Lancashire, Preston PR1 2HE (United Kingdom); Gunawardhana, M.; Taylor, E. N. [Sydney Institute for Astronomy, School of Physics, University of Sydney, NSW 206 (Australia); Kelvin, L. S.; Driver, S. P. [Scottish Universities' Physics Alliance (SUPA), School of Physics and Astronomy, University of St. Andrews, North Haugh, St. Andrews KY16 9SS (United Kingdom); Liske, J. [European Southern Observatory, Karl-Schwarzschild Str. 2, D-85748 Garching (Germany); Seibert, M. [Observatories of the Carnegie Institution for Science, 813 Santa Barbara Street, Pasadena, CA 91101 (United States); Graham, Alister W. [Centre for Astrophysics and Supercomputing, Swinburne University of Technology, Hawthorn, Victoria 3122 (Australia); Baes, M. [Sterrenkundig Observatorium, Universiteit Gent, Krijgslaan 281 S9, B-9000 Gent (Belgium); Baldry, I. K. [Astrophysics Research Institute, Liverpool John Moores University, Twelve Quays House, Egerton Wharf, Birkenhead CH41 1LD (United Kingdom); Bourne, N. [Centre for Astronomy and Particle Theory, The School of Physics and Astronomy, Nottingham University, University Park Campus, Nottingham NG7 2RD (United Kingdom); Brough, S. [Australian Astronomical Observatory, P.O. Box 296, Epping, NSW 1710 (Australia); Cooray, A. [Department of Physics and Astronomy, University of California, Irvine, CA 92697 (United States); Dariush, A. [Physics Department, Imperial College, Prince Consort Road, London SW7 2AZ (United Kingdom); De Zotti, G. [INAF-Osservatorio Astronomico di Padova, Vicolo Osservatorio 5, I-35122 Padova (Italy); Dunne, L., E-mail: meiert.grootes@mpi-hd.mpg.de [Department of Physics and Astronomy, University of Canterbury, Private Bag 4800, Christchurch 8140 (New Zealand); and others

    2013-03-20

    We report the discovery of a well-defined correlation between B-band face-on central optical depth due to dust, {tau}{sup f}{sub B}, and the stellar mass surface density, {mu}{sub *}, of nearby (z {<=} 0.13) spiral galaxies. This relation was derived from a sample of spiral galaxies taken from the Galaxy and Mass Assembly (GAMA) survey, which were detected in the FIR/submillimeter (submm) in the Herschel-ATLAS science demonstration phase field. Using a quantitative analysis of the NUV attenuation-inclination relation for complete samples of GAMA spirals categorized according to stellar mass surface density, we demonstrate that this correlation can be used to statistically correct for dust attenuation purely on the basis of optical photometry and Sersic-profile morphological fits. Considered together with previously established empirical relationships of stellar mass to metallicity and gas mass, the near linearity and high constant of proportionality of the {tau}{sub B}{sup f} - {mu}{sub *} relation disfavors a stellar origin for the bulk of refractory grains in spiral galaxies, instead being consistent with the existence of a ubiquitous and very rapid mechanism for the growth of dust in the interstellar medium. We use the {tau}{sub B}{sup f} - {mu}{sub *} relation in conjunction with the radiation transfer model for spiral galaxies of Popescu and Tuffs to derive intrinsic scaling relations between specific star formation rate (SFR), stellar mass, and stellar surface density, in which attenuation of the UV light used for the measurement of SFR is corrected on an object-to-object basis. A marked reduction in scatter in these relations is achieved which we demonstrate is due to correction of both the inclination-dependent and face-on components of attenuation. Our results are consistent with a general picture of spiral galaxies in which most of the submm emission originates from grains residing in translucent structures, exposed to UV in the diffuse interstellar

  3. CLUMPING AND THE INTERPRETATION OF kpc-SCALE MAPS OF THE INTERSTELLAR MEDIUM: SMOOTH H I AND CLUMPY, VARIABLE H{sub 2} SURFACE DENSITY

    Energy Technology Data Exchange (ETDEWEB)

    Leroy, Adam K. [National Radio Astronomy Observtory, 520 Edgemont Road, Charlottesville, VA 22903 (United States); Lee, Cheoljong [Department of Astronomy, University of Virginia, 530 McCormick Road, Charlottesville, VA 22904 (United States); Schruba, Andreas [California Institute for Technology, 1200 E California Blvd, Pasadena, CA 91125 (United States); Bolatto, Alberto [Department of Astronomy, University of Maryland, College Park, MD 20742 (United States); Hughes, Annie; Sandstrom, Karin; Schinnerer, Eva; Walter, Fabian [Max Planck Institute fuer Astronomie, Koenigstuhl 17, D-69117 Heidelberg (Germany); Pety, Jerome [Institut de Radioastronomie Millimetrique, 300 Rue de la Piscine, F-38406 Saint Martin d' Heres (France)

    2013-05-20

    Many recent models consider the structure of individual interstellar medium (ISM) clouds as a way to explain observations of large parts of galaxies. To compare such models to observations, one must understand how to translate between surface densities observed averaging over large ({approx}kpc) scales and surface densities on the scale of individual clouds ({approx}pc scale), which are treated by models. We define a ''clumping factor'' that captures this translation as the ratio of the mass-weighted surface density, which is often the quantity of physical interest, to the area-weighted surface density, which is observed. We use high spatial resolution (sub-kpc) maps of CO and H I emission from nearby galaxies to measure the clumping factor of both atomic and molecular gas. The molecular and atomic ISM exhibit dramatically different degrees of clumping. As a result, the ratio H{sub 2}/H I measured at {approx}kpc resolution cannot be trivially interpreted as a cloud-scale ratio of surface densities. H I emission appears very smooth, with a clumping factor of only {approx}1.3. Based on the scarce and heterogeneous high-resolution data available, CO emission is far more clumped with a widely variable clumping factor, median {approx}7 for our heterogeneous data. Our measurements do not provide evidence for a universal mass-weighted surface density of molecular gas, but also cannot conclusively rule out such a scenario. We suggest that a more sophisticated treatment of molecular ISM structure, one informed by high spatial resolution CO maps, is needed to link cloud-scale models to kpc-scale observations of galaxies.

  4. 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.

  5. Polystyrene sphere monolayer assisted electrochemical deposition of ZnO nanorods with controlable surface density

    Energy Technology Data Exchange (ETDEWEB)

    Ramirez, D., E-mail: daniel.ramirez@ucv.c [Laboratorio de Electroquimica, Pontificia Universidad Catolica de Valparaiso, Valparaiso (Chile); Gomez, H. [Laboratorio de Electroquimica, Pontificia Universidad Catolica de Valparaiso, Valparaiso (Chile); Lincot, D. [Institute de Recherche et Developpement sur l' Energie Photovoltaique-IRDEP, 6 Quai Watier 78401, Chatou Cedex (France)

    2010-02-15

    In this paper we report the zinc oxide nanorods (ZnO NRs) growth by electrochemical deposition onto polycrystalline gold electrodes modified with assemblies of polystyrene sphere monolayers (PSSMs). Growth occurs through the interstitial spaces between the hexagonally close packed spheres. ZnO NRs nucleate in the region where three adjacent spheres leave a space, being able to grow and projected over the PSSMs. The nanorod surface density (N{sub NR}) shows a linear dependence with respect to a PS sphere diameter selected. XRD analysis shows these ZnO NRs are highly oriented along the (0 0 2) plane (c-axis). This open the possibility to have electronic devices with mechanically supported nanometric materials.

  6. Effect of Ar ion on the surface properties of low density polyethylene

    Science.gov (United States)

    Zaki, M. F.

    2016-04-01

    In this paper, low-density polyethylene (LDPE) was irradiated by argon ion with different fluences up to 1015ions/cm2. The optical, chemical and hardness properties have been investigated using UV-Vis spectroscopy, Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM) and micro-indentation tester, respectively. The results showed the ion beam bombardment induced decreases in the transmittance of the irradiated polymer samples. This change in transmittance can be attributed to the formation of conjugated bonds i.e. possible formation of defects and/or carbon clusters. The indirect optical band gap decreased from 3.0 eV for the pristine sample to 2.3 eV for that sample irradiated with the highest fluence of the Ar ion beam. Furthermore, the number of carbon atoms and clusters increased with increasing Ar ion fluences. FTIR spectra showed the formation of new bands of the bombarded polymer samples. Furthermore, polar groups were created on the surface of the irradiated samples which refer to the increase of the hydrophilic nature of the surface of the irradiated samples. The Vicker's hardness increased from 4.9 MPa for the pristine sample to 17.9 MPa for those bombarded at the highest fluence. This increase is attributed to the increase in the crosslinking and alterations of the bombarded surface into hydrogenated amorphous carbon, which improves the hardness of the irradiated samples. The bombarded LDPE surfaces may be used in special applications to the field of the micro-electronic devices and shock absorbers.

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

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Zhi Gen, E-mail: yuzg@ihpc.a-star.edu.sg; Zhang, Yong-Wei, E-mail: zhangyw@ihpc.a-star.edu.sg [Institute of High Performance Computing, Singapore 138632 (Singapore)

    2015-10-28

    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{sub 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.

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

    Science.gov (United States)

    Hiemstra, Tjisse; Van Riemsdijk, Willem H.

    2009-08-01

    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 mass density, the specific surface area, and the particle size are quantified. As derived theoretically, molecular mass and mass density of nanoparticles will depend on the types of surface groups and the corresponding site densities and will vary with particle size and surface area because of a relatively large contribution of the surface groups in comparison to the mineral core of nanoparticles. The nano-sized (˜2.6 nm) particles of freshly prepared 2-line Fh as a whole have an increased molar mass of M ˜ 101 ± 2 g/mol Fe, a reduced mass density of ˜3.5 ± 0.1 g/cm 3, both relatively to the mineral core. The specific surface area is ˜650 m 2/g. Six-line Fh (5-6 nm) has a molar mass of M ˜ 94 ± 2 g/mol, a mass density of ˜3.9 ± 0.1 g/cm 3, and a surface area of ˜280 ± 30 m 2/g. Data analysis shows that the mineral core of Fh has an average chemical composition very close to FeOOH with M ˜ 89 g/mol. The mineral core has a mass density around ˜4.15 ± 0.1 g/cm 3, which is between that of feroxyhyte, goethite, and lepidocrocite. These results can be used to constrain structural models for Fh. Singly-coordinated surface groups dominate the surface of ferrihydrite (˜6.0 ± 0.5 nm -2). These groups can be present in two structural configurations. In pairs, the groups either form the edge of a single Fe-octahedron (˜2.5 nm -2) or are present at a single corner (˜3.5 nm -2) of two adjacent Fe octahedra. These configurations can form bidentate surface complexes by edge- and double-corner sharing, respectively, and may therefore respond differently to the binding of ions such as uranyl, carbonate, arsenite, phosphate, and others. The relatively low PZC of

  11. Constraining self-interacting dark matter with scaling laws of observed halo surface densities

    Science.gov (United States)

    Bondarenko, Kyrylo; Boyarsky, Alexey; Bringmann, Torsten; Sokolenko, Anastasia

    2018-04-01

    The observed surface densities of dark matter halos are known to follow a simple scaling law, ranging from dwarf galaxies to galaxy clusters, with a weak dependence on their virial mass. Here we point out that this can not only be used to provide a method to determine the standard relation between halo mass and concentration, but also to use large samples of objects in order to place constraints on dark matter self-interactions that can be more robust than constraints derived from individual objects. We demonstrate our method by considering a sample of about 50 objects distributed across the whole halo mass range, and by modelling the effect of self-interactions in a way similar to what has been previously done in the literature. Using additional input from simulations then results in a constraint on the self-interaction cross section per unit dark matter mass of about σ/mχlesssim 0.3 cm2/g. We expect that these constraints can be significantly improved in the future, and made more robust, by i) an improved modelling of the effect of self-interactions, both theoretical and by comparison with simulations, ii) taking into account a larger sample of objects and iii) by reducing the currently still relatively large uncertainties that we conservatively assign to the surface densities of individual objects. The latter can be achieved in particular by using kinematic observations to directly constrain the average halo mass inside a given radius, rather than fitting the data to a pre-selected profile and then reconstruct the mass. For a velocity-independent cross-section, our current result is formally already somewhat smaller than the range 0.5‑5 cm2/g that has been invoked to explain potential inconsistencies between small-scale observations and expectations in the standard collisionless cold dark matter paradigm.

  12. Strong orientation dependence of surface mass density profiles of dark haloes at large scales

    Science.gov (United States)

    Osato, Ken; Nishimichi, Takahiro; Oguri, Masamune; Takada, Masahiro; Okumura, Teppei

    2018-06-01

    We study the dependence of surface mass density profiles, which can be directly measured by weak gravitational lensing, on the orientation of haloes with respect to the line-of-sight direction, using a suite of N-body simulations. We find that, when major axes of haloes are aligned with the line-of-sight direction, surface mass density profiles have higher amplitudes than those averaged over all halo orientations, over all scales from 0.1 to 100 Mpc h-1 we studied. While the orientation dependence at small scales is ascribed to the halo triaxiality, our results indicate even stronger orientation dependence in the so-called two-halo regime, up to 100 Mpc h-1. The orientation dependence for the two-halo term is well approximated by a multiplicative shift of the amplitude and therefore a shift in the halo bias parameter value. The halo bias from the two-halo term can be overestimated or underestimated by up to {˜ } 30 per cent depending on the viewing angle, which translates into the bias in estimated halo masses by up to a factor of 2 from halo bias measurements. The orientation dependence at large scales originates from the anisotropic halo-matter correlation function, which has an elliptical shape with the axis ratio of ˜0.55 up to 100 Mpc h-1. We discuss potential impacts of halo orientation bias on other observables such as optically selected cluster samples and a clustering analysis of large-scale structure tracers such as quasars.

  13. 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

  14. 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.

  15. A density functional study on adsorption and dissociation of O 2 on Ir(1 0 0) surface

    Science.gov (United States)

    Erikat, I. A.; Hamad, B. A.; Khalifeh, J. M.

    2011-06-01

    The adsorption and the reaction barrier for the dissociation of O 2 on Ir(1 0 0) surface are studied using periodic self-consistent density functional theory (DFT) calculations. Dissociative adsorption is found to be energetically more favorable compared to molecular adsorption. Parallel approaches Prl1 and Prl2 on a hollow site with the same adsorption energy of -3.93 eV for both of them are found to have the most energetically preferred sites of adsorptions among all the studied cases. Hybridization between p-O 2 and d-metal orbitals is responsible for the dissociative adsorption. The minimum energy path is determined by using the nudge elastic band method (NEB). We found that the dissociation occurs immediately and very early in the dissociation path with a small activation barrier (0.26 eV), which means that molecular adsorption of O 2 on Ir(1 0 0) surface occurs at very low temperatures; this is consistent with previous experimental and theoretical studies on Ir surfaces.

  16. Charge Dynamics in near-Surface, Variable-Density Ensembles of Nitrogen-Vacancy Centers in Diamond.

    Science.gov (United States)

    Dhomkar, Siddharth; Jayakumar, Harishankar; Zangara, Pablo R; Meriles, Carlos A

    2018-06-13

    Although the spin properties of superficial shallow nitrogen-vacancy (NV) centers have been the subject of extensive scrutiny, considerably less attention has been devoted to studying the dynamics of NV charge conversion near the diamond surface. Using multicolor confocal microscopy, here we show that near-surface point defects arising from high-density ion implantation dramatically increase the ionization and recombination rates of shallow NVs compared to those in bulk diamond. Further, we find that these rates grow linearly, not quadratically, with laser intensity, indicative of single-photon processes enabled by NV state mixing with other defect states. Accompanying these findings, we observe NV ionization and recombination in the dark, likely the result of charge transfer to neighboring traps. Despite the altered charge dynamics, we show that one can imprint rewritable, long-lasting patterns of charged-initialized, near-surface NVs over large areas, an ability that could be exploited for electrochemical biosensing or to optically store digital data sets with subdiffraction resolution.

  17. Influence of current density on surface morphology and properties of pulse plated tin films from citrate electrolyte

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Ashutosh; Bhattacharya, Sumit; Das, Siddhartha; Das, Karabi, E-mail: karabi@metal.iitkgp.ernet.in

    2014-01-30

    Bulk polycrystalline tin films have been processed by pulse electrodeposition technique from a simple solution containing triammonium citrate and stannous chloride. The cathodic investigations have been carried out by galvanostatic methods. As deposited samples are characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). XRD analysis of the deposited films shows microcrystalline grains having β-Sn form. The surface morphology is very rough at lower current density, but becomes smooth at higher current density, and exhibits pyramid type morphology at all the current densities. The effect of current density on microhardness, melting behavior, and electrical resistivity are also reported here.

  18. 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.

  19. 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.

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

    International Nuclear Information System (INIS)

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

    2017-01-01

    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.

  1. Radial distributions of surface mass density and mass-to-luminosity ratio in spiral galaxies

    Science.gov (United States)

    Sofue, Yoshiaki

    2018-03-01

    We present radial profiles of the surface mass density (SMD) in spiral galaxies directly calculated using rotation curves of two approximations of flat-disk (SMD-F) and spherical mass distribution (SMD-S). The SMDs are combined with surface brightness using photometric data to derive radial variations of the mass-to-luminosity ratio (ML). It is found that the ML generally has a central peak or a plateau, and decreases to a local minimum at R ˜ 0.1-0.2 h, where R is the radius and h is the scale radius of optical disk. The ML, then, increases rapidly until ˜0.5 h, and is followed by gradual rise till ˜2 h, remaining at around ˜2 [M_{⊙} L^{-1}_{⊙}] in the w1 band (infrared λ3.4 μm) and ˜ 10 [M_⊙ L_⊙ ^{-1}] in the r band (λ6200-7500 Å). Beyond this radius, the ML increases steeply with approaching the observed edges at R ˜ 5 h, attaining to as high values as ˜20 in w1 and ˜ 10^2 [M_⊙ L_⊙ ^{-1}] in the r band, which are indicative of dominant dark matter. The general properties of the ML distributions will be useful for constraining cosmological formation models of spiral galaxies.

  2. Density functional theory study for the enhanced sulfur tolerance of Ni catalysts by surface alloying

    Science.gov (United States)

    Hwang, Bohyun; Kwon, Hyunguk; Ko, Jeonghyun; Kim, Byung-Kook; Han, Jeong Woo

    2018-01-01

    Sulfur compounds in fuels deactivate the surface of anode materials in solid oxide fuel cells (SOFCs), which adversely affect the long-term durability. To solve this issue, it is important to design new SOFC anode materials with high sulfur tolerance. Unfortunately, it is difficult to completely replace the traditional Ni anode owing to its outstanding reactivity with low cost. As an alternative, alloying Ni with transition metals is a practical strategy to enhance the sulfur resistance while taking advantage of Ni metal. Therefore, in this study, we examined the effects of transition metal (Cu, Rh, Pd, Ag, Pt, and Au) doping into a Ni catalyst on not only the adsorption of H2S, HS, S, and H but also H2S decomposition using density functional theory (DFT) calculations. The dopant metals were selected rationally by considering the stability of the Ni-based binary alloys. The interactions between sulfur atoms produced by H2S dissociation and the surface are weakened by the dopant metals at the topmost layer. In addition, the findings show that H2S dissociation can be suppressed by doping transition metals. It turns out that these effects are maximized in the Au-doped Ni catalyst. Our DFT results will provide useful insights into the design of sulfur-tolerant SOFC anode materials.

  3. Surface heat flow density at the Phlegrean Fields caldera (southern Italy)

    Energy Technology Data Exchange (ETDEWEB)

    Corrado, Gennardo [Naples Univ., Dept. of Geophysics and Volcanology, Naples (Italy); De Lorenzo, Salvatore; Mongelli, Francesco; Tramacere, Antonio; Zito, Gianmaria [Bari Univ., Dept. of Geology and Geophysics, Bari (Italy)

    1998-08-01

    The Phlegrean Fields areas is a Holocene caldera located west of Naples, southern Italy. The recent post caldera activity is characterised by several eruptive centers inside the collapsed areas. In order to investigate the still active volcanic processes, surface heat flow measurement were carried out in 1995 in 30 sites of the Phlegrean Fields and a heat flow map compiled. Filtering of the map reveals some well-defined anomalies superimposed on a general southward-increasing trend. Local anomalies are related to small magma bodies, whereas the observed general trend has been attributed to the effect of ground-water flow. This effect was calculated and removed. The undisturbed mean value of the surface heat flow density in the eastern sector is 149mW/m{sup 2}, which is above the regional value of 85mW/m{sup 2} assigned to the eastern part of the Tyrrhenian Sea, and which is probably influenced by a very large, deep magmatic body. (Author)

  4. Magnetic fields produced by rotating symmetrical bodies with homogeneous surface charge density

    International Nuclear Information System (INIS)

    Espejel-Morales, R; Murguía-Romero, G; Calles, A; Cabrera-Bravo, E; Morán-López, J L

    2016-01-01

    We present a numerical calculation for the stationary magnetic field produced by different rotating bodies with homogeneous and constant surface charge density. The calculation is done by superposing the magnetic field produced by a set of loops of current which mimic the magnetic field produced by belts of current defined by slices of fixed width. We consider the cases of a sphere, ellipsoids, open and closed cylinders and a combination of these in a dumbbell -like shell. We also plot their magnetic field lines using a technique that make use of the Runge–Kutta fourth-order method. Up to our knowledge, the case of closed cylinders was not calculated before. In contrast to previous results, we find that the magnetic field inside finite hollow bodies is homogeneous only in the case of a sphere. This is consequence of the fact that, for the sphere, the surface of any slice taken perpendicularly to the rotation axis, depends only on its thickness, like in the case of an infinite cylinder. (paper)

  5. Comparing Pyroclastic Density Current (PDC) deposits at Colima (Mexico) and Tungurahua (Ecuador) volcanoes

    Science.gov (United States)

    Goldstein, Fabian; Varley, Nick; Bustillos, Jorge; Kueppers, Ulrich; Lavallee, Yan; Dingwell, Donald B.

    2010-05-01

    Sudden transitions from effusive to explosive eruptive behaviour have been observed at several volcanoes. As a result of explosive activity, pyroclastic density currents represent a major threat to life and infrastructure, mostly due to their unpredictability, mass, and velocity. Difficulties in direct observation force us to deduce crucial information from their deposits. Here, we present data from field work performed in 2009 on primary deposits from recent explosive episodes at Volcán de Colima (Mexico) and Tungurahua (Ecuador). Volcán de Colima, located 40km away from the Capital city Colima with 300,000 inhabitants, has been active since 1999. Activity has been primarily characterized by the slow effusion of lava dome with the daily occurrence of episodic gas (and sometimes ash) explosion events. During a period of peak activity in 2005, explosive eruptions repeatedly destroyed the dome and column collapse resulted in several PDCs that travelled down the W, S, and SE flanks. Tungurahua looms over the 20,000 inhabitants of the city of Baños, located 5km away, and is considered one of the most active volcanoes in Ecuador. The most recent eruptive cycle began in 1999 and climaxed in July and August of 2006 with the eruptions of several PDCs that traveled down the western flanks, controlled by the hydrological network. During two field campaigns, we collected an extensive data set of porosity and grain size distribution on PDCs at both volcanoes. The deposits have been mapped in detail and the porosity distribution of clasts across the surface of the deposits has been measured at more than 30 sites (> 3.000 samples). Our porosity distribution data (mean porosity values range between 17 and 24%) suggests an influence of run out distance and lateral position. Preliminary results of grain size analysis of ash and lapilli (structures such as dunes, grain size distribution, and the observed damage to vegetation help depict the progression of the flow and its

  6. 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)

  7. 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.

  8. 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

  9. Origin of the quasiparticle peak in the spectral density of Cr(001) surfaces

    Science.gov (United States)

    Peters, L.; Jacob, D.; Karolak, M.; Lichtenstein, A. I.; Katsnelson, M. I.

    2017-12-01

    In the spectral density of Cr(001) surfaces, a sharp resonance close to the Fermi level is observed in both experiment and theory. For the physical origin of this peak, two mechanisms were proposed: a single-particle dz2 surface state renormalized by electron-phonon coupling and an orbital Kondo effect due to the degenerate dx z/dy z states. Despite several experimental and theoretical investigations, the origin is still under debate. In this work, we address this problem by two different approaches of the dynamical mean-field theory: first, by the spin-polarized T -matrix fluctuation exchange approximation suitable for weakly and moderately correlated systems; second, by the noncrossing approximation derived in the limit of weak hybridization (i.e., for strongly correlated systems) capturing Kondo-type processes. By using recent continuous-time quantum Monte Carlo calculations as a benchmark, we find that the high-energy features, everything except the resonance, of the spectrum are captured within the spin-polarized T -matrix fluctuation exchange approximation. More precisely, the particle-particle processes provide the main contribution. For the noncrossing approximation, it appears that spin-polarized calculations suffer from spurious behavior at the Fermi level. Then, we turned to non-spin-polarized calculations to avoid this unphysical behavior. By employing two plausible starting hybridization functions, it is observed that the characteristics of the resonance are crucially dependent on the starting point. It appears that only one of these starting hybridizations could result in an orbital Kondo resonance in the presence of a strong magnetic field like in the Cr(001) surface. It is for a future investigation to first resolve the unphysical behavior within the spin-polarized noncrossing approximation and then check for an orbital Kondo resonance.

  10. Catalytic hydrolysis of COS over CeO_2 (110) surface: A density functional theory study

    International Nuclear Information System (INIS)

    Song, Xin; Ning, Ping; Wang, Chi; Li, Kai; Tang, Lihong; Sun, Xin

    2017-01-01

    Graphical abstract: CeO_2 decreases the maximum energy barrier by 76.15 kcal/mol. H_2O plays a role as a bridge in the process of joint adsorption. Catalytic effect of CeO_2 in the hydrolysis of COS is mainly reflected on the C−O channel. - Highlights: • H_2O is easier adsorbed on the CeO_2 (110) surface than COS. • When COS and H_2O jointly adsorb on the CeO_2 (110) surface, the H_2O molecule plays a role as a bridge. • Ce−O−H bond can enhance the adsorption effect. • Catalytic effect of CeO_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_2 (110) surface using Dmol"3 model. The thermodynamic stability analysis for the suggested routes of COS hydrolysis to CO_2 and H_2S was evaluated. The absolute values of adsorption energy of H_2O-CeO_2 are higher than that of COS-CeO_2. Meanwhile, the adsorption energy and geometries show that H_2O is easier adsorbed on the surface of CeO_2 (110) than COS. H_2O plays a role as a bridge in the process of joint adsorption. H_2O forms more Ce−O−H groups on the CeO_2 (110) surface. CeO_2 decreases the maximum energy barrier by 76.15 kcal/mol. The migration of H from H_2O 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_2 can increase COS removal rate and prolong the 100% COS removal rate from 180 min to 210 min. The difference between Fe_2O_3 and CeO_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_2O to S in COS over CeO_2 decreases the energy barriers of hydrolysis reaction, and enhances the reaction activity of COS hydrolysis.

  11. 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...

  12. Comparative study of methods to measure the density of Cementious powders

    OpenAIRE

    Helsel, Michelle A.; Ferraris, Chiara F.; Bentz, Dale

    2015-01-01

    The accurate measurement of the density of hydraulic cement has an essential role in the determination of concrete mixture proportions. As more supplementary cementitious materials (SCM), such as fly ash, and slag, or cement replacements materials such as limestone and calcium carbonate are used in blended cements, knowledge of the density of each powder or of the blended cement would allow a more accurate calculation of the proportions of a concrete mixture by volume instead of by mass. The ...

  13. 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.

  14. Surface properties of AZ91 magnesium alloy after PEO treatment using molybdate salts and low current densities

    Energy Technology Data Exchange (ETDEWEB)

    Pezzato, Luca, E-mail: luca.pezzato@studenti.unipd.it [Department of Industrial Engineering, University of Padua, Via Marzolo 9, 35131 Padova (Italy); Brunelli, Katya [Department of Industrial Engineering, University of Padua, Via Marzolo 9, 35131 Padova (Italy); Napolitani, Enrico [MATIS-IMM-CNR and Dipartimento di Astronomia e Fisica, University of Padua, Via Marzolo 8, 35131 Padova (Italy); Magrini, Maurizio; Dabalà, Manuele [Department of Industrial Engineering, University of Padua, Via Marzolo 9, 35131 Padova (Italy)

    2015-12-01

    Graphical abstract: - Highlights: • Low concentrations of molybdate stopped PEO process at the first step. • High concentrations of molybdate produce the start of the second and third stages. • The layer after the first step is thin but dense and homogeneous. • The sample treated with low amount of molybdate is the one with best corrosion resistance. - Abstract: Plasma electrolytic oxidation (PEO) process is a recently developed electrochemical method used to produce on the surface of various metals oxide ceramic coatings that improve corrosion and wear properties of the substrate. In this work, PEO process was applied on AZ91 magnesium alloy using low current densities (0.05 A/cm{sup 2}) and an alkaline solution of silicates with different concentrations of sodium molybdate (0.3–3 g/l). The effect of the low current densities of process and of molybdate salts on the corrosion resistance of the coatings was studied with potentiodynamic polarization tests and electrochemical impedance spectroscopy (EIS) in chloride and sulfate environment. The morphology, the phases and the chemical composition of the coatings were examined using a scanning electron microscope equipped with EDS, X-ray diffraction, secondary ion mass spectrometry and X-ray photoelectron spectroscopy. The corrosion properties of the PEO coated samples were remarkably improved if compared with the uncoated samples. The addition of sodium molybdate, in determinate conditions, had a positive effect on the characteristics of the coatings in terms of corrosion resistance.

  15. Surface properties of AZ91 magnesium alloy after PEO treatment using molybdate salts and low current densities

    Science.gov (United States)

    Pezzato, Luca; Brunelli, Katya; Napolitani, Enrico; Magrini, Maurizio; Dabalà, Manuele

    2015-12-01

    Plasma electrolytic oxidation (PEO) process is a recently developed electrochemical method used to produce on the surface of various metals oxide ceramic coatings that improve corrosion and wear properties of the substrate. In this work, PEO process was applied on AZ91 magnesium alloy using low current densities (0.05 A/cm2) and an alkaline solution of silicates with different concentrations of sodium molybdate (0.3-3 g/l). The effect of the low current densities of process and of molybdate salts on the corrosion resistance of the coatings was studied with potentiodynamic polarization tests and electrochemical impedance spectroscopy (EIS) in chloride and sulfate environment. The morphology, the phases and the chemical composition of the coatings were examined using a scanning electron microscope equipped with EDS, X-ray diffraction, secondary ion mass spectrometry and X-ray photoelectron spectroscopy. The corrosion properties of the PEO coated samples were remarkably improved if compared with the uncoated samples. The addition of sodium molybdate, in determinate conditions, had a positive effect on the characteristics of the coatings in terms of corrosion resistance.

  16. Estimating the progression of muscle fatigue based on dependence between motor units using high density surface electromyogram.

    Science.gov (United States)

    Bingham, Adrian; Arjunan, Sridhar P; Kumar, Dinesh K

    2016-08-01

    In this study we have tested the hypothesis regarding the increase in synchronization with the onset of muscle fatigue. For this aim, we have investigated the difference in the synchronicity between high density surface electromyogram (sEMG) channels of the rested muscles and when at the limit of endurance. Synchronization was measured by computing and normalizing the mutual information between the sEMG signals recorded from the high-density array electrode locations. Ten volunteers (Age range: 21 and 35 years; Mean age = 26 years; Male = 6, Female = 4) participated in our experiment. The participants performed isometric dorsiflexion of their dominate foot at two levels of contraction; 40% and 80% of their maximum voluntary contraction (MVC) until task failure. During the experiment an array of 64 electrodes (16 by 4) placed over the TA parallel to the muscle fiber was used to record the HD-sEMG. Normalized Mutual Information (NMI) between electrodes was calculated using the HD-sEMG data and then analyzed. The results show that that the average NMI of the TA significantly increased during fatigue at both levels of contraction. There was a statistically significant difference between NMI of the rested muscle compared with it being at the point of task failure.

  17. Surface modification of TC4 titanium alloy by high current pulsed electron beam (HCPEB) with different pulsed energy densities

    International Nuclear Information System (INIS)

    Gao, Yu-kui

    2013-01-01

    Highlights: •The hardness changes were determined by nanoindention method. •The surface integrity changes were investigated by different techniques. •The mechanism was analyzed based on AFM and TEM investigations. -- Abstract: Surface changes including surface topography and nanohardness distribution along surface layer were investigated for TC4 titanium alloy by different energy densities of high current pulsed electron beam (HCPEB). The surface topography was characterized by SEM and AFM, and cross-sectional TEM observation was performed to reveal the surface modification mechanism of TC4 titanium alloy by HCPEB. The surface roughness was modified by HCPEB and the polishing mechanism was analyzed by studying the cross section microstructure of electron beam treated specimens by SEM. The fine grain structure inherited from the rapid solidification of the melted layer as well as the strain hardening of the sub-surface are two of the factors responsible the increase in nanohardness

  18. Optimization of cellulose nanocrystal length and surface charge density through phosphoric acid hydrolysis

    Science.gov (United States)

    Vanderfleet, Oriana M.; Osorio, Daniel A.; Cranston, Emily D.

    2017-12-01

    Cellulose nanocrystals (CNCs) are emerging nanomaterials with a large range of potential applications. CNCs are typically produced through acid hydrolysis with sulfuric acid; however, phosphoric acid has the advantage of generating CNCs with higher thermal stability. This paper presents a design of experiments approach to optimize the hydrolysis of CNCs from cotton with phosphoric acid. Hydrolysis time, temperature and acid concentration were varied across nine experiments and a linear least-squares regression analysis was applied to understand the effects of these parameters on CNC properties. In all but one case, rod-shaped nanoparticles with a high degree of crystallinity and thermal stability were produced. A statistical model was generated to predict CNC length, and trends in phosphate content and zeta potential were elucidated. The CNC length could be tuned over a relatively large range (238-475 nm) and the polydispersity could be narrowed most effectively by increasing the hydrolysis temperature and acid concentration. The CNC phosphate content was most affected by hydrolysis temperature and time; however, the charge density and colloidal stability were considered low compared with sulfuric acid hydrolysed CNCs. This study provides insight into weak acid hydrolysis and proposes `design rules' for CNCs with improved size uniformity and charge density. This article is part of a discussion meeting issue `New horizons for cellulose nanotechnology'.

  19. THE INITIAL MASS FUNCTION AND THE SURFACE DENSITY PROFILE OF NGC 6231

    Energy Technology Data Exchange (ETDEWEB)

    Sung, Hwankyung [Department of Astronomy and Space Science, Sejong University, 98, Kunja-dong, Kwangjin-gu, Seoul 143-747 (Korea, Republic of); Sana, Hugues [Astronomical Institute ' Anton Pannekeok' , Amsterdam University, Science Park 904, 1098-XH Amsterdam (Netherlands); Bessell, Michael S., E-mail: sungh@sejong.ac.kr, E-mail: H.Sana@uva.nl, E-mail: bessell@mso.anu.edu.au [Research School of Astronomy and Astrophysics, Australian National University, MSO, Cotter Road, Weston, ACT 2611 (Australia)

    2013-02-01

    We have performed new wide-field photometry of the young open cluster NGC 6231 to study the shape of the initial mass function (IMF) and mass segregation. We also investigated the reddening law toward NGC 6231 from optical to mid-infrared color excess ratios, and found that the total-to-selective extinction ratio is R{sub V} = 3.2, which is very close to the normal value. But many early-type stars in the cluster center show large color excess ratios. We derived the surface density profiles of four member groups, and found that they reach the surface density of field stars at about 10', regardless of stellar mass. The IMF of NGC 6231 is derived for the mass range 0.8-45 M{sub Sun }. The slope of the IMF of NGC 6231 ({Gamma} = -1.1 {+-} 0.1) is slightly shallower than the canonical value, but the difference is marginal. In addition, the mass function varies systematically, and is a strong function of radius-it is very shallow at the center, and very steep at the outer ring suggesting the cluster is mass segregated. We confirm the mass segregation for the massive stars (m {approx}> 8 M{sub Sun }) by a minimum spanning tree analysis. Using a Monte Carlo method, we estimate the total mass of NGC 6231 to be about 2.6 ({+-} 0.6) Multiplication-Sign 10{sup 3} M{sub Sun }. We constrain the age of NGC 6231 by comparison with evolutionary isochrones. The age of the low-mass stars ranges from 1 to 7 Myr with a slight peak at 3 Myr. However, the age of the high-mass stars depends on the adopted models and is 3.5 {+-} 0.5 Myr from the non-rotating or moderately rotating models of Brott et al. as well as the non-rotating models of Ekstroem et al. But the age is 4.0-7.0 Myr if the rotating models of Ekstroem et al. are adopted. This latter age is in excellent agreement with the timescale of ejection of the high-mass runaway star HD 153919 from NGC 6231, albeit the younger age cannot be entirely excluded.

  20. Low energy level density and surface instabilities in heavy transition nuclei

    International Nuclear Information System (INIS)

    Wieclawik, W. de; Foucher, R.; Dionisio, J.S.; Vieu, C.; Hoglund, A.; Watzig, W.

    1975-01-01

    A statistical analysis of Au, Pt, Hg nuclear levels was performed with Ericson's method. The odd mass gold experimental number of levels distributions are compared to the theoretical distributions corresponding to vibrational (Alaga and Kisslinger-Sorensen) and rotational (Stephens, Meyer-ter-Vehn) models. The Alaga model gives the most complete description of 193 Au, 195 Au levels and fits the lowest part of Gilbert-Cameron high energy distributions (deduced from the statistical model and neutron capture data). The Ericson's method shows other interesting features of Pt and Hg isotopes (i.e. level density dependence on nuclear shape and pairing correlations, evidence for phase transitions). Consequently, this method is a useful tool for guiding experimental as well as theoretical investigations of transition nuclei [fr

  1. 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.

  2. Effect of argon implantation on solid-state dewetting: control of size and surface density of silicon nanocrystals.

    Science.gov (United States)

    Almadori, Y; Borowik, Ł; Chevalier, N; Barbé, J-C

    2017-01-27

    Thermally induced solid-state dewetting of ultra-thin films on insulators is a process of prime interest, since it is capable of easily forming nanocrystals. If no particular treatment is performed to the film prior to the solid-state dewetting, it is already known that the size, the shape and the density of nanocrystals is governed by the initial film thickness. In this paper, we report a novel approach to control the size and the surface density of silicon nanocrystals based on an argon-implantation preliminary surface treatment. Using 7.5 nm thin layers of silicon, we show that increasing the implantation dose tends to form smaller silicon nanocrystals with diameter and height lower than 50 nm and 30 nm, respectively. Concomitantly, the surface density is increased by a factor greater than 20, going from 5 μm -2 to values over 100 μm -2 .

  3. Computation of Surface Laplacian for tri-polar ring electrodes on high-density realistic geometry head model.

    Science.gov (United States)

    Junwei Ma; Han Yuan; Sunderam, Sridhar; Besio, Walter; Lei Ding

    2017-07-01

    Neural activity inside the human brain generate electrical signals that can be detected on the scalp. Electroencephalograph (EEG) is one of the most widely utilized techniques helping physicians and researchers to diagnose and understand various brain diseases. Due to its nature, EEG signals have very high temporal resolution but poor spatial resolution. To achieve higher spatial resolution, a novel tri-polar concentric ring electrode (TCRE) has been developed to directly measure Surface Laplacian (SL). The objective of the present study is to accurately calculate SL for TCRE based on a realistic geometry head model. A locally dense mesh was proposed to represent the head surface, where the local dense parts were to match the small structural components in TCRE. Other areas without dense mesh were used for the purpose of reducing computational load. We conducted computer simulations to evaluate the performance of the proposed mesh and evaluated possible numerical errors as compared with a low-density model. Finally, with achieved accuracy, we presented the computed forward lead field of SL for TCRE for the first time in a realistic geometry head model and demonstrated that it has better spatial resolution than computed SL from classic EEG recordings.

  4. Duration of observation required in detecting fasciculation potentials in amyotrophic lateral sclerosis using high-density surface EMG

    Directory of Open Access Journals (Sweden)

    Zhou Ping

    2012-10-01

    Full Text Available Abstract Background High-density surface electromyography (HD-SEMG has recently emerged as a potentially useful tool in the evaluation of amyotrophic lateral sclerosis (ALS. This study addresses a practical constraint that arises when applying HD-SEMG for supporting the diagnosis of ALS; specifically, how long the surface EMG should be recorded before one can be confident that fasciculation potentials (FPs are absent in a muscle being tested. Methods HD-SEMG recordings of 29 muscles from 11 ALS patients were analyzed. We used the distribution of intervals between FPs, and estimated the observation duration needed to record from one to five FPs with a probability approaching unity. Such an approach was previously tested by Mills with a concentric needle electrode. Results We found that the duration of recording was up to 70 s in order to record a single FP with a probability approaching unity. Increasing recording time to 2 minutes, the probability of recording five FPs approached approximately 0.95. Conclusions HD-SEMG appears to be a suitable method for capturing FPs comparable to intramuscular needle EMG.

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

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, PengFei; Qiu, Aici [State Key Laboratory of Electrical Insulation and Power Equipment, Xi' an Jiaotong University, Xi' an 710049 (China); State Key Laboratory of Intense Pulse Radiation of Simulation and Effect, Northwest Institute of Nuclear Technology, Xi' an 710024 (China); Hu, Yang; Yang, HaiLiang; Sun, Jiang; Wang, Liangping; Cong, Peitian [State Key Laboratory of Intense Pulse Radiation of Simulation and Effect, Northwest Institute of Nuclear Technology, Xi' an 710024 (China)

    2016-03-15

    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{sup 21}/cm{sup 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).

  6. Nonlinear dielectric thin films for high-power electric storage with energy density comparable with electrochemical supercapacitors.

    Science.gov (United States)

    Yao, Kui; Chen, Shuting; Rahimabady, Mojtaba; Mirshekarloo, Meysam Sharifzadeh; Yu, Shuhui; Tay, Francis Eng Hock; Sritharan, Thirumany; Lu, Li

    2011-09-01

    Although batteries possess high energy storage density, their output power is limited by the slow movement of charge carriers, and thus capacitors are often required to deliver high power output. Dielectric capacitors have high power density with fast discharge rate, but their energy density is typically much lower than electrochemical supercapacitors. Increasing the energy density of dielectric materials is highly desired to extend their applications in many emerging power system applications. In this paper, we review the mechanisms and major characteristics of electric energy storage with electrochemical supercapacitors and dielectric capacitors. Three types of in-house-produced ferroic nonlinear dielectric thin film materials with high energy density are described, including (Pb(0.97)La(0.02))(Zr(0.90)Sn(0.05)Ti(0.05))O(3) (PLZST) antiferroelectric ceramic thin films, Pb(Zn(1/3)Nb(2/3))O(3-)Pb(Mg(1/3)Nb(2/3))O(3-)PbTiO(3) (PZN-PMN-PT) relaxor ferroelectric ceramic thin films, and poly(vinylidene fluoride) (PVDF)-based polymer blend thin films. The results showed that these thin film materials are promising for electric storage with outstandingly high power density and fairly high energy density, comparable with electrochemical supercapacitors.

  7. Estimation of the exchange current density and comparative analysis of morphology of electrochemically produced lead and zinc deposits

    Directory of Open Access Journals (Sweden)

    Nikolić Nebojša D.

    2017-01-01

    Full Text Available The processes of lead and zinc electrodeposition from the very dilute electrolytes were compared by the analysis of polarization characteristics and by the scanning electron microscopic (SEM analysis of the morphology of the deposits obtained in the galvanostatic regime of electrolysis. The exchange current densities for lead and zinc were estimated by comparison of experimentally obtained polarization curves with the simulated ones obtained for the different the exchange current density to the limiting diffusion current density ratios. Using this way for the estimation of the exchange current density, it is shown that the exchange current density for Pb was more than 1300 times higher than the one for Zn. In this way, it is confirmed that the Pb electrodeposition processes are considerably faster than the Zn electrodeposition processes. The difference in the rate of electrochemical processes was confirmed by a comparison of morphologies of lead and zinc deposits obtained at current densities which corresponded to 0.25 and 0.50 values of the limiting diffusion current densities. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. 172046

  8. Surface charge density determines the efficiency of cationic gemini surfactant based lipofection.

    Science.gov (United States)

    Ryhänen, Samppa J; Säily, Matti J; Paukku, Tommi; Borocci, Stefano; Mancini, Giovanna; Holopainen, Juha M; Kinnunen, Paavo K J

    2003-01-01

    The efficiencies of the binary liposomes composed of 1,2-dimyristoyl-sn-glycero-3-phosphocholine and cationic gemini surfactant, (2S,3R)-2,3-dimethoxy-1,4-bis(N-hexadecyl-N,N-dimethylammonium)butane dibromide as transfection vectors, were measured using the enhanced green fluorescent protein coding plasmid and COS-1 cells. Strong correlation between the transfection efficiency and lipid stoichiometry was observed. Accordingly, liposomes with X(SR-1) > or = 0.50 conveyed the enhanced green fluorescent protein coding plasmid effectively into cells. The condensation of DNA by liposomes with X(SR-1) > 0.50 was indicated by static light scattering and ethidium bromide intercalation assay, whereas differential scanning calorimetry and fluorescence anisotropy of diphenylhexatriene revealed stoichiometry dependent reorganization in the headgroup region of the liposome bilayer, in alignment with our previous Langmuir-balance study. Surface charge density and the organization of positive charges appear to determine the mode of interaction of DNA with (2S,3R)-2,3-dimethoxy-1,4-bis(N-hexadecyl-N,N-dimethylammonium)butane dibromide/1,2-dimyristoyl-sn-glycero-3-phosphocholine liposomes, only resulting in DNA condensation when X(SR-1) > 0.50. Condensation of DNA in turn seems to be required for efficient transfection.

  9. 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.

  10. 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.

  11. Effects of Cu intercalation on the graphene/Ni(111) surface: density-functional calculations

    International Nuclear Information System (INIS)

    Kwon, Se Gab; Kang, Myung Ho

    2012-01-01

    The Cu-intercalated graphene/Ni(111) surface has been studied by using density-functional theory calculations. We find that (1) the intercalation-induced decoupling between graphene and the Ni(111) substrate begins sharply at a Cu coverage of about 0.75 ML, (2) at the optimal Cu coverage of 1 ML, graphene recovers an almost ideal Dirac-cone band structure with no band gap, and (3) the Dirac point is located at 0.17 eV below the Fermi level, indicating a small charge transfer from the substrate. Cu thus plays essentially the same role as Au in realizing quasi-free-standing graphene by intercalation. Our charge character analysis shows that the Dirac-cone bands near the Fermi level reveal a weakening of their π character when crossing the Ni d bands, suggesting that the resulting low Dirac-cone intensity could possibly be the origin of the recent photoemission report of a relatively large band gap of 0.18 eV.

  12. 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)

  13. 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.

  14. Controlling the surface density of DNA on gold by electrically induced desorption.

    Science.gov (United States)

    Arinaga, Kenji; Rant, Ulrich; Knezević, Jelena; Pringsheim, Erika; Tornow, Marc; Fujita, Shozo; Abstreiter, Gerhard; Yokoyama, Naoki

    2007-10-31

    We report on a method to control the packing density of sulfur-bound oligonucleotide layers on metal electrodes by electrical means. In a first step, a dense nucleic acid layer is deposited by self-assembly from solution; in a second step, defined fractions of DNA molecules are released from the surface by applying a series of negative voltage cycles. Systematic investigations of the influence of the applied electrode potentials and oligonucleotide length allow us to identify a sharp desorption onset at -0.65 V versus Ag/AgCl, which is independent of the DNA length. Moreover, our results clearly show the pronounced influence of competitive adsorbents in solution on the desorption behavior, which can prevent the re-adsorption of released DNA molecules, thereby enhancing the desorption efficiency. The method is fully bio-compatible and can be employed to improve the functionality of DNA layers. This is demonstrated in hybridization experiments revealing almost perfect yields for electrically "diluted" DNA layers. The proposed control method is extremely beneficial to the field of DNA-based sensors.

  15. Fluorescence properties of dansyl groups covalently bonded to the surface of oxidatively functionalized low-density polyethylene film

    Science.gov (United States)

    Holmes-Farley, S. R.; Whitesides, G. M.

    1985-12-01

    Brief oxidation of low-density polyethylene film with chromic acid in aqueous sulfuric acid introduced carboxylic acid and ketone and/or aldehyde groups onto the surface of the film. The carboxylic acid moieties can be used to attach more complex functionality to the polymer surface. We are developing this surface-functionalized polyethylene (named polyethylene carboxylic acid, PE-CO2H, to emphasize the functional group that dominates its surface properties) as a substrate with which to study problems in organic surface chemistry--especially wetting, polymer surface reconstruction, and adhesion--using physical-organic techniques. This document describes the preparation, characterization, and fluorescence properties of derivatives of PE-CO2H in which the Dansyl (5-dimethylaminonaphthalene-1-sulfonyl) group has been covalently attached by amide links to the surface carbonyl moieties.

  16. 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...

  17. 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 machin......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...

  18. 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.

  19. 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...

  20. 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) for a...

  1. The SAMI Galaxy Survey: a new method to estimate molecular gas surface densities from star formation rates

    Science.gov (United States)

    Federrath, Christoph; Salim, Diane M.; Medling, Anne M.; Davies, Rebecca L.; Yuan, Tiantian; Bian, Fuyan; Groves, Brent A.; Ho, I.-Ting; Sharp, Robert; Kewley, Lisa J.; Sweet, Sarah M.; Richards, Samuel N.; Bryant, Julia J.; Brough, Sarah; Croom, Scott; Scott, Nicholas; Lawrence, Jon; Konstantopoulos, Iraklis; Goodwin, Michael

    2017-07-01

    Stars form in cold molecular clouds. However, molecular gas is difficult to observe because the most abundant molecule (H2) lacks a permanent dipole moment. Rotational transitions of CO are often used as a tracer of H2, but CO is much less abundant and the conversion from CO intensity to H2 mass is often highly uncertain. Here we present a new method for estimating the column density of cold molecular gas (Σgas) using optical spectroscopy. We utilize the spatially resolved Hα maps of flux and velocity dispersion from the Sydney-AAO Multi-object Integral field spectrograph (SAMI) Galaxy Survey. We derive maps of Σgas by inverting the multi-freefall star formation relation, which connects the star formation rate surface density (ΣSFR) with Σgas and the turbulent Mach number (M). Based on the measured range of ΣSFR = 0.005-1.5 {M_{⊙} yr^{-1} kpc^{-2}} and M=18-130, we predict Σgas = 7-200 {M_{⊙} pc^{-2}} in the star-forming regions of our sample of 260 SAMI galaxies. These values are close to previously measured Σgas obtained directly with unresolved CO observations of similar galaxies at low redshift. We classify each galaxy in our sample as 'star-forming' (219) or 'composite/AGN/shock' (41), and find that in 'composite/AGN/shock' galaxies the average ΣSFR, M and Σgas are enhanced by factors of 2.0, 1.6 and 1.3, respectively, compared to star-forming galaxies. We compare our predictions of Σgas with those obtained by inverting the Kennicutt-Schmidt relation and find that our new method is a factor of 2 more accurate in predicting Σgas, with an average deviation of 32 per cent from the actual Σgas.

  2. 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.

  3. Anti-IL-5 attenuates activation and surface density of β2-integrins on circulating eosinophils after segmental antigen challenge

    Science.gov (United States)

    Johansson, Mats W.; Gunderson, Kristin A.; Kelly, Elizabeth A. B.; Denlinger, Loren C.; Jarjour, Nizar N.; Mosher, Deane F.

    2013-01-01

    Background IL-5 activates αMβ2 integrin on blood eosinophils in vitro. Eosinophils in bronchoalveolar lavage (BAL) following segmental antigen challenge have activated β2-integrins. Objective To identify roles for IL-5 in regulating human eosinophil integrins in vivo. Methods Blood and BAL eosinophils were analyzed by flow cytometry in ten subjects with allergic asthma who underwent a segmental antigen challenge protocol before and after anti-IL-5 administration. Results Blood eosinophil reactivity with monoclonal antibody (mAb) KIM-127, which recognizes partially activated β2-integrins, was decreased after anti-IL-5. Before anti-IL-5, surface densities of blood eosinophil β2, αM, and αL integrin subunits increased modestly post-challenge. After anti-IL-5, such increases did not occur. Before or after anti-IL-5, surface densities of β2,αM, αL, and αD and reactivity with KIM-127 and mAb CBRM1/5, which recognizes high-activity αMβ2, were similarly high on BAL eosinophils 48 h post-challenge. Density and activation state of β1-integrins on blood and BAL eosinophils were not impacted by anti-IL-5, even though anti-IL-5 ablated a modest post-challenge increase on blood or BAL eosinophils of P-selectin glycoprotein ligand-1 (PSGL-1), a receptor for P-selectin that causes activation of β1-integrins. Forward scatter of blood eosinophils post-challenge was less heterogeneous and on the average decreased after anti-IL-5; however, anti-IL-5 had no effect on the decreased forward scatter of eosinophils in post-challenge BAL compared to eosinophils in blood. Blood eosinophil KIM-127 reactivity at the time of challenge correlated with the percentage of eosinophils in BAL post-challenge. Conclusion and Clinical Relevance IL-5 supports a heterogeneous population of circulating eosinophils with partially activated β2-integrins and is responsible for upregulation of β2-integrins and PSGL-1 on circulating eosinophils following segmental antigen challenge but has

  4. 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.

  5. 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

    al., 2008; Logsdon, 2012; Liu et al., 2014). Freeze-thaw processes alter surface density and arrangement seasonally (Staricka and Benoit , 1995... Ma , L., L.R. Ahuja, B.T. Nolan, R.W. Malone, T.J. Trout, and Z. Qi. 2012. Root zone water quality model (RZWQM2): model use, calibration, and

  6. 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.

  7. 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...

  8. Microvessel density compared with the Chalkley count in a prognostic study of angiogenesis in breast cancer patients

    DEFF Research Database (Denmark)

    Hansen, S; Sørensen, F B; Vach, W

    2004-01-01

    Evaluation of angiogenesis by intratumoral vessel profiles can be performed by different methods. The aim of this study was to investigate the prognostic value of estimates obtained by the intratumoral microvessel density (MVD) method and then to compare with corresponding estimates obtained...

  9. 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.

  10. Motor unit properties of biceps brachii in chronic stroke patients assessed with high-density surface EMG

    NARCIS (Netherlands)

    Kallenberg, L.A.C.; Hermens, Hermanus J.

    2009-01-01

    The aim of this study was to investigate motor unit (MU) characteristics of the biceps brachii in post-stroke patients, using high-density surface electromyography (sEMG). Eighteen chronic hemiparetic stroke patients took part. The Fugl-Meyer score for the upper extremity was assessed. Subjects

  11. A Method for Absolute Determination of the Surface Areal Density of Functional Groups in Organic Thin Films

    Energy Technology Data Exchange (ETDEWEB)

    Min, Hyegeun; Son, Jin Gyeong; Kim, Jeong Won; Yu, Hyunung; Lee, Tae Geol; Moon, Dae Won [Korea Research Institute of Standards and Science, Daejeon (Korea, Republic of)

    2014-03-15

    To develop a methodology for absolute determination of the surface areal density of functional groups on organic and bio thin films, medium energy ion scattering (MEIS) spectroscopy was utilized to provide references for calibration of X-ray photoelectron spectroscopy (XPS) or Fourier transformation-infrared (FT-IR) intensities. By using the MEIS, XPS, and FT-IR techniques, we were able to analyze the organic thin film of a Ru dye compound (C{sub 58}H{sub 86}O{sub 8}N{sub 8}S{sub 2}Ru), which consists of one Ru atom and various stoichiometric functional groups. From the MEIS analysis, the absolute surface areal density of Ru atoms (or Ru dye molecules) was determined. The surface areal densities of stoichiometric functional groups in the Ru dye compound were used as references for the calibration of XPS and FT-IR intensities for each functional group. The complementary use of MEIS, XPS, and FT-IR to determine the absolute surface areal density of functional groups on organic and bio thin films will be useful for more reliable development of applications based on organic thin films in areas such as flexible displays, solar cells, organic sensors, biomaterials, and biochips.

  12. 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...

  13. 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 ...

  14. 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...

  15. Density, viscosity, and surface tension of synthesis grade imidazolium,pyridinium, and pyrrolidinium based room temperature ionic liquids

    NARCIS (Netherlands)

    Galan Sanchez, L.M.; Espel, J.R.; Onink, S.A.F.; Meindersma, G.W.; Haan, de A.B.

    2009-01-01

    Density, viscosity, and surface tension data sets of 13 ionic liquids formed by imidazolium, pyridinium, or pyrrolidinium cations paired with dicyanamide (DCA), tetrafluoroborate (BF4¯), thiocyanate (SCN¯),methylsulfate (MeSO4¯), and trifluoroacetate (TFA) anions are reported. The properties were

  16. 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)

  17. A Comparative Study of Collagen Matrix Density Effect on Endothelial Sprout Formation Using Experimental and Computational Approaches.

    Science.gov (United States)

    Shamloo, Amir; Mohammadaliha, Negar; Heilshorn, Sarah C; Bauer, Amy L

    2016-04-01

    A thorough understanding of determining factors in angiogenesis is a necessary step to control the development of new blood vessels. Extracellular matrix density is known to have a significant influence on cellular behaviors and consequently can regulate vessel formation. The utilization of experimental platforms in combination with numerical models can be a powerful method to explore the mechanisms of new capillary sprout formation. In this study, using an integrative method, the interplay between the matrix density and angiogenesis was investigated. Owing the fact that the extracellular matrix density is a global parameter that can affect other parameters such as pore size, stiffness, cell-matrix adhesion and cross-linking, deeper understanding of the most important biomechanical or biochemical properties of the ECM causing changes in sprout morphogenesis is crucial. Here, we implemented both computational and experimental methods to analyze the mechanisms responsible for the influence of ECM density on the sprout formation that is difficult to be investigated comprehensively using each of these single methods. For this purpose, we first utilized an innovative approach to quantify the correspondence of the simulated collagen fibril density to the collagen density in the experimental part. Comparing the results of the experimental study and computational model led to some considerable achievements. First, we verified the results of the computational model using the experimental results. Then, we reported parameters such as the ratio of proliferating cells to migrating cells that was difficult to obtain from experimental study. Finally, this integrative system led to gain an understanding of the possible mechanisms responsible for the effect of ECM density on angiogenesis. The results showed that stable and long sprouts were observed at an intermediate collagen matrix density of 1.2 and 1.9 mg/ml due to a balance between the number of migrating and proliferating

  18. 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.

  19. 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.

  20. Model-compared RGU-photometric space-densities in the direction to M 5 (l = 40, b = +470)

    International Nuclear Information System (INIS)

    Fenkart, R.; Karaali, S.

    1990-01-01

    In the process of rounding off the results homogeneously obtained within the model-comparison phase of the Basle Halo Program, space densities of both photometric populations, I and II, have been derived, for late-type giants and for main-sequence stars with +3 m m , in a field close to the globular cluster M 5, according to the RGU-photometric Basle method. Compared to the density gradients predicted by the standard set of five multi-component models, used since the beginning of this phase, they confirm the existence of a Galactic Thick Disk component, in this direction, too

  1. Areal density evolution of isolated surface perturbations at the onset of x-ray ablation Richtmyer-Meshkov growth

    Energy Technology Data Exchange (ETDEWEB)

    Loomis, E. N.; Batha, S. H. [Los Alamos National Laboratory, Los Alamos, New Mexico 87544 (United States); Braun, D.; Sorce, C.; Landen, O. L. [Lawrence Livermore National Laboratory, Livermore, California 95281 (United States)

    2011-09-15

    Isolated defects on inertial confinement fusion ignition capsules are a concern as defects taller than a few hundred nanometers are calculated to form jets of high-Z material, which enter the main fuel. If this mixing of high-Z material is not controlled, a serious degradation in thermonuclear burn can occur. A path towards controlling the growth of defects on the outer surface of plastic capsules is currently under development, but requires accurate predictions of defect evolution driven by the early time ablative Richtmyer-Meshkov (RM) effect. The chief uncertainty is the Equation of State (EOS) for polystyrene and its effect on ablative RM. We report on measurements of the growth of isolated defects made at the onset of ablative RM oscillations driven by x-ray ablation to differentiate between EOS models used in design calculations. Experiments at the OMEGA laser [T. R. Boehly et al., Opt. Commun. 133, 495 (1997)] used on-axis area backlighting radiography and x-ray framing cameras to determine bump areal densities at discrete times. Bumps 12 and 14 {mu}m tall and 33 {mu}m FWHM were found to grow to 2 x their initial areal density by 3 ns after the start of the drive laser pulse. Shock speed measurements established target conditions resulting from the ablation process. The tabular LEOS 5310 [D. Young and E. Corey, J. Appl. Phys. 78, 3748 (1995)] model shows good agreement with measured shock speeds and bump growth whereas the QEOS model [R. More et al., Phys. Fluids 31, 3059 (1988)] over predicts shock speed and under predicts bump growth by 6x. Differences in ablative RM behavior were also found for x-ray ablation compared to laser ablation, which result in an overestimation (or non-existence) of oscillation frequency for x-ray ablation as predicted by theory.

  2. Lower gray matter density and functional connectivity in the anterior insula in smokers compared with never smokers.

    Science.gov (United States)

    Stoeckel, Luke E; Chai, Xiaoqian J; Zhang, Jiahe; Whitfield-Gabrieli, Susan; Evins, A Eden

    2016-07-01

    Although nicotine addiction is characterized by both structural and functional abnormalities in brain networks involved in salience and cognitive control, few studies have integrated these data to understand how these abnormalities may support addiction. This study aimed to (1) evaluate gray matter density and functional connectivity of the anterior insula in cigarette smokers and never smokers and (2) characterize how differences in these measures were related to smoking behavior. We compared structural magnetic resonance imaging (MRI) (gray matter density via voxel-based morphometry) and seed-based functional connectivity MRI data in 16 minimally deprived smokers and 16 matched never smokers. Compared with controls, smokers had lower gray matter density in left anterior insula extending into inferior frontal and temporal cortex. Gray matter density in this region was inversely correlated with cigarettes smoked per day. Smokers exhibited negative functional connectivity (anti-correlation) between the anterior insula and regions involved in cognitive control (left lPFC) and semantic processing/emotion regulation (lateral temporal cortex), whereas controls exhibited positive connectivity between these regions. There were differences in the anterior insula, a central region in the brain's salience network, when comparing both volumetric and functional connectivity data between cigarette smokers and never smokers. Volumetric data, but not the functional connectivity data, were also associated with an aspect of smoking behavior (daily cigarettes smoked). © 2015 Society for the Study of Addiction.

  3. Lower grey matter density and functional connectivity in the anterior insula in smokers compared to never-smokers

    Science.gov (United States)

    Stoeckel, Luke E.; Chai, Xiaoqian J.; Zhang, Jiahe; Whitfield-Gabrieli, Susan; Evins, A. Eden

    2015-01-01

    Rationale While nicotine addiction is characterized by both structural and functional abnormalities in brain networks involved in salience and cognitive control, few studies have integrated these data to understand how these abnormalities may support addiction. Objectives (1) To evaluate grey matter density and functional connectivity of the anterior insula in cigarette smokers and never-smokers and (2) characterize how differences in these measures related to smoking behavior. Methods We compared structural MRI (grey matter density via voxel-based morphometry) and seed-based functional connectivity MRI data in 16 minimally deprived smokers and 16 matched never-smokers. Results Compared to controls, smokers had lower grey matter density in left anterior insula extending into inferior frontal and temporal cortex. Grey matter density in this region was inversely correlated with cigarettes smoked per day. Smokers exhibited negative functional connectivity (anti-correlation) between the anterior insula and regions involved in cognitive control (left lateral prefrontal cortex) and semantic processing / emotion regulation (lateral temporal cortex), whereas controls exhibited positive connectivity between these regions. Conclusions There were differences in the anterior insula, a central region in the brain’s salience network, when comparing both volumetric and functional connectivity data between cigarette smokers and never smokers. Volumetric data, but not the functional connectivity data, was also associated with an aspect of smoking behavior (daily cigarettes smoked). PMID:25990865

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

    Science.gov (United States)

    Cooper, Matthew G.; Smith, Laurence C.; Rennermalm, Asa K.; Miège, Clément; Pitcher, Lincoln H.; Ryan, Jonathan C.; Yang, Kang; Cooley, Sarah W.

    2018-03-01

    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 (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.

  5. Measurements relating fire radiative energy density and surface fuel consumption - RxCADRE 2011 and 2012

    Science.gov (United States)

    Andrew T. Hudak; Matthew B. Dickinson; Benjamin C. Bright; Robert L. Kremens; E. Louise Loudermilk; Joseph J. O' Brien; Benjamin S. Hornsby; Roger D. Ottmar

    2016-01-01

    Small-scale experiments have demonstrated that fire radiative energy is linearly related to fuel combusted but such a relationship has not been shown at the landscape level of prescribed fires. This paper presents field and remotely sensed measures of pre-fire fuel loads, consumption, fire radiative energy density (FRED) and fire radiative power flux density (FRFD),...

  6. Effect of hydrogen addition on burning rate and surface density of turbulent lean premixed methane-air flames

    International Nuclear Information System (INIS)

    Guo, H.; Tayebi, B.; Galizzi, C.; Escudie, D.

    2009-01-01

    Hydrogen (H 2 ) is a clean burning component, but relatively expensive. Mixing a small amount of hydrogen with other fuels is an effective way to use H 2 . H 2 enriched combustion significantly improves fuel efficiency and reduces pollutant (nitrogen oxide and particulate matter) emissions. This presentation discussed the effect of hydrogen addition on burning rate and surface density of turbulent lean premixed methane-air flames. The presentation discussed flame configuration; the experimental methodology using laser tomography; and results for typical images, burning velocity, ratio of turbulent to laminar burning velocities, flame surface density, curvature, flame brush thickness, and integrated flame surface area. It was concluded that the increase of turbulent burning velocity was faster than that of laminar burning velocity, which contradicted traditional theory. figs.

  7. 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

  8. 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.

  9. 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.

  10. Evaluation of mechanism of cold atmospheric pressure plasma assisted polymerization of acrylic acid on low density polyethylene (LDPE) film surfaces: Influence of various gaseous plasma pretreatment

    Science.gov (United States)

    Ramkumar, M. C.; Pandiyaraj, K. Navaneetha; Arun Kumar, A.; Padmanabhan, P. V. A.; Uday Kumar, S.; Gopinath, P.; Bendavid, A.; Cools, P.; De Geyter, N.; Morent, R.; Deshmukh, R. R.

    2018-05-01

    Owing to its exceptional physiochemical properties, low density poly ethylene (LDPE) has wide range of tissue engineering applications. Conversely, its inadequate surface properties make LDPE an ineffectual candidate for cell compatible applications. Consequently, plasma-assisted polymerization with a selected precursor is a good choice for enhancing its biocompatibility. The present investigation studies the efficiency of plasma polymerization of acrylic acid (AAC) on various gaseous plasma pretreated LDPE films by cold atmospheric pressure plasma, to enhance its cytocompatibility. The change in chemical composition and surface topography of various gaseous plasma pretreated and acrylic deposited LDPE films has been assessed by X-ray photoelectron spectroscopy (XPS) and atomic force microscopy (AFM). The changes in hydrophilic nature of surface modified LDPE films were studied by contact angle (CA) analysis. Cytocompatibility of the AAC/LDPE films was also studied in vitro, using RIN-5F cells. The results acquired by the XPS and AFM analysis clearly proved that cold atmospheric pressure (CAP) plasma assisted polymerization of AAC enhances various surface properties including carboxylic acid functional group density and increased surface roughness on various gaseous plasma treated AAC/LDPE film surfaces. Moreover, contact angle analysis clearly showed that the plasma polymerized samples were hydrophilic in nature. In vitro cytocompatibility analysis undoubtedly validates that the AAC polymerized various plasma pretreated LDPE films surfaces stimulate cell distribution and proliferation compared to pristine LDPE films. Similarly, cytotoxicity analysis indicates that the AAC deposited various gaseous plasma pretreated LDPE film can be considered as non-toxic as well as stimulating cell viability significantly. The cytocompatible properties of AAC polymerized Ar + O2 plasma pretreated LDPE films were found to be more pronounced compared to the other plasma pretreated

  11. An isometric muscle force estimation framework based on a high-density surface EMG array and an NMF algorithm

    Science.gov (United States)

    Huang, Chengjun; Chen, Xiang; Cao, Shuai; Qiu, Bensheng; Zhang, Xu

    2017-08-01

    Objective. To realize accurate muscle force estimation, a novel framework is proposed in this paper which can extract the input of the prediction model from the appropriate activation area of the skeletal muscle. Approach. Surface electromyographic (sEMG) signals from the biceps brachii muscle during isometric elbow flexion were collected with a high-density (HD) electrode grid (128 channels) and the external force at three contraction levels was measured at the wrist synchronously. The sEMG envelope matrix was factorized into a matrix of basis vectors with each column representing an activation pattern and a matrix of time-varying coefficients by a nonnegative matrix factorization (NMF) algorithm. The activation pattern with the highest activation intensity, which was defined as the sum of the absolute values of the time-varying coefficient curve, was considered as the major activation pattern, and its channels with high weighting factors were selected to extract the input activation signal of a force estimation model based on the polynomial fitting technique. Main results. Compared with conventional methods using the whole channels of the grid, the proposed method could significantly improve the quality of force estimation and reduce the electrode number. Significance. The proposed method provides a way to find proper electrode placement for force estimation, which can be further employed in muscle heterogeneity analysis, myoelectric prostheses and the control of exoskeleton devices.

  12. Charged plate in asymmetric electrolytes: One-loop renormalization of surface charge density and Debye length due to ionic correlations.

    Science.gov (United States)

    Ding, Mingnan; Lu, Bing-Sui; Xing, Xiangjun

    2016-10-01

    Self-consistent field theory (SCFT) is used to study the mean potential near a charged plate inside a m:-n electrolyte. A perturbation series is developed in terms of g=4πκb, where band1/κ are Bjerrum length and bare Debye length, respectively. To the zeroth order, we obtain the nonlinear Poisson-Boltzmann theory. For asymmetric electrolytes (m≠n), the first order (one-loop) correction to mean potential contains a secular term, which indicates the breakdown of the regular perturbation method. Using a renormalizaton group transformation, we remove the secular term and obtain a globally well-behaved one-loop approximation with a renormalized Debye length and a renormalized surface charge density. Furthermore, we find that if the counterions are multivalent, the surface charge density is renormalized substantially downwards and may undergo a change of sign, if the bare surface charge density is sufficiently large. Our results agrees with large MC simulation even when the density of electrolytes is relatively high.

  13. Hybrid HF-DFT comparative study of SrZrO{sub 3} and SrTiO{sub 3}(001) surface properties

    Energy Technology Data Exchange (ETDEWEB)

    Evarestov, R.A.; Bandura, A.V.; Alexandrov, V.E. [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetskii Prospekt, Stary Petergof, 198504 St. Petersburg (Russian Federation)

    2006-10-15

    Hybrid HF-DFT LCAO simulations of SrZrO{sub 3} and SrTiO{sub 3}(001) surface properties are performed in a single-slab model framework. The SrZrO{sub 3}(001) surface was studied by an ab initio method for the first time. Three slab models with different surface terminations including up to 8 atomic planes were used for calculation of the various surface characteristics (surface energies, atomic charges, density of electronic states). The dependence of the results on the chosen model and on the kind of d-element is analyzed. The dissimilarity in the surface oxygen atom contributions to the total density of states of two crystals is attributed to the more ionic nature of Zr-O bonds compared to Ti-O bonds. It is found that in the case of SrZrO{sub 3} the electronic density is biased towards the SrO-terminated surface and this surface should be more basic in nature than the SrO surface of SrTiO{sub 3} crystal. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  14. Near surface bulk density estimates of NEAs from radar observations and permittivity measurements of powdered geologic material

    Science.gov (United States)

    Hickson, Dylan; Boivin, Alexandre; Daly, Michael G.; Ghent, Rebecca; Nolan, Michael C.; Tait, Kimberly; Cunje, Alister; Tsai, Chun An

    2018-05-01

    The variations in near-surface properties and regolith structure of asteroids are currently not well constrained by remote sensing techniques. Radar is a useful tool for such determinations of Near-Earth Asteroids (NEAs) as the power of the reflected signal from the surface is dependent on the bulk density, ρbd, and dielectric permittivity. In this study, high precision complex permittivity measurements of powdered aluminum oxide and dunite samples are used to characterize the change in the real part of the permittivity with the bulk density of the sample. In this work, we use silica aerogel for the first time to increase the void space in the samples (and decrease the bulk density) without significantly altering the electrical properties. We fit various mixing equations to the experimental results. The Looyenga-Landau-Lifshitz mixing formula has the best fit and the Lichtenecker mixing formula, which is typically used to approximate planetary regolith, does not model the results well. We find that the Looyenga-Landau-Lifshitz formula adequately matches Lunar regolith permittivity measurements, and we incorporate it into an existing model for obtaining asteroid regolith bulk density from radar returns which is then used to estimate the bulk density in the near surface of NEA's (101955) Bennu and (25143) Itokawa. Constraints on the material properties appropriate for either asteroid give average estimates of ρbd = 1.27 ± 0.33g/cm3 for Bennu and ρbd = 1.68 ± 0.53g/cm3 for Itokawa. We conclude that our data suggest that the Looyenga-Landau-Lifshitz mixing model, in tandem with an appropriate radar scattering model, is the best method for estimating bulk densities of regoliths from radar observations of airless bodies.

  15. 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

  16. Outcrop-scale fracture trace identification using surface roughness derived from a high-density point cloud

    Science.gov (United States)

    Okyay, U.; Glennie, C. L.; Khan, S.

    2017-12-01

    Owing to the advent of terrestrial laser scanners (TLS), high-density point cloud data has become increasingly available to the geoscience research community. Research groups have started producing their own point clouds for various applications, gradually shifting their emphasis from obtaining the data towards extracting more and meaningful information from the point clouds. Extracting fracture properties from three-dimensional data in a (semi-)automated manner has been an active area of research in geosciences. Several studies have developed various processing algorithms for extracting only planar surfaces. In comparison, (semi-)automated identification of fracture traces at the outcrop scale, which could be used for mapping fracture distribution have not been investigated frequently. Understanding the spatial distribution and configuration of natural fractures is of particular importance, as they directly influence fluid-flow through the host rock. Surface roughness, typically defined as the deviation of a natural surface from a reference datum, has become an important metric in geoscience research, especially with the increasing density and accuracy of point clouds. In the study presented herein, a surface roughness model was employed to identify fracture traces and their distribution on an ophiolite outcrop in Oman. Surface roughness calculations were performed using orthogonal distance regression over various grid intervals. The results demonstrated that surface roughness could identify outcrop-scale fracture traces from which fracture distribution and density maps can be generated. However, considering outcrop conditions and properties and the purpose of the application, the definition of an adequate grid interval for surface roughness model and selection of threshold values for distribution maps are not straightforward and require user intervention and interpretation.

  17. Density functional study of TaSin (n = 1-3, 12) clusters adsorbed to graphene surface

    International Nuclear Information System (INIS)

    Guo Ping; Zheng Lin; Zheng Jiming; Zhang Ruizhi; Yang Luna; Ren, Zhaoyu

    2011-01-01

    A plane-wave density functional theory (DFT) calculations have been performed to investigate structural and electronic properties of TaSi n (n = 1-3, 12) clusters supported by graphene surface. The resulting adsorption structures are described and discussed in terms of stability, bonding, and electron transfer between the cluster and the graphene. The TaSi n clusters on graphene surface favor their free-standing ground-state structures. Especially in the cases of the linear TaSi 2 and the planar TaSi 3 , the graphene surface may catalyze the transition of the TaSi n clusters from an isomer of lower dimensionality into the ground-state structure. The adsorption site and configuration of TaSi n on graphene surface are dominated by the interaction between Ta atom and graphene. Ta atom prefers to adsorb on the hollow site of graphene, and Si atoms tend to locate on the bridge site. Further, the electron transfer is found to proceed from the cluster to the surface for n = 1 and 2, while its direction reverses as n > 2. For the case of TaSi, chemisorption is shown to prevail over physisorption as the dominant mode of surface-adsorbate interaction by charge density analysis.

  18. 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)

  19. 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.)

  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. 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.

  2. Dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Han, Zongying [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); Union Research Center of Fuel Cell, School of Chemical and Environmental Engineering, China University of Mining and Technology, Beijing 100083 (China); Chen, Haipeng [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); College of Mechanical and Electronic Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); Zhou, Shixue, E-mail: zhoushixue66@163.com [College of Chemical and Environmental Engineering, Shandong University of Science and Technology, Qingdao 266590 (China); College of Mechanical and Electronic Engineering, Shandong University of Science and Technology, Qingdao 266590 (China)

    2017-02-01

    Highlights: • Clarify the effect of vacancy defect on H{sub 2} dissociation on Mg (0001) surface. • Demonstrate the effects of vacancy defect on H atom diffusion. • Reveal the minimum energy diffusion path of H atom from magnesium surface into bulk. - Abstract: First-principles calculations with the density functional theory (DFT) have been carried out to study dissociation and diffusion of hydrogen on defect-free and vacancy defective Mg (0001) surfaces. Results show that energy barriers of 1.42 eV and 1.28 eV require to be overcome for H{sub 2} dissociation on defect-free and vacancy defective Mg (0001) surfaces respectively, indicating that reactivity of Mg (0001) surface is moderately increased due to vacancy defect. Besides, the existence of vacancy defect changes the preferential H atom diffusion entrance to the subsurface and reduces the diffusion energy barrier. An interesting remark is that the minimum energy diffusion path of H atom from magnesium surface into bulk is a spiral channel formed by staggered octahedral and tetrahedral interstitials. The diffusion barriers computed for H atom penetration from the surface into inner-layers are all less than 0.70 eV, which is much smaller than the activation energy for H{sub 2} dissociation on the Mg (0001) surface. This suggests that H{sub 2} dissociation is more likely than H diffusion to be rate-limiting step for magnesium hydrogenation.

  3. Development of Functional Surfaces on High-Density Polyethylene (HDPE) via Gas-Assisted Etching (GAE) Using Focused Ion Beams.

    Science.gov (United States)

    Sezen, Meltem; Bakan, Feray

    2015-12-01

    Irradiation damage, caused by the use of beams in electron and ion microscopes, leads to undesired physical/chemical material property changes or uncontrollable modification of structures. Particularly, soft matter such as polymers or biological materials is highly susceptible and very much prone to react on electron/ion beam irradiation. Nevertheless, it is possible to turn degradation-dependent physical/chemical changes from negative to positive use when materials are intentionally exposed to beams. Especially, controllable surface modification allows tuning of surface properties for targeted purposes and thus provides the use of ultimate materials and their systems at the micro/nanoscale for creating functional surfaces. In this work, XeF2 and I2 gases were used in the focused ion beam scanning electron microscope instrument in combination with gallium ion etching of high-density polyethylene surfaces with different beam currents and accordingly different gas exposure times resulting at the same ion dose to optimize and develop new polymer surface properties and to create functional polymer surfaces. Alterations in the surface morphologies and surface chemistry due to gas-assisted etching-based nanostructuring with various processing parameters were tracked using high-resolution SEM imaging, complementary energy-dispersive spectroscopic analyses, and atomic force microscopic investigations.

  4. Using the surface tension to estimate the condensate density of superfluid 4He

    International Nuclear Information System (INIS)

    Campbell, L.J.

    1983-01-01

    Distortion of the condensate wavefunction at the free surface of superfluid 4 He contributes to the surface tension in proportion to the condensate fraction n 0 (T). Using this to resolve the present discrepancy between the measured and predicted temperature dependencies of the surface tension gives n 0 (T) in good agreement with results from neutron and x-ray scattering measurements. This picture is also consistent with the measured 3 He- 4 He interfacial tension

  5. 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...

  6. Momentum density and Fermi surface of Nd2-xCexCuO4-δ

    International Nuclear Information System (INIS)

    Shukla, A.; Barbiellini, B.; Hoffmann, L.; Manuel, A.A.; Sadowski, W.; Walker, E.; Peter, M.

    1996-01-01

    High-temperature positron two-dimensional angular correlation of annihilation radiation (2D-ACAR) measurements have recently been succesfully applied to map parts of the Fermi surface of YBa 2 Cu 3 O 7-δ . Using the same principle, we have been able to observe with a bulk sensitive method, the Fermi surface of Nd 2-x Ce x CuO 4-δ . Although positron trapping by defects and correlation effects are strong, positron 2D-ACAR measurements provide a signal from the Fermi surface which agrees with band-structure calculations, confirming earlier surface sensitive photoemission experiments. copyright 1996 The American Physical Society

  7. Surface flux density distribution characteristics of bulk high-T{sub c} superconductor in external magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Torii, S.; Yuasa, K

    2004-10-01

    Various magnetic levitation systems using oxide superconductors are developed as strong pinning forces are obtained in melt-processed bulk. However, the trapped flux of superconductor is moved by flux creep and fluctuating magnetic field. Therefore, to examine the internal condition of superconductor, the authors measure the dynamic surface flux density distribution of YBCO bulk. Flux density measurement system has a structure with the air-core coil and the Hall sensors. Ten Hall sensors are arranged in series. The YBCO bulk, which has 25 mm diameter and 13 mm thickness, is field cooled by liquid nitrogen. After that, magnetic field is changed by the air-core coil. This paper describes about the measured results of flux density distribution of YBCO bulk in the various frequencies of air-core coils currents.

  8. High density nitrogen-vacancy sensing surface created via He{sup +} ion implantation of {sup 12}C diamond

    Energy Technology Data Exchange (ETDEWEB)

    Kleinsasser, Ed E., E-mail: edklein@uw.edu [Department of Electrical Engineering, University of Washington, Seattle, Washington 98195-2500 (United States); Stanfield, Matthew M.; Banks, Jannel K. Q. [Department of Physics, University of Washington, Seattle, Washington 98195-1560 (United States); Zhu, Zhouyang; Li, Wen-Di [HKU-Shenzhen Institute of Research and Innovation (HKU-SIRI), Shenzhen 518000 (China); Department of Mechanical Engineering, The University of Hong Kong, Pokfulam, Hong Kong (China); Acosta, Victor M. [Department of Physics and Astronomy, Center for High Technology Materials, University of New Mexico, Albuquerque, New Mexico 87106 (United States); Watanabe, Hideyuki [Correlated Electronics Group, Electronics and Photonics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 5, 1-1-1, Higashi, Tsukuba, Ibaraki 305-8565 (Japan); Itoh, Kohei M. [School of Fundamental Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522 (Japan); Fu, Kai-Mei C., E-mail: kaimeifu@uw.edu [Department of Electrical Engineering, University of Washington, Seattle, Washington 98195-2500 (United States); Department of Physics, University of Washington, Seattle, Washington 98195-1560 (United States)

    2016-05-16

    We present a promising method for creating high-density ensembles of nitrogen-vacancy centers with narrow spin-resonances for high-sensitivity magnetic imaging. Practically, narrow spin-resonance linewidths substantially reduce the optical and RF power requirements for ensemble-based sensing. The method combines isotope purified diamond growth, in situ nitrogen doping, and helium ion implantation to realize a 100 nm-thick sensing surface. The obtained 10{sup 17 }cm{sup −3} nitrogen-vacancy density is only a factor of 10 less than the highest densities reported to date, with an observed 200 kHz spin resonance linewidth over 10 times narrower.

  9. Influence of Zinc on the Surface Tension, Density and Molar Volume of (Ag-Sneut +Zn Liquid Alloys

    Directory of Open Access Journals (Sweden)

    Gąsior W.

    2016-03-01

    Full Text Available The dilatometric and maximum bubble pressure methods were applied for the measurements of the density and surface tension of liquid (Ag-Sneut +Zn lead-free solders. The experiments were carried out in the temperature range from 515 to 1223 K for the alloys of the zinc concentration equaling 0.01, 0.02, 0.04, 0.05, 0.1 and 0.2 of the mole fraction. It was found that the temperature dependence of both the density and the surface tension could be thought as linear, so they were interpreted by straight line equations. The experimental data of the molar volume of the investigated alloys were described by the polynomial dependent on the composition and temperature.

  10. Performance of a commercial backscatter instrument adapted for noncontacting areal density measurements on small-diameter surfaces

    International Nuclear Information System (INIS)

    Higgins, P.B.

    1980-12-01

    Measuring the local areal density of a sensitive explosive deposited on a small-diameter surface requires noncontacting technique and good resolution. The side effects of spacing the sensing platen of an NX-500 Betascope 2.54 mm from the surface of cylinders as small as 13-mm diameter are examined. Resolution in two directions and offset error sensitivity of the system are defined and determined using coatings of simulated explosive. An eddy-current system is described which can be easily added to reduce offset errors caused by fixture misalignment

  11. Effect of surface density silver nanoplate films toward surface-enhanced Raman scattering enhancement for bisphenol A detection

    Science.gov (United States)

    Bakar, N. A.; Salleh, M. M.; Umar, A. A.; Shapter, J. G.

    2018-03-01

    This paper reports a study on surface-enhanced Raman scattering (SERS) phenomenon of triangular silver nanoplate (NP) films towards bisphenol A (BPA) detection. The NP films were prepared using self-assembly technique with four different immersion times; 1 hour, 2 hours, 5 hours, and 8 hours. The SERS measurement was studied by observing the changes in Raman spectra of BPA after BPA absorbed on the NP films. It was found that the Raman intensity of BPA peaks was enhanced by using the prepared SERS substrates. This is clearly indicated that these SERS silver substrates are suitable to sense industrial chemical and potentially used as SERS detector. However, the rate of SERS enhancement is depended on the distribution of NP on the substrate surface.

  12. 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.

  13. 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...

  14. Comparative analysis to determine asphalt density and content, using nuclear and traditional methods

    International Nuclear Information System (INIS)

    Margffoy S, F.R.; Robayo S, A.M.

    1989-01-01

    Quality control for flex pavement construction in Colombia for asphaltic mix, as well as for granular and granular sub base layers is made by means of methods that does not guarantee the quality of the job, due to the difficult execution of tests, which impede more to be done or due to inherent problems of the test process. Thanks to the inherent characteristics and advantages of nuclear techniques, those become the optimal alternative to this quality control job. The present research project has been developed with the objective of justifying the use of new technologies applied to road construction; making a comparative analysis between traditional methods used in our country and nuclear techniques that have been using in United States with great success in quality control in road construction

  15. A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Shields, Ashley E. [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Santos-Carballal, David [School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT (United Kingdom); Leeuw, Nora H. de, E-mail: DeLeeuwN@Cardiff.ac.uk [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT (United Kingdom)

    2016-05-15

    Thorium dioxide is of significant research interest for its use as a nuclear fuel, particularly as part of mixed oxide fuels. We present the results of a density functional theory (DFT) study of uranium-substituted thorium dioxide, where we found that increasing levels of uranium substitution increases the covalent nature of the bonding in the bulk ThO{sub 2} crystal. Three low Miller index surfaces have been simulated and we propose the Wulff morphology for a ThO{sub 2} particle and STM images for the (100), (110), and (111) surfaces studied in this work. We have also calculated the adsorption of a uranium atom and the U adatom is found to absorb strongly on all three surfaces, with particular preference for the less stable (100) and (110) surfaces, thus providing a route to the incorporation of uranium into a growing thoria particle. - Highlights: • Uranium substitution in ThO{sub 2} is found to increase the covalent nature of the ionic bonding. • The (111), (110), and (100) surfaces of ThO{sub 2} are studied and the particle morphology is proposed. • STM images of the (111), (110), and (100) surfaces of ThO{sub 2} are simulated. • Uranium adsorption on the major surfaces of ThO{sub 2} is studied.

  16. Adsorption of SF6 decomposed gas on anatase (101) and (001) surfaces with oxygen defect: A density functional theory study

    Science.gov (United States)

    Zhang, Xiaoxing; Chen, Qinchuan; Tang, Ju; Hu, Weihua; Zhang, Jinbin

    2014-01-01

    The detection of partial discharge by analyzing the components of SF6 gas in gas-insulated switchgears is important to the diagnosis and assessment of the operational state of power equipment. A gas sensor based on anatase TiO2 is used to detect decomposed gases in SF6. In this paper, first-principle density functional theory calculations are adopted to analyze the adsorption of SO2, SOF2, and SO2F2, the primary decomposition by-products of SF6 under partial discharge, on anatase (101) and (001) surfaces. Simulation results show that the perfect anatase (001) surface has a stronger interaction with the three gases than that of anatase (101), and both surfaces are more sensitive and selective to SO2 than to SOF2 and SO2F2. The selection of a defect surface to SO2, SOF2, and SO2F2 differs from that of a perfect surface. This theoretical result is corroborated by the sensing experiment using a TiO2 nanotube array (TNTA) gas sensor. The calculated values are analyzed to explain the results of the Pt-doped TNTA gas sensor sensing experiment. The results imply that the deposited Pt nanoparticles on the surface increase the active sites of the surface and the gas molecules may decompose upon adsorption on the active sites. PMID:24755845

  17. Nanoscale mechanical and tribological properties of fluorocarbon films grafted onto plasma-treated low-density polyethylene surfaces

    International Nuclear Information System (INIS)

    Cheng, Q; Komvopoulos, K

    2012-01-01

    Fluorocarbon (FC) films were grafted onto Ar plasma-treated low-density polyethylene (LDPE) surfaces by plasma polymerization and deposition. The evolution of the surface morphology of the grafted FC films was investigated at different scales with an atomic force microscope. Nanoscale sliding experiments performed with a surface force microscope provided insight into the nanotribological properties of Ar plasma-treated LDPE, with and without grafted FC films, in terms of applied normal load and number of sliding cycles. The observed trends are explained in the context of microstructure models accounting for morphological and structure changes at the LDPE surface due to the effects of plasma treatment (e.g., selective etching of amorphous phase, chain crosslinking and FC film grafting) and surface sliding (e.g., crystalline lamellae alignment along the sliding direction). Nanoindentation experiments elucidated the effect of plasma treatment on surface viscoelasticity and global contact stiffness. The results of this study demonstrate that plasma-assisted grafting of FC films is an effective surface modification method for tuning the nanomechanical/tribological properties of polymers. (paper)

  18. Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces

    Czech Academy of Sciences Publication Activity Database

    Pick, Štěpán

    2007-01-01

    Roč. 601, č. 23 (2007), s. 5571-5575 ISSN 0039-6028 Institutional research plan: CEZ:AV0Z40400503 Keywords : density functional calculation * chemisorption * magnetic films Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.855, year: 2007

  19. 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

  20. 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).

  1. 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 <5 s respectively. The observed results revealed that apart from high aspect ratio nanostructures and the extent of enzyme loading, surface defect density also hold a key towards ZnO nanostructures based bio-sensing applications.

  2. The influence of carrier density and doping type on lithium insertion and extraction processes at silicon surfaces

    International Nuclear Information System (INIS)

    McSweeney, W.; Lotty, O.; Glynn, C.; Geaney, H.; Holmes, J.D.; O’Dwyer, C.

    2014-01-01

    The Li + insertion and extraction characteristics at n-type and p-type Si(100) electrodes with different carrier density and doping type are investigated by cyclic voltammetry and constant current measurements. The insertion and extraction potentials are demonstrated to vary with cycling and the occurrence of an activation effect is shown in n-type electrodes where the charge capacity and voltammetric currents are found to be much higher than p-type electrodes. A rate-dependent redox process influenced by the surface region electronic density, which influences the magnitude of cyclic voltammetry current is found at Si(100) surface regions during Li insertion and extraction. At p-type Si(100) surface regions, a thin, uniform film forms at lower currents, while also showing a consistently high (>70%) Coulombic efficiency for Li extraction. The p-type Si(100) surface region does not undergo crack formation after deintercalation and the amorphization was demonstrated using transmission electron microscopy (TEM). X-ray photoelectron spectroscopy (XPS) and Raman scattering demonstrate that highly doped n-type Si(100) retains Li as a silicide and converts to an amorphous phase as a two-step phase conversion process. The findings show the succinct dependence of Li insertion and extraction processes for uniformly doped Si(100) single crystals and how the doping type and its effect on the semiconductor-solution interface dominate Li insertion and extraction, composition, crystallinity changes and charge capacity

  3. Comparative density of CCK- and PV-GABA cells within the cortex and hippocampus

    Directory of Open Access Journals (Sweden)

    Paul David Whissell

    2015-09-01

    Full Text Available Cholecystokinin (CCK- and parvalbumin (PV-expressing neurons constitute the two major populations of perisomatic GABAergic neurons in the cortex and the hippocampus. As CCK- and PV-GABA neurons differ in an array of morphological, biochemical and electrophysiological features, it has been proposed that they form distinct inhibitory ensembles which differentially contribute to network oscillations and behaviour. However, the relationship and balance between CCK- and PV-GABA neurons in the inhibitory networks of the brain is currently unclear as the distribution of these cells has never been compared on a large scale. Here, we systemically investigated the distribution of CCK- and PV-GABA cells across a wide number of discrete forebrain regions using an intersectional genetic approach. Our analysis revealed several novel trends in the distribution of these cells. While PV-GABA cells were more abundant overall, CCK-GABA cells outnumbered PV-GABA cells in several subregions of the hippocampus, medial prefrontal cortex and ventrolateral temporal cortex. Interestingly, CCK-GABA cells were relatively more abundant in secondary/association areas of the cortex (V2, S2, M2, and AudD/AudV than they were in corresponding primary areas (V1, S1, M1 and Aud1. The reverse trend was observed for PV-GABA cells. Our findings suggest that the balance between CCK- and PV-GABA cells in a given cortical region is related to the type of processing that area performs; inhibitory networks in the secondary cortex tend to favour the inclusion of CCK-GABA cells more than networks in the primary cortex. The intersectional genetic labelling approach employed in the current study expands upon the ability to study molecularly defined subsets of GABAergic neurons. This technique can be applied to the investigation of neuropathologies which involve disruptions to the GABAergic system, including schizophrenia, stress, maternal immune activation and autism.

  4. 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.

  5. 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

  6. Improving density functional tight binding predictions of free energy surfaces for peptide condensation reactions in solution

    Science.gov (United States)

    Kroonblawd, Matthew; Goldman, Nir

    First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for chemistry that is fast relative to DFT simulation times (Contract DE-AC52-07NA27344.

  7. Improving Density Functional Tight Binding Predictions of Free Energy Surfaces for Slow Chemical Reactions in Solution

    Science.gov (United States)

    Kroonblawd, Matthew; Goldman, Nir

    2017-06-01

    First principles molecular dynamics using highly accurate density functional theory (DFT) is a common tool for predicting chemistry, but the accessible time and space scales are often orders of magnitude beyond the resolution of experiments. Semi-empirical methods such as density functional tight binding (DFTB) offer up to a thousand-fold reduction in required CPU hours and can approach experimental scales. However, standard DFTB parameter sets lack good transferability and calibration for a particular system is usually necessary. Force matching the pairwise repulsive energy term in DFTB to short DFT trajectories can improve the former's accuracy for reactions that are fast relative to DFT simulation times (Contract DE-AC52-07NA27344.

  8. 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.

  9. EEG Signal Quality of a Subcutaneous Recording System Compared to Standard Surface Electrodes

    Directory of Open Access Journals (Sweden)

    Jonas Duun-Henriksen

    2015-01-01

    Full Text Available Purpose. We provide a comprehensive verification of a new subcutaneous EEG recording device which promises robust and unobtrusive measurements over ultra-long time periods. The approach is evaluated against a state-of-the-art surface EEG electrode technology. Materials and Methods. An electrode powered by an inductive link was subcutaneously implanted on five subjects. Surface electrodes were placed at sites corresponding to the subcutaneous electrodes, and the EEG signals were evaluated with both quantitative (power spectral density and coherence analysis and qualitative (blinded subjective scoring by neurophysiologists analysis. Results. The power spectral density and coherence analysis were very similar during measurements of resting EEG. The scoring by neurophysiologists showed a higher EEG quality for the implanted system for different subject states (eyes open and eyes closed. This was most likely due to higher amplitude of the subcutaneous signals. During periods with artifacts, such as chewing, blinking, and eye movement, the two systems performed equally well. Conclusions. Subcutaneous measurements of EEG with the test device showed high quality as measured by both quantitative and more subjective qualitative methods. The signal might be superior to surface EEG in some aspects and provides a method of ultra-long term EEG recording in situations where this is required and where a small number of EEG electrodes are sufficient.

  10. A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3 Surfaces

    Directory of Open Access Journals (Sweden)

    Nelson Y. Dzade

    2014-02-01

    Full Text Available The reactivity of mineral surfaces in the fundamental processes of adsorption, dissolution or growth, and electron transfer is directly tied to their atomic structure. However, unraveling the relationship between the atomic surface structure and other physical and chemical properties of complex metal oxides is challenging due to the mixed ionic and covalent bonding that can occur in these minerals. Nonetheless, with the rapid increase in computer processing speed and memory, computer simulations using different theoretical techniques can now probe the nature of matter at both the atomic and sub-atomic levels and are rapidly becoming an effective and quantitatively accurate method for successfully predicting structures, properties and processes occurring at mineral surfaces. In this study, we have used Density Functional Theory calculations to study the adsorption of benzene on hematite (α-Fe2O3 surfaces. The strong electron correlation effects of the Fe 3d-electrons in α-Fe2O3 were described by a Hubbard-type on-site Coulomb repulsion (the DFT+U approach, which was found to provide an accurate description of the electronic and magnetic properties of hematite. For the adsorption of benzene on the hematite surfaces, we show that the adsorption geometries parallel to the surface are energetically more stable than the vertical ones. The benzene molecule interacts with the hematite surfaces through π-bonding in the parallel adsorption geometries and through weak hydrogen bonds in the vertical geometries. Van der Waals interactions are found to play a significant role in stabilizing the absorbed benzene molecule. Analyses of the electronic structures reveal that upon benzene adsorption, the conduction band edge of the surface atoms is shifted towards the valence bands, thereby considerably reducing the band gap and the magnetic moments of the surface Fe atoms.

  11. Processes of H{sub 2} adsorption on Fe(1 1 0) surface: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Weiwei; Peng, Liang; Peng, Daoling [Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, South China Normal University, Guangzhou 510006 (China); Gu, Feng Long, E-mail: gu@scnu.edu.cn [Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, South China Normal University, Guangzhou 510006 (China); Liu, Jun [Material Design and Simulation Technology Co. Ltd., Room 1716, V-Faction, 10 Vanke, 2 Ring Road of North Section, Chengdu (China)

    2014-03-01

    Highlights: • The hydrogen coverages for H{sub 2} adsorption on Fe(1 1 0) surface ranging from 0.125 to 1.000 are prepared by using different surface supercells. • With the reduction of coverage, the average iron atomic energy is increased and the adsorption energy is decreased, leading to the system more stable; while coverage has little effect on the Fe(1 1 0) surface structure and the hydrogen adsorption process. • The most stable absorption site is found to be the on-top site. • DFT calculations show that it is a weak adsorption and the adsorption energy barriers under 4.4 kcal/mol. • The final state is H{sub 2} molecule dissociated into two hydrogen atoms interacting with surface iron atoms to form stable Fe-H bonds. - Abstract: Processes of H{sub 2} adsorption on Fe(1 1 0) surface have been studied by the density functional theory, properties such as surface structure, adsorption position, and adsorption energies are discussed as well. To investigate the atomic geometries and stability under different hydrogen coverages for this adsorption, the hydrogen coverages ranging from 0.125 to 1.000 are prepared by using different surface supercells. It is found that with the reduction of coverage, the average iron atomic energy and the adsorption energy are increased, leading to the system more stable; while coverage has little effect on the Fe(1 1 0) surface structure and the hydrogen adsorption process. The most stable absorption site is found to be the on-top site. Our calculations show that it is a weak adsorption and the adsorption energy barriers under 4.4 kcal/mol. The final state is H{sub 2} molecule dissociated into two hydrogen atoms and interacting with surface iron atoms to form stable Fe-H bonds.

  12. 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

  13. Simulated X-ray galaxy clusters at the virial radius: Slopes of the gas density, temperature and surface brightness profiles

    Science.gov (United States)

    Roncarelli, M.; Ettori, S.; Dolag, K.; Moscardini, L.; Borgani, S.; Murante, G.

    2006-12-01

    Using a set of hydrodynamical simulations of nine galaxy clusters with masses in the range 1.5 × 1014 matter of tension between simulated and observed properties, and up to the virial radius and beyond, where present observations are unable to provide any constraints. We have modelled the radial profiles between 0.3R200 and 3R200 with power laws with one index, two indexes and a rolling index. The simulated temperature and [0.5-2] keV surface brightness profiles well reproduce the observed behaviours outside the core. The shape of all these profiles in the radial range considered depends mainly on the activity of the gravitational collapse, with no significant difference among models including extraphysics. The profiles steepen in the outskirts, with the slope of the power-law fit that changes from -2.5 to -3.4 in the gas density, from -0.5 to -1.8 in the gas temperature and from -3.5 to -5.0 in the X-ray soft surface brightness. We predict that the gas density, temperature and [0.5-2] keV surface brightness values at R200 are, on average, 0.05, 0.60, 0.008 times the measured values at 0.3R200. At 2R200, these values decrease by an order of magnitude in the gas density and surface brightness, by a factor of 2 in the temperature, putting stringent limits on the detectable properties of the intracluster-medium (ICM) in the virial regions.

  14. Comparative molecular simulation study of low and high density polymer glasses: A competition between attractive and repulsive interactions

    Science.gov (United States)

    Singh, Jalim; Jose, Prasanth

    Results of molecular dynamics simulations of a system of Kremer and Grest linear polymer melts are presented at moderate and high number density. A detailed study of molecular pair distribution function shows that potential of mean force between the molecules has form of Gaussian with an attractive tail at number density ρ = 0.85 (in Lennard-Jones units), which is due to the dominating attractive interactions from temperature T = 0.7. This system shows gelation assisted glass transition, which is interpreted from peaks of molecular structure factor at small wave-numbers. At low temperature, this system phase separate to form dense domains whose local density is high; these domains show many dynamical features of glass transition in monomer and molecular level of relaxation indicating glass transition is assisted by gelation in this system. In the same system, at ρ = 1.0, repulsive interactions dominate, structure does not change even at low temperatures; the system exhibits dynamic heterogeneity and known to undergo glass transition. In this work, we compare and contrast the structure and dynamics of the system near its glass transition. Also, we computed correlation length of systems from the peak value of four-point structural dynamic susceptibility. HPC facility at IIT Mandi.

  15. Potential of electrical resistivity tomography and muon density imaging to study spatio-temporal variations in the sub-surface

    Science.gov (United States)

    Lesparre, Nolwenn; Cabrera, Justo; Courbet, Christelle

    2015-04-01

    We explore the capacity of electrical resistivity tomography and muon density imaging to detect spatio-temporal variations of the medium surrounding a regional fault crossing the underground platform of Tournemire (Aveyron, France). The studied Cernon fault is sub-vertical and intersects perpendicularly the tunnel of Tournemire and extends to surface. The fault separates clay and limestones layers of the Dogger from limestones layers of the Lias. The Cernon fault presents a thickness of a ten of meters and drives water from an aquifer circulating at the top of the Dogger clay layer to the tunnel. An experiment combining electrical resistivity imaging and muon density imaging was setup taking advantage of the tunnel presence. A specific array of electrodes were set up, adapted for the characterization of the fault. Electrodes were placed along the tunnel as well as at the surface above the tunnel on both sides of the fault in order to acquire data in transmission across the massif to better cover the sounded medium. Electrical resistivity is particularly sensitive to water presence in the medium and thus carry information on the main water flow paths and on the pore space saturation. At the same time a muon sensor was placed in the tunnel under the fault region to detect muons coming from the sky after their crossing of the rock medium. Since the muon flux is attenuated as function of the quantity of matter crossed, muons flux measurements supply information on the medium average density along muons paths. The sensor presents 961 angles of view so measurements performed from one station allows a comparison of the muon flux temporal variations along the fault as well as in the medium surrounding the fault. As the water saturation of the porous medium fluctuates through time the medium density might indeed present sensible variations as shown by gravimetric studies. During the experiment important rainfalls occurred leading variations of the medium properties

  16. 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.

  17. Synthetic peptides derived from salivary proteins and the control of surface charge densities of dental surfaces improve the inhibition of dental calculus formation.

    Science.gov (United States)

    Grohe, Bernd

    2017-08-01

    Peptides descended from the salivary proteins statherin and histatin were recently identified in saliva and the acquired enamel pellicle (AEP), a proteomic layer coated on enamel. In particular, the statherin phosphopeptide DpSpSEEKFLR (DSS) was found to adsorb to enamel-like hydroxyapatite and inhibit plaque-related crystal formation. To determine the mechanism of these processes, we studied peptide-crystal interactions based on the sequences DSS and RKFHEKHHSHRGYR (RKF). The latter is a basic histatin sequence showing antimicrobial effects. To initiate crystallization we used calcium oxalate monohydrate (COM), a rather secondary phase in the oral environment, however highly amenable to experimental analyses of nucleation and growth processes. Using electron microscopy we found that the peptides DSS, DSS-RKF and DSS-DSS all inhibit crystal formation; with DSS-DSS showing the strongest effects while RKF showed no effect. In addition, using either enamel-like or mica substrates, we found that the ratio of the substrate's surface charge densities was directly correlated with the ratio of COM nucleation rates on theses surfaces. The findings suggest that mineralization processes on enamel/AEP-films are controllable by the degree of peptide phosphorylation/acidity and the level of the enamel surface charge density. Both parameters can, when well adjusted, help to overcome periodontal disease and dental calculus formation. In addition, the presence of antimicrobial RKF will reduce the buildup of bacterial plaque. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. 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.

  19. 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

  20. 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.

  1. 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)

  2. Comparative study on the copper activation and xanthate adsorption on sphalerite and marmatite surfaces

    Science.gov (United States)

    Liu, Jian; Wang, Yu; Luo, Deqiang; Chen, Luzheng; Deng, Jiushuai

    2018-05-01

    The copper activation and potassium butyl xanthate (PBX) adsorption on sphalerite and marmatite surfaces were comparatively investigated using in situ local electrochemical impedance spectroscopy (LEIS), time-of-flight secondary ion mass spectrometry (ToF-SIMS) and surface adsorption tests. Comparing the LEIS and surface adsorption results, it was found that the activation time is a key factor influencing the copper activation and PBX adsorption on marmatite surface, but it has a negligible influence on sphalerite. For a short activation time within 10 min, the Fe impurity in marmatite shows an adverse influence on the speed of Cu adsorption and ion exchange as well as on the subsequent PBX adsorption. For a long activation time of 30 min, the LEIS, ToF-SIMS and surface adsorption results suggested that the Fe impurity in marmatite enhances the copper adsorption, whereas such enhanced copper adsorption of marmatite cannot result in corresponding enhancing of PBX adsorption. DFT result showed that the Fe impurity in marmatite has harmful influence on the PBX interaction with the Cu-activated surface by increasing the interaction energy. ToF-SIMS result further indicated that the Cu distribution in the outermost surface of marmatite is less than that of the sphalerite, which also results in the less PBX adsorption for the marmatite.

  3. The effect of glycerin solution density and viscosity on vibration amplitude of oblique different piezoelectric MC near the surface in 3D modeling

    Science.gov (United States)

    Korayem, A. H.; Abdi, M.; Korayem, M. H.

    2018-06-01

    The surface topography in nanoscale is one of the most important applications of AFM. The analysis of piezoelectric microcantilevers vibration behavior is essential to improve the AFM performance. To this end, one of the appropriate methods to simulate the dynamic behavior of microcantilever (MC) is a numerical solution with FEM in the 3D modeling using COMSOL software. The present study aims to simulate different geometries of the four-layered AFM piezoelectric MCs in 2D and 3D modeling in a liquid medium using COMSOL software. The 3D simulation was done in a spherical container using FSI domain in COMSOL. In 2D modeling by applying Hamilton's Principle based on Euler-Bernoulli Beam theory, the governing motion equation was derived and discretized with FEM. In this mode, the hydrodynamic force was assumed with a string of spheres. The effect of this force along with the squeezed-film force was considered on MC equations. The effect of fluid density and viscosity on the MC vibrations that immersed in different glycerin solutions was investigated in 2D and 3D modes and the results were compared with the experimental results. The frequencies and time responses of MC close to the surface were obtained considering tip-sample forces. The surface topography of MCs different geometries were compared in the liquid medium and the comparison was done in both tapping and non-contact mode. Various types of surface roughness were considered in the topography for MC different geometries. Also, the effect of geometric dimensions on the surface topography was investigated. In liquid medium, MC is installed at an oblique position to avoid damaging the MC due to the squeezed-film force in the vicinity of MC surface. Finally, the effect of MC's angle on surface topography and time response of the system was investigated.

  4. Diagnosis of Weibel instability evolution in the rear surface density scale lengths of laser solid interactions via proton acceleration

    International Nuclear Information System (INIS)

    Scott, G G; Brenner, C M; Clarke, R J; Green, J S; Heathcote, R I; Rusby, D R; McKenna, P; Neely, D; Bagnoud, V; Zielbauer, B; Gonzalez-Izquierdo, B; Powell, H W

    2017-01-01

    It is shown for the first time that the spatial and temporal distribution of laser accelerated protons can be used as a diagnostic of Weibel instability presence and evolution in the rear surface scale lengths of a solid density target. Numerical modelling shows that when a fast electron beam is injected into a decreasing density gradient on the target rear side, a magnetic instability is seeded with an evolution which is strongly dependent on the density scale length. This is manifested in the acceleration of a filamented proton beam, where the degree of filamentation is also found to be dependent on the target rear scale length. Furthermore, the energy dependent spatial distribution of the accelerated proton beam is shown to provide information on the instability evolution on the picosecond timescale over which the protons are accelerated. Experimentally, this is investigated by using a controlled prepulse to introduce a target rear scale length, which is varied by altering the time delay with respect to the main pulse, and similar trends are measured. This work is particularly pertinent to applications using laser pulse durations of tens of picoseconds, or where a micron level density scale length is present on the rear of a solid target, such as proton-driven fast ignition, as the resultant instability may affect the uniformity of fuel energy coupling. (paper)

  5. 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...

  6. Real time estimation of generation, extinction and flow of muscle fibre action potentials in high density surface EMG.

    Science.gov (United States)

    Mesin, Luca

    2015-02-01

    Developing a real time method to estimate generation, extinction and propagation of muscle fibre action potentials from bi-dimensional and high density surface electromyogram (EMG). A multi-frame generalization of an optical flow technique including a source term is considered. A model describing generation, extinction and propagation of action potentials is fit to epochs of surface EMG. The algorithm is tested on simulations of high density surface EMG (inter-electrode distance equal to 5mm) from finite length fibres generated using a multi-layer volume conductor model. The flow and source term estimated from interference EMG reflect the anatomy of the muscle, i.e. the direction of the fibres (2° of average estimation error) and the positions of innervation zone and tendons under the electrode grid (mean errors of about 1 and 2mm, respectively). The global conduction velocity of the action potentials from motor units under the detection system is also obtained from the estimated flow. The processing time is about 1 ms per channel for an epoch of EMG of duration 150 ms. A new real time image processing algorithm is proposed to investigate muscle anatomy and activity. Potential applications are proposed in prosthesis control, automatic detection of optimal channels for EMG index extraction and biofeedback. Copyright © 2014 Elsevier Ltd. All rights reserved.

  7. Hydrogen, oxygen and hydroxyl on porous silicon surface: A joint density-functional perturbation theory and infrared spectroscopy approach

    International Nuclear Information System (INIS)

    Alfaro, Pedro; Palavicini, Alessio; Wang, Chumin

    2014-01-01

    Based on the density functional perturbation theory (DFPT), infrared absorption spectra of porous silicon are calculated by using an ordered pore model, in which columns of silicon atoms are removed along the [001] direction and dangling bonds are initially saturated with hydrogen atoms. When these atoms on the pore surface are gradually replaced by oxygen ones, the ab-initio infrared absorption spectra reveal oxygen, hydroxyl, and coupled hydrogen–oxygen vibrational modes. In a parallel way, freestanding porous silicon samples were prepared by using electrochemical etching and they were further thermally oxidized in a dry oxygen ambient. Fourier transform infrared spectroscopy was used to investigate the surface modifications caused by oxygen adsorption. In particular, the predicted hydroxyl and oxygen bound to the silicon pore surface are confirmed. Finally, a global analysis of measured transmittance spectra has been performed by means of a combined DFPT and thin-film optics approach. - Highlights: • The density functional perturbation theory is used to study infrared absorption. • An ordered pore model is used to investigate the oxidation in porous silicon (PSi). • Infrared transmittance spectra of oxidized PSi freestanding samples are measured

  8. Mannose-decorated cyclodextrin vesicles: The interplay of multivalency and surface density in lectin–carbohydrate recognition

    Directory of Open Access Journals (Sweden)

    Ulrike Kauscher

    2012-09-01

    Full Text Available Cyclodextrin vesicles are versatile models for biological cell membranes since they provide a bilayer membrane that can easily be modified by host–guest interactions with functional guest molecules. In this article, we investigate the multivalent interaction of the lectin concanavalin A (ConA with cyclodextrin vesicles decorated with mannose–adamantane conjugates with one, two or three adamantane units as well as one or two mannose units. The carbohydrate–lectin interaction in this artificial, self-assembled glycocalyx was monitored in an agglutination assay by the increase of optical density at 400 nm. It was found that there is a close relation between the carbohydrate density at the cyclodextrin vesicle surface and the multivalent interaction with ConA, and the most efficient interaction (i.e., fastest agglutination at lowest concentration was observed for mannose–adamantane conjugates, in which both the cyclodextrin–adamantane and the lectin–mannose interaction is inherently multivalent.

  9. Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)

    Science.gov (United States)

    Berland, K.; Einstein, T. L.; Hyldgaard, P.

    2012-01-01

    The response of the Cu(111) Shockley surface state to an external electrical field is characterized by combining a density-functional theory calculation for a slab geometry with an analysis of the Kohn-Sham wave functions. Our analysis is facilitated by a decoupling of the Kohn-Sham states via a rotation in Hilbert space. We find that the surface state displays isotropic dispersion, quadratic until the Fermi wave vector but with a significant quartic contribution beyond. We calculate the shift in energetic position and effective mass of the surface state for an electrical field perpendicular to the Cu(111) surface; the response is linear over a broad range of field strengths. We find that charge transfer occurs beyond the outermost copper atoms and that accumulation of electrons is responsible for a quarter of the screening of the electrical field. This allows us to provide well converged determinations of the field-induced changes in the surface state for a moderate number of layers in the slab geometry.

  10. 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.

  11. 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.

  12. 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.

  13. Sub-pixel estimation of tree cover and bare surface densities using regression tree analysis

    Directory of Open Access Journals (Sweden)

    Carlos Augusto Zangrando Toneli

    2011-09-01

    Full Text Available Sub-pixel analysis is capable of generating continuous fields, which represent the spatial variability of certain thematic classes. The aim of this work was to develop numerical models to represent the variability of tree cover and bare surfaces within the study area. This research was conducted in the riparian buffer within a watershed of the São Francisco River in the North of Minas Gerais, Brazil. IKONOS and Landsat TM imagery were used with the GUIDE algorithm to construct the models. The results were two index images derived with regression trees for the entire study area, one representing tree cover and the other representing bare surface. The use of non-parametric and non-linear regression tree models presented satisfactory results to characterize wetland, deciduous and savanna patterns of forest formation.

  14. 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

  15. 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

  16. 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

  17. In situ evaluation of density, viscosity, and thickness of adsorbed soft layers by combined surface acoustic wave and surface plasmon resonance.

    Science.gov (United States)

    Francis, Laurent A; Friedt, Jean-Michel; Zhou, Cheng; Bertrand, Patrick

    2006-06-15

    We show the theoretical and experimental combination of acoustic and optical methods for the in situ quantitative evaluation of the density, the viscosity, and the thickness of soft layers adsorbed on chemically tailored metal surfaces. For the highest sensitivity and an operation in liquids, a Love mode surface acoustic wave (SAW) sensor with a hydrophobized gold-coated sensing area is the acoustic method, while surface plasmon resonance (SPR) on the same gold surface as the optical method is monitored simultaneously in a single setup for the real-time and label-free measurement of the parameters of adsorbed soft layers, which means for layers with a predominant viscous behavior. A general mathematical modeling in equivalent viscoelastic transmission lines is presented to determine the correlation between experimental SAW signal shifts and the waveguide structure including the presence of the adsorbed layer and the supporting liquid from which it segregates. A methodology is presented to identify from SAW and SPR simulations the parameters representatives of the soft layer. During the absorption of a soft layer, thickness or viscosity changes are observed in the experimental ratio of the SAW signal attenuation to the SAW signal phase and are correlated with the theoretical model. As application example, the simulation method is applied to study the thermal behavior of physisorbed PNIPAAm, a polymer whose conformation is sensitive to temperature, under a cycling variation of temperature between 20 and 40 degrees C. Under the assumption of the bulk density and the bulk refractive index of PNIPAAm, thickness and viscosity of the film are obtained from simulations; the viscosity is correlated to the solvent content of the physisorbed layer.

  18. 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.

  19. Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach

    Science.gov (United States)

    Prucker, V.; Bockstedte, M.; Thoss, M.; Coto, P. B.

    2018-03-01

    A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

  20. Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach.

    Science.gov (United States)

    Prucker, V; Bockstedte, M; Thoss, M; Coto, P B

    2018-03-28

    A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

  1. Density functional theory and surface enhanced Raman spectroscopy studies of tautomeric hypoxanthine and its adsorption behaviors in electrochemical processes

    International Nuclear Information System (INIS)

    Huang, Wei; Jiang, Jin-Zhi; Chen, Liang; Zhang, Bi-Qi; Deng, Shu-Fen; Sun, Jian Jun; Chen, Wen-Kai

    2015-01-01

    ABSTRACT: Hypoxanthine, a purine heterocyclic compound with N and O atoms, has capability to combine metal ions or adsorb on metals. By using density functional theory (DFT) method calculation, the energy, charge distribution, molecular orbital and vibration spectra information of tautomeric hypoxanthine were given. Combined with these DFT results, the influence of pH on the structure of tautomeric hypoxanthine was studied by surface enhanced Raman spectroscopy (SERS). Electrochemical SERS was applied to study the properties of hypoxanthine/gold interface. It is found that the structure of adsorbed hypoxanthine was changed from slightly tilted to upright with negatively moving of potentials

  2. Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations

    OpenAIRE

    Kuisma, Mikael; Sakko, Arto; Rossi, Tuomas P.; Larsen, Ask H.; Enkovaara, Jussi; Lehtovaara, Lauri; Rantala, Tapio T.

    2015-01-01

    We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging close to the classical quasistatic limit around 3.4 eV. We base the observation on time-dependent density-functional theory simulations of the icosahedral silver clusters Ag$_{55}$ (1.06 nm), Ag$_{147}$ (1.60 nm), Ag$_{309}$ (2.14 nm), and Ag$_{561}$ (2.68 nm). The simulation method combines the adiabat...

  3. Comparative influence of land and sea surfaces on the Sahelian drought: a numerical study

    Directory of Open Access Journals (Sweden)

    Arona Diedhiou

    Full Text Available The aim of this work is to compare the relative impact of land and sea surface anomalies on Sahel rainfall and to describe the associated anomalies in the atmospheric general circulation. This sensitivity study was done with the Météo-France climate model: ARPEGE. The sensitivity to land surface conditions consists of changes in the management of water and heat exchanges by vegetation cover and bare soil. The sensitivity to ocean surfaces consists in forcing the lower boundary of the model with worldwide composite sea surface temperature (SST anomalies obtained from the difference between 4 dry Sahel years and 4 wet Sahel years observed since 1970. For each case, the spatiotemporal variability of the simulated rainfall anomaly and changes in the modelled tropical easterly jet (TEJ and African easterly jet (AEJ are discussed. The global changes in land surface evaporation have caused a rainfall deficit over the Sahel and over the Guinea Coast. No significant changes in the simulated TEJ and an enhancement of the AEJ are found; at the surface, the energy budget and the hydrological cycle are substantially modified. On the other hand, SST anomalies induce a negative rainfall anomaly over the Sahel and a positive rainfall anomaly to the south of this area. The rainfall deficit due to those anomalies is consistent with previous diagnostic and sensitivity studies. The TEJ is weaker and the AEJ is stronger than in the reference. The composite impact of SST and land surfaces anomalies is also analyzed: the simulated rainfall anomaly is similar to the observed mean African drought patterns. This work suggests that large-scale variations of surface conditions may have a substantial influence on Sahel rainfall and shows the importance of land surface parameterization in climate change modelling. In addition, it points out the interest in accurately considering the land and sea surfaces conditions in sensitivity studies on Sahel rainfall.

  4. Comparative influence of land and sea surfaces on the Sahelian drought: a numerical study

    Directory of Open Access Journals (Sweden)

    A. Diedhiou

    1996-01-01

    Full Text Available The aim of this work is to compare the relative impact of land and sea surface anomalies on Sahel rainfall and to describe the associated anomalies in the atmospheric general circulation. This sensitivity study was done with the Météo-France climate model: ARPEGE. The sensitivity to land surface conditions consists of changes in the management of water and heat exchanges by vegetation cover and bare soil. The sensitivity to ocean surfaces consists in forcing the lower boundary of the model with worldwide composite sea surface temperature (SST anomalies obtained from the difference between 4 dry Sahel years and 4 wet Sahel years observed since 1970. For each case, the spatiotemporal variability of the simulated rainfall anomaly and changes in the modelled tropical easterly jet (TEJ and African easterly jet (AEJ are discussed. The global changes in land surface evaporation have caused a rainfall deficit over the Sahel and over the Guinea Coast. No significant changes in the simulated TEJ and an enhancement of the AEJ are found; at the surface, the energy budget and the hydrological cycle are substantially modified. On the other hand, SST anomalies induce a negative rainfall anomaly over the Sahel and a positive rainfall anomaly to the south of this area. The rainfall deficit due to those anomalies is consistent with previous diagnostic and sensitivity studies. The TEJ is weaker and the AEJ is stronger than in the reference. The composite impact of SST and land surfaces anomalies is also analyzed: the simulated rainfall anomaly is similar to the observed mean African drought patterns. This work suggests that large-scale variations of surface conditions may have a substantial influence on Sahel rainfall and shows the importance of land surface parameterization in climate change modelling. In addition, it points out the interest in accurately considering the land and sea surfaces conditions in sensitivity studies on Sahel rainfall.

  5. Measuring treatment response to systemic therapy and predicting outcome in biliary tract cancer: comparing tumor size, volume, density, and metabolism.

    Science.gov (United States)

    Sahani, Dushyant V; Hayano, Koichi; Galluzzo, Anna; Zhu, Andrew X

    2015-04-01

    The purpose of this study was to evaluate the response of biliary tract cancer treated with multidrug chemotherapy using FDG PET in comparison with morphologic and density changes. In this phase II clinical trial, 28 patients with unresectable or metastatic biliary tract cancers treated with gemcitabine and oxaliplatin combined with bevacizumab (GEMOX-B) underwent FDG PET and contrast-enhanced CT at baseline and after the second cycle of the therapy (8 weeks). A single reviewer recorded tumor maximum standardized uptake value (SUVmax) along with size, volume (3D-sphere), and density. The percentage changes of the parameters were compared with progression-free survival at 7 months. Overall survival was compared with the percentage change of SUVmax. After 8 weeks, measurable reductions (±SD) in size (7.05±4.19 to 5.52±3.28 cm, -21.70%), volume (411.38±540.08 to 212.41±293.45 cm3, -48.36%), and density (60.76±20.65 to 50.68±16.89 HU, -15.59%) were noted along with a substantial drop in SUVmax (5.95±1.95 to 3.36±1.28, -43.52%). The SUVmax change showed positive correlations with tumor size change (R2=0.39, p=0.0004) and volumetric change (R2=0.34, p=0.001). Patients who showed a larger drop in SUVmax at 8 weeks correlated with favorable progression-free survival (p=0.02). ROC analysis showed that a 45% reduction in SUVmax was the best cutoff value to detect favorable progression-free survival patients. When we used this cutoff value, Kaplan-Meier analysis showed that patients with tumors showing greater reduction in SUVmax had favorable progression-free survival and overall survival (p=0.0009, p=0.03). In biliary tract cancers treated with GEMOX-B, the reduction of SUVmax after therapy is a better predictor for survival than morphologic and density changes.

  6. Radiochemical and immunohistochemical detection of low density lipoprotein surface binding by lymphocytes

    International Nuclear Information System (INIS)

    Melzner, I.; Hambitzer, R.; Haferkamp, O.

    1983-01-01

    Human peripheral blood lymphocytes bind and take up low density lipoprotein (LDL) by receptor-mediated endocytosis. The binding of LDL was determiend by incubation with 125 I-LDL and an immunohistochemical assay. By both techniques a diminished rate of binding was found when cells were freshly isolated from the blood, but increased 5 to 10 fold when lymphocytes were incubated in lipoprotein-deficient medium for 72 hours. In addition, it was shown immunohistochemically that only few ceels showed an LDL-dependent fluorescent labelling: approximately 5 to 10 % of the freshly isolated lymphocytes and 40 to 50 % of the cells incubated for 72 hours under lipoprotein-free conditions. The present data indicate that not only the high affinity LDL receptor described by Goldstein and Braun may be involved in the uptake of cholesterol by lymphocytes, but also other binding sites, which may have immunological function in some lymphocyte subpopulations. (author)

  7. Near-surface density profiling of Fe ion irradiated Si (100) using extremely asymmetric x-ray diffraction by variation of the wavelength

    Energy Technology Data Exchange (ETDEWEB)

    Khanbabaee, B., E-mail: khanbabaee@physik.uni-siegen.de; Pietsch, U. [Solid State Physics, University of Siegen, D-57068 Siegen (Germany); Facsko, S. [Helmholtz-Zentrum Dresden-Rossendorf, 01314 Dresden (Germany); Doyle, S. [Synchrotron Light Source ANKA, Hermann-von-Helmholtz-Platz 1, D-76344 Eggenstein-Leopoldshafen (Germany)

    2014-10-20

    In this work, we report on correlations between surface density variations and ion parameters during ion beam-induced surface patterning process. The near-surface density variations of irradiated Si(100) surfaces were investigated after off-normal irradiation with 5 keV Fe ions at different fluences. In order to reduce the x-ray probing depth to a thickness below 5 nm, the extremely asymmetrical x-ray diffraction by variation of wavelength was applied, exploiting x-ray refraction at the air-sample interface. Depth profiling was achieved by measuring x-ray rocking curves as function of varying wavelengths providing incidence angles down to 0°. The density variation was extracted from the deviations from kinematical Bragg angle at grazing incidence angles due to refraction of the x-ray beam at the air-sample interface. The simulations based on the dynamical theory of x-ray diffraction revealed that while a net near-surface density decreases with increasing ion fluence which is accompanied by surface patterning, there is a certain threshold of ion fluence to surface density modulation. Our finding suggests that the surface density variation can be relevant with the mechanism of pattern formation.

  8. 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

    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...... 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...... boundary conditions. We find an annual mass loss of the Greenland ice sheet of 210 ± 21 Gt yr-1 in the period from October 2003 to March 2008. This result is in good agreement with other studies of the Greenland ice sheet mass balance, based on different remote sensing techniques....

  9. Obtaining muonic density estimates via application of matrix formalism to proposed surface detector upgrade at the Pierre Auger Observatory

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, David; Engel, Ralph; Roth, Markus [Karlsruhe Institute of Technology, Karlsruhe (Germany); Collaboration: Pierre Auger-Collaboration

    2015-07-01

    Event-by-event identification of cosmic ray primary composition lends itself to enhanced event selection in the search for anisotropic arrival directions. Principally, the number of muons reaching Earth's surface in an extensive air shower is indicative of composition. The Pierre Auger Observatory seeks to capitalize on this axiom by improving reconstructed muonic density estimates via an upgrade to its surface detector array. This upgrade, consisting of placing a scintillator on top of each existing water Cherenkov detector, exploits the differing response of two detectors to muonic and electromagnetic particles. Exploitation of this difference may be expressed in a matrix formalism whose application to simulated proton and iron showers is presented here.

  10. 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.

  11. 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...

  12. 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

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

    KAUST Repository

    Bagdanavicius, Audrius; Bowen, Phil J.; Bradley, Derek; Lawes, Malcolm; Mansour, Morkous S.

    2015-01-01

    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

  14. Effect of mass density on surface morphology of electrodeposited manganese oxide films

    Science.gov (United States)

    Singh, Avtar; Kumar, Davinder; Thakur, Anup; Kaur, Raminder

    2018-05-01

    This work focus on high surface area morphology of manganese oxide films which are currently required for electrochemical capacitor electrode to enhance their performance. Electrodeposition of manganese oxide films was carried out using Chronoamperometry for different deposition time ranging from 30 to 120 sec. Cronoamperomertic I-T integrated data have been used to analyze active mass of all electrodeposited films. Morphological study of the deposited films with different mass was carried out through scanning electron microscopy. Film deposited for 30 sec time show highest porous morphology than others. Manganese oxide films with high porosity are suitable for electrochemical capacitor electrode.

  15. 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.

  16. 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.

  17. 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

  18. Reduced satellite cell density and myogenesis in Wagyu compared with Angus cattle as a possible explanation of its high marbling.

    Science.gov (United States)

    Fu, X; Yang, Q; Wang, B; Zhao, J; Zhu, M; Parish, S M; Du, M

    2018-05-01

    Mechanisms responsible for excellent marbling in Japanese black cattle, Wagyu, remain to be established. Because both muscle cells and intramuscular adipocytes are developed from mesenchymal progenitor cells during early muscle development, we hypothesized that intramuscular progenitor cells in Wagyu cattle have attenuated myogenic capacity in favor of adipogenesis, leading to high marbling but reduced muscle growth. Biceps femoris muscle biopsy samples were obtained from both Angus (n=3) and Wagyu (n=3) cattle at 12 months of age. Compared with Angus, the density of satellite cells was much lower in Wagyu muscle (by 45.8±10%, PAngus cattle. Because satellite cells are derived from fetal myogenic cells, the reduction in satellite cell density together with lower muscle fiber formation suggests that myogenesis was attenuated during early muscle development in Wagyu cattle. Given the shared pool of mesenchymal progenitor cells, the attenuated myogenesis likely shifts progenitor cells to adipogenesis during early development, which may contribute to high intramuscular adipocyte formation in Wagyu cattle.

  19. 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.

  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. Determination of the surface density of polyethylene glycol on gold nanoparticles by use of microscale thermogravimetric analysis.

    Science.gov (United States)

    Sebby, K B; Mansfield, E

    2015-04-01

    The widespread integration of nanoparticle technologies into biomedicine will depend on the ability to repeatedly create particles with well-defined properties and predictable behaviors. For this to happen, fast, reliable, inexpensive, and widely available techniques to characterize nanomaterials are needed. Characterization of the surface molecules is particularly important since the surface, including the surface molecule density, plays a dominant role in determining how nanoparticles interact with their surroundings. Here, 10 and 30 nm gold nanoparticle NIST Standard Reference Materials were functionalized with fluorescently labeled polyethylene glycol (PEG) with either thiolate or lipoic acid anchoring groups to evaluate analytical techniques for determining surface coverage. The coating of the nanoparticles was confirmed with dynamic light scattering, microscale thermogravimetric analysis (μ-TGA), and ultraviolet-visible (UV-vis) spectroscopy. A UV-vis method for determining gold nanoparticle concentrations that takes into account spectral broadening upon functionalization was developed. The amount of bound PEG was quantified with μ-TGA, a technique analogous to thermogravimetric analysis that uses quartz crystal microbalances, and fluorescence spectroscopy of displaced ligands. It is shown that μ-TGA is a convenient technique for the quantification of ligands bound to inorganic particles while sacrificing a minimal amount of sample, and the treatment of the functionalized nanoparticle dispersions with dithiothreitol may be insufficient to achieve complete displacement of the surface ligands for quantification by fluorescence measurements. The μ-TGA and fluorescence results were used to determine ligand footprint sizes-average areas occupied by each ligand on the particles' surface. The lipoic acid bound ligands had footprint sizes of 0.21 and 0.25 nm(2) on 10 and 30 nm particles, respectively while the thiolate ligands had footprint sizes of 0.085 and 0

  3. A density gradient of VAPG peptides on a cell-resisting surface achieves selective adhesion and directional migration of smooth muscle cells over fibroblasts.

    Science.gov (United States)

    Yu, Shan; Zuo, Xingang; Shen, Tao; Duan, Yiyuan; Mao, Zhengwei; Gao, Changyou

    2018-05-01

    Selective adhesion and migration of smooth muscle cells (SMCs) over fibroblasts (FIBs) is required to prevent adventitia fibrosis in vascular regeneration. In this study, a uniform cell-resisting layer of poly(ethylene glycol) (PEG) with a density gradient of azide groups was generated on a substrate by immobilizing two kinds of PEG molecules in a gradient manner. A density gradient of alkynyl-functionalized Val-Ala-Pro-Gly (VAPG) peptides was then prepared on the PEG layer via click chemistry. The VAPG density gradient was characterized by fluorescence imaging, revealing the gradual enhancement of the fluorescent intensity along the substrate direction. The adhesion and mobility of SMCs were selectively enhanced on the VAPG density gradient, leading to directional migration toward the higher peptide density (up to 84%). In contrast, the adhesion and mobility of FIBs were significantly weakened. The net displacement of SMCs also significantly increased compared with that on tissue culture polystyrene (TCPS) and that of FIBs on the gradient. The mitogen-activated protein kinase (MAPK) signaling pathways related to cell migration were studied, showing higher expressions of functional proteins from SMCs on the VAPG-modified surface in a density-dependent manner. For the first time the selective adhesion and directional migration of SMCs over FIBs was achieved by an elaborative design of a gradient surface, leading to a new insight in design of novel vascular regenerative materials. Selective cell adhesion and migration guided by regenerative biomaterials are extremely important for the regeneration of targeted tissues, which can avoid the drawbacks of incorrect and uncontrolled responses of tissue cells to implants. For example, selectivity of smooth muscle cells (SMCs) over fibroblasts (FIBs) is required to prevent adventitia fibrosis in vascular regeneration. Herein we prepare a uniform cell-repelling layer, on which SMCs-selective Val-Ala-Pro-Gly (VAPG) peptides

  4. Gas-phase formaldehyde adsorption isotherm studies on activated carbon: correlations of adsorption capacity to surface functional group density.

    Science.gov (United States)

    Carter, Ellison M; Katz, Lynn E; Speitel, Gerald E; Ramirez, David

    2011-08-01

    Formaldehyde (HCHO) adsorption isotherms were developed for the first time on three activated carbons representing one activated carbon fiber (ACF) cloth, one all-purpose granular activated carbon (GAC), and one GAC commercially promoted for gas-phase HCHO removal. The three activated carbons were evaluated for HCHO removal in the low-ppm(v) range and for water vapor adsorption from relative pressures of 0.1-0.9 at 26 °C where, according to the IUPAC isotherm classification system, the adsorption isotherms observed exhibited Type V behavior. A Type V adsorption isotherm model recently proposed by Qi and LeVan (Q-L) was selected to model the observed adsorption behavior because it reduces to a finite, nonzero limit at low partial pressures and it describes the entire range of adsorption considered in this study. The Q-L model was applied to a polar organic adsorbate to fit HCHO adsorption isotherms for the three activated carbons. The physical and chemical characteristics of the activated carbon surfaces were characterized using nitrogen adsorption isotherms, X-ray photoelectron spectroscopy (XPS), and Boehm titrations. At low concentrations, HCHO adsorption capacity was most strongly related to the density of basic surface functional groups (SFGs), while water vapor adsorption was most strongly influenced by the density of acidic SFGs.

  5. Comparative Evaluation of Conventional and Accelerated Castings on Marginal Fit and Surface Roughness

    Science.gov (United States)

    Jadhav, Vivek Dattatray; Motwani, Bhagwan K.; Shinde, Jitendra; Adhapure, Prasad

    2017-01-01

    Aims: The aim of this study was to evaluate the marginal fit and surface roughness of complete cast crowns made by a conventional and an accelerated casting technique. Settings and Design: This study was divided into three parts. In Part I, the marginal fit of full metal crowns made by both casting techniques in the vertical direction was checked, in Part II, the fit of sectional metal crowns in the horizontal direction made by both casting techniques was checked, and in Part III, the surface roughness of disc-shaped metal plate specimens made by both casting techniques was checked. Materials and Methods: A conventional technique was compared with an accelerated technique. In Part I of the study, the marginal fit of the full metal crowns as well as in Part II, the horizontal fit of sectional metal crowns made by both casting techniques was determined, and in Part III, the surface roughness of castings made with the same techniques was compared. Statistical Analysis Used: The results of the t-test and independent sample test do not indicate statistically significant differences in the marginal discrepancy detected between the two casting techniques. Results: For the marginal discrepancy and surface roughness, crowns fabricated with the accelerated technique were significantly different from those fabricated with the conventional technique. Conclusions: Accelerated casting technique showed quite satisfactory results, but the conventional technique was superior in terms of marginal fit and surface roughness. PMID:29042726

  6. On the Control of the Fixed Charge Densities in Al2O3-Based Silicon Surface Passivation Schemes.

    Science.gov (United States)

    Simon, Daniel K; Jordan, Paul M; Mikolajick, Thomas; Dirnstorfer, Ingo

    2015-12-30

    A controlled field-effect passivation by a well-defined density of fixed charges is crucial for modern solar cell surface passivation schemes. Al2O3 nanolayers grown by atomic layer deposition contain negative fixed charges. Electrical measurements on slant-etched layers reveal that these charges are located within a 1 nm distance to the interface with the Si substrate. When inserting additional interface layers, the fixed charge density can be continuously adjusted from 3.5 × 10(12) cm(-2) (negative polarity) to 0.0 and up to 4.0 × 10(12) cm(-2) (positive polarity). A HfO2 interface layer of one or more monolayers reduces the negative fixed charges in Al2O3 to zero. The role of HfO2 is described as an inert spacer controlling the distance between Al2O3 and the Si substrate. It is suggested that this spacer alters the nonstoichiometric initial Al2O3 growth regime, which is responsible for the charge formation. On the basis of this charge-free HfO2/Al2O3 stack, negative or positive fixed charges can be formed by introducing additional thin Al2O3 or SiO2 layers between the Si substrate and this HfO2/Al2O3 capping layer. All stacks provide very good passivation of the silicon surface. The measured effective carrier lifetimes are between 1 and 30 ms. This charge control in Al2O3 nanolayers allows the construction of zero-fixed-charge passivation layers as well as layers with tailored fixed charge densities for future solar cell concepts and other field-effect based devices.

  7. Surface chemistry and density distribution influence on visible luminescence of silicon quantum dots: an experimental and theoretical approach.

    Science.gov (United States)

    Dutt, Ateet; Matsumoto, Yasuhiro; Santana-Rodríguez, G; Ramos, Estrella; Monroy, B Marel; Santoyo Salazar, J

    2017-01-04

    The impact of the surface reconstruction of the density distribution and photoluminescence of silicon quantum dots (QDs) embedded in a silicon oxide matrix (SiO x ) has been studied. Annealing treatments carried out on the as-deposited samples provoked the effusion of hydrogen species. Moreover, depending on the surrounding density and coalescence of QDs, they resulted in a change in the average size of the particles depending on the initial local environment. The shift in the luminescence spectra all over the visible region (blue, green and red) shows a strong dependence on the resultant change in the size and/or the passivation environment of QDs. Density functional theoretical (DFT) calculations support this fact and explain the possible electronic transitions (HOMO-LUMO gap) involved. Passivation in the presence of oxygen species lowers the band gap of Si 29 and Si 35 nanoclusters up to 1.7 eV, whereas, surface passivation in the environment of hydrogen species increases the band gap up to 4.4 eV. These results show a good agreement with the quantum confinement model described in this work and explain the shift in the luminescence all over the visible region. The results reported here offer vital insight into the mechanism of emission from silicon quantum dots which has been one of the most debated topics in the last two decades. QDs with multiple size distribution in different local environments (band gap) observed in this work could be used for the fabrication of light emission diodes (LEDs) or shift-conversion thin films in third generation efficient tandem solar cells for the maximum absorption of the solar spectrum in different wavelength regions.

  8. Comparative study of pulsed laser cleaning applied to weathered marble surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ortiz, P., E-mail: mportcal@upo.es [Department of Physical, Chemical and Natural Systems, Universidad Pablo de Olavide, 41013 Seville (Spain); Antúnez, V.; Ortiz, R.; Martín, J.M. [Department of Physical, Chemical and Natural Systems, Universidad Pablo de Olavide, 41013 Seville (Spain); Gómez, M.A. [Instituto Andaluz de Patrimonio Histórico, Camino de los Descubrimientos s/n, 41092 Seville (Spain); Hortal, A.R.; Martínez-Haya, B. [Department of Physical, Chemical and Natural Systems, Universidad Pablo de Olavide, 41013 Seville (Spain)

    2013-10-15

    The removal of unwanted matter from surface stones is a demanding task in the conservation of cultural heritage. This paper investigates the effectiveness of near-infrared (IR) and ultraviolet (UV) laser pulses for the cleaning of surface deposits, iron oxide stains and different types of graffiti (black, red and green sprays and markers, and black cutting-edge ink) on dolomitic white marble. The performance of the laser techniques is compared to common cleaning methods on the same samples, namely pressurized water and chemical treatments. The degree of cleaning achieved with each technique is assessed by means of colorimetric measurements and X-ray microfluorescence. Eventual morphological changes induced on the marble substrate are monitored with optical and electronic microscopy. It is found that UV pulsed laser ablation at 266 nm manages to clean all the stains except the cutting-edge ink, although some degree of surface erosion is produced. The IR laser pulses at 1064 nm can remove surface deposits and black spray acceptably, but a yellowing is observed on the stone surface after treatment. An economic evaluation shows that pulsed laser cleaning techniques are advantageous for the rapid cleaning of small or inaccessible surface areas, although their extensive application becomes expensive due to the long operating times required.

  9. Comparative study of pulsed laser cleaning applied to weathered marble surfaces

    International Nuclear Information System (INIS)

    Ortiz, P.; Antúnez, V.; Ortiz, R.; Martín, J.M.; Gómez, M.A.; Hortal, A.R.; Martínez-Haya, B.

    2013-01-01

    The removal of unwanted matter from surface stones is a demanding task in the conservation of cultural heritage. This paper investigates the effectiveness of near-infrared (IR) and ultraviolet (UV) laser pulses for the cleaning of surface deposits, iron oxide stains and different types of graffiti (black, red and green sprays and markers, and black cutting-edge ink) on dolomitic white marble. The performance of the laser techniques is compared to common cleaning methods on the same samples, namely pressurized water and chemical treatments. The degree of cleaning achieved with each technique is assessed by means of colorimetric measurements and X-ray microfluorescence. Eventual morphological changes induced on the marble substrate are monitored with optical and electronic microscopy. It is found that UV pulsed laser ablation at 266 nm manages to clean all the stains except the cutting-edge ink, although some degree of surface erosion is produced. The IR laser pulses at 1064 nm can remove surface deposits and black spray acceptably, but a yellowing is observed on the stone surface after treatment. An economic evaluation shows that pulsed laser cleaning techniques are advantageous for the rapid cleaning of small or inaccessible surface areas, although their extensive application becomes expensive due to the long operating times required.

  10. Comparative study of pulsed laser cleaning applied to weathered marble surfaces

    Science.gov (United States)

    Ortiz, P.; Antúnez, V.; Ortiz, R.; Martín, J. M.; Gómez, M. A.; Hortal, A. R.; Martínez-Haya, B.

    2013-10-01

    The removal of unwanted matter from surface stones is a demanding task in the conservation of cultural heritage. This paper investigates the effectiveness of near-infrared (IR) and ultraviolet (UV) laser pulses for the cleaning of surface deposits, iron oxide stains and different types of graffiti (black, red and green sprays and markers, and black cutting-edge ink) on dolomitic white marble. The performance of the laser techniques is compared to common cleaning methods on the same samples, namely pressurized water and chemical treatments. The degree of cleaning achieved with each technique is assessed by means of colorimetric measurements and X-ray microfluorescence. Eventual morphological changes induced on the marble substrate are monitored with optical and electronic microscopy. It is found that UV pulsed laser ablation at 266 nm manages to clean all the stains except the cutting-edge ink, although some degree of surface erosion is produced. The IR laser pulses at 1064 nm can remove surface deposits and black spray acceptably, but a yellowing is observed on the stone surface after treatment. An economic evaluation shows that pulsed laser cleaning techniques are advantageous for the rapid cleaning of small or inaccessible surface areas, although their extensive application becomes expensive due to the long operating times required.

  11. 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

  12. Comparative study of fundamental and second-harmonic ICRF wave propagation and damping at high density in the Alcator tokamak

    International Nuclear Information System (INIS)

    Gaudreau, M.P.J.

    1981-09-01

    Due to the versatility of the high power apparatus, the fast magnetosonic branch is used with ω 0 = 1,2,3,4 ω/sub ci/, unlike most other ICRF experiments. Unusually high magnetic field (B 0 = 40 to 80 kG), plasma density (n/sub e/ = 10 13 - 5 x 10 14 /cm 3 ), generator frequency (f 0 = 90 to 200 MHz) and transmitter power, with shielded and unshielded antennas, are the key parameters of the experiment. This wide parameter range allows a direct comparison between fundamental and second harmonic regimes, and shielded and unshielded antennas, our prime goals. The real and imaginary parts of the parallel and perpendicular wave numbers are measured with extensive magnetic probe diagnostics for a spectrum of plasma parameters and compared with theory. Qualitative and quantitative evaluations of the wave structure and scaling laws are derived analytically in simple geometries and computed numerically for realistic plasma parameters and profiles. General figures of merit, such as radiation resistance and quality factor, are also derived and compared with the experiment. Secondary effects of the high power wave launching, such as changes in plasma current, density, Z/sub eff/, energetic neutral flux, soft x-rays, neutron flux, and impurities are also discussed. Most important, a general synthesis of the many engineering, physics, and experimental problems and conclusions of the Alcator A ICRF program are inspected in detail. Finally, the derived and experimentally determined scaling laws and engineering constraints are used to estimate the ICRF requrements, advantages, and potential pitfalls of the next generations of experiments on the Alcator tokamaks

  13. Accounting for surface reflectance in the derivation of vertical column densities of NO2 from airborne imaging DOAS

    Science.gov (United States)

    Meier, Andreas Carlos; Schönhardt, Anja; Richter, Andreas; Bösch, Tim; Seyler, André; Constantin, Daniel Eduard; Shaiganfar, Reza; Merlaud, Alexis; Ruhtz, Thomas; Wagner, Thomas; van Roozendael, Michel; Burrows, John. P.

    2016-04-01

    Nitrogen oxides, NOx (NOx = NO + NO2) play a key role in tropospheric chemistry. In addition to their directly harmful effects on the respiratory system of living organisms, they influence the levels of tropospheric ozone and contribute to acid rain and eutrophication of ecosystems. As they are produced in combustion processes, they can serve as an indicator for anthropogenic air pollution. In the late summers of 2014 and 2015, two extensive measurement campaigns were conducted in Romania by several European research institutes, with financial support from ESA. The AROMAT / AROMAT-2 campaigns (Airborne ROmanian Measurements of Aerosols and Trace gases) were dedicated to measurements of air quality parameters utilizing newly developed instrumentation at state-of-the-art. The experiences gained will help to calibrate and validate the measurements taken by the upcoming Sentinel-S5p mission scheduled for launch in 2016. The IUP Bremen contributed to these campaigns with its airborne imaging DOAS (Differential Optical Absorption Spectroscopy) instrument AirMAP (Airborne imaging DOAS instrument for Measurements of Atmospheric Pollution). AirMAP allows retrieving spatial distributions of trace gas columns densities in a stripe below the aircraft. The measurements have a high spatial resolution of approximately 30 x 80 m2 (along x across track) at a typical flight altitude of 3000 m. Supported by the instrumental setup and the large swath, gapless maps of trace gas distributions above a large city, like Bucharest or Berlin, can be acquired within a time window of approximately two hours. These properties make AirMAP a valuable tool for the validation of trace gas measurements from space. DOAS retrievals yield the density of absorbers integrated along the light path of the measurement. The light path is altered with a changing surface reflectance, leading to enhanced / reduced slant column densities of NO2 depending on surface properties. This effect must be considered in

  14. 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...

  15. Manganese concentrations in the air of the Montreal (Canada) subway in relation to surface automobile traffic density

    Energy Technology Data Exchange (ETDEWEB)

    Boudia, Nacera; Gareau, Lise; Zayed, Joseph [GRIS Interdisciplinary Health Research Group, University of Montreal (Canada); Halley, Renee [Transport Montreal Society (Canada); Kennedy, Greg [Department of Engineering Physics, Ecole Polytechnique de Montreal, Montreal (Canada); Lambert, Jean [Department of Social and Preventive Medicine, Faculty of Medicine, University of Montreal (Canada)

    2006-07-31

    Methylcyclopentadienyl manganese tricarbonyl (MMT) is an organic derivative of manganese (Mn), used since 1976 in Canadian gasoline as an octane enhancer. Its combustion leads to the emission of Mn particles. Several studies carried out by our research group have established a correlation between atmospheric Mn concentrations and automobile traffic density, suggesting that MMT in gasoline could play a significant role. This study aims to measure Mn concentrations in the air of the underground subway in Montreal (Canada) and to examine the relation with nearby surface automobile traffic density and, by extension, with the use of MMT in gasoline. Three subway stations were chosen for their location in different microenvironments with different traffic densities. Respirable (MnR<5 {mu}m) and total Mn (MnT) were sampled over two weeks, 5 days/week, 12 h/day. For the station located in the lower traffic density area, relatively low levels of MnR and MnT were found, with averages of 0.018 and 0.032 {mu}g/m{sup 3}, respectively. These concentrations are within the range of the background levels in Montreal. For the other two stations, the average concentrations of MnR were twice as high and exceeded the US EPA reference concentration of 0.05 {mu}g/m{sup 3}. Although there may be several sources of Mn from different components of the subway structure and vehicles, no correlation was found between subway traffic and atmospheric Mn in the subway. Since the air in the underground subway is pumped directly from outside without filtration, our findings strongly suggest that the combustion of MMT in automobiles is an important factor. (author)

  16. 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

  17. A comparative investigation of bone surface after cutting with mechanical tools and Er:YAG laser.

    Science.gov (United States)

    Baek, Kyung-Won; Deibel, Waldemar; Marinov, Dilyan; Griessen, Mathias; Dard, Michel; Bruno, Alfredo; Zeilhofer, Hans-Florian; Cattin, Philippe; Juergens, Philipp

    2015-07-01

    Despite of the long history of medical application, laser ablation of bone tissue became successful only recently. Laser bone cutting is proven to have higher accuracy and to increase bone healing compared to conventional mechanical bone cutting. But the reason of subsequent better healing is not biologically explained yet. In this study we present our experience with an integrated miniaturized laser system mounted on a surgical lightweight robotic arm. An Erbium-doped Yttrium Aluminium Garnet (Er:YAG) laser and a piezoelectric (PZE) osteotome were used for comparison. In six grown up female Göttingen minipigs, comparative surgical interventions were done on the edentulous mandibular ridge. Our laser system was used to create different shapes of bone defects on the left side of the mandible. On the contralateral side, similar bone defects were created by PZE osteotome. Small bone samples were harvested to compare the immediate post-operative cut surface. The analysis of the cut surface of the laser osteotomy and conventional mechanical osteotomy revealed an essential difference. The scanning electron microscopy (SEM) analysis showed biologically open cut surfaces from the laser osteotomy. The samples from PZE osteotomy showed a flattened tissue structure over the cut surface, resembling the "smear layer" from tooth preparation. We concluded that our new finding with the mechanical osteotomy suggests a biological explanation to the expected difference in subsequent bone healing. Our hypothesis is that the difference of surface characteristic yields to different bleeding pattern and subsequently results in different bone healing. The analyses of bone healing will support our hypothesis. © 2015 Wiley Periodicals, Inc.

  18. Response of the Shockley surface state on Cu(111) to an external electrical field: A density-functional theory study

    Science.gov (United States)

    Berland, Kristian; Hyldgaard, Per; Einstein, T. L.

    2011-03-01

    We study the response of the Cu(111) Shockley surface state to an external electrical field E by combining a density-functional theory calculation for a finite slab geometry with an analysis of the Kohn-Sham wavefunctions to obtain a well-converged characterization. We find that the surface state displays isotropic dispersion, quadratic until the Fermi wave vector but with a significant quartic contribution beyond. We find that the shift in band minimum and effective mass depend linearly on E. Most change in electrostatic potential profile, and charge transfer occurs outside the outermost copper atoms, and most of the screening is due to bulk electrons. Our analysis is facilitated by a method used to decouple the Kohn-Sham states due to the finite slab geometry, using a rotation in Hilbert space. We discuss applications to tuning the Fermi wavelength and so the many patterns attributed to metallic surface states. Supported by (KB and PH) Swedish Vetenskapsrådet VR 621-2008-4346 and (TLE) NSF CHE 07-50334 & UMD MRSEC DMR 05-20471.

  19. Evaluating a new paradigm for comparing surface disinfection in clinical practice.

    Science.gov (United States)

    Carling, Philip C; Perkins, Jennifer; Ferguson, JoAnn; Thomasser, Anita

    2014-11-01

    Despite an increasing understanding of the importance of near-patient surfaces in the transmission of healthcare-associated pathogens, there remains a need to define the relative clinical effectiveness of disinfection interventions. A serial 2-phase evaluation of the clinical effectiveness of 2 surface disinfectants. A general acute care hospital. A unique system for quantifying bioburden reduction while monitoring the possible impact of differences in cleaning thoroughness was used to compare the clinical effectiveness of a traditional quaternary ammonium compound (QAC) and a novel peracetic acid/hydrogen peroxide disinfectant (ND) as part of terminal room cleaning. As a result of QAC cleaning, 93 (40%) of 237 cleaned surfaces confirmed by fluorescent marker (DAZO) removal were found to have complete removal of aerobic bioburden. During the ND phase of the study, bioburden was removed from 211 (77%) of 274 cleaned surfaces. Because there was no difference in the thoroughness of cleaning with either disinfectant (65.3% and 66.4%), the significant ([Formula: see text]) difference in bioburden reduction can be attributed to better cleaning efficacy with the ND. In the context of the study design, the ND was 1.93 times more effective in removing bacterial burden than the QAC ([Formula: see text]). Furthermore, the study design represents a new research paradigm in which 2 interventions can be compared by concomitantly and objectively analyzing both the product and process variables in a manner that can be used to define the relative effectiveness of all disinfection cleaning interventions.

  20. 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.

  1. 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).

  2. 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)

  3. 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

  4. Comparative of fibroblast and osteoblast cells adhesion on surface modified nanofibrous substrates based on polycaprolactone.

    Science.gov (United States)

    Sharifi, Fereshteh; Irani, Shiva; Zandi, Mojgan; Soleimani, Masoud; Atyabi, Seyed Mohammad

    2016-12-01

    One of the determinant factors for successful bioengineering is to achieve appropriate nano-topography and three-dimensional substrate. In this research, polycaprolactone (PCL) nano-fibrous mat with different roughness modified with O 2 plasma was fabricated via electrospinning. The purpose of this study was to evaluate the effect of plasma modification along with surface nano-topography of mats on the quality of human fibroblast (HDFs) and osteoblast cells (OSTs)-substrate interaction. Surface properties were studied using scanning electron microscopy (SEM), atomic force microscopy (AFM), contact angle, Fourier-transformation infrared spectroscopy. We evaluated mechanical properties of fabricated mats by tensile test. The viability and proliferation of HDFs and OSTs on the substrates were followed by 3-[4, 5-dimethylthiazol-2-yl]-2, 5-diphenyltetrazolium bromide (MTT). Mineralization of the substrate was determined by alizarin red staining method and calcium content of OSTs was determined by calcium content kit. Cells morphology was studied by SEM analysis. The results revealed that the plasma-treated electrospun nano-fibrous substrate with higher roughness was an excellent designed substrate. A bioactive topography for stimulating proliferation of HDFs and OSTs is to accelerate the latter's differentiation time. Therefore, the PCL substrate with high density and major nano-topography were considered as a bio-functional and elegant bio-substrate for tissue regeneration applications.

  5. Topographic power spectral density study of the effect of surface treatment processes on niobium for superconducting radio frequency accelerator cavities

    Science.gov (United States)

    Xu, Chen; Tian, Hui; Reece, Charles E.; Kelley, Michael J.

    2012-04-01

    Microroughness is viewed as a critical issue for attaining optimum performance of superconducting radio frequency accelerator cavities. The principal surface smoothing methods are buffered chemical polish (BCP) and electropolish (EP). The resulting topography is characterized by atomic force microscopy (AFM). The power spectral density (PSD) of AFM data provides a more thorough description of the topography than a single-value roughness measurement. In this work, one dimensional average PSD functions derived from topography of BCP and EP with different controlled starting conditions and durations have been fitted with a combination of power law, K correlation, and shifted Gaussian models to extract characteristic parameters at different spatial harmonic scales. While the simplest characterizations of these data are not new, the systematic tracking of scale-specific roughness as a function of processing is new and offers feedback for tighter process prescriptions more knowledgably targeted at beneficial niobium topography for superconducting radio frequency applications.

  6. Topographic power spectral density study of the effect of surface treatment processes on niobium for superconducting radio frequency accelerator cavities

    International Nuclear Information System (INIS)

    Reece, Charles; Tian, Hui; Kelley, Michael; Xu, Chen

    2012-01-01

    Microroughness is viewed as a critical issue for attaining optimum performance of superconducting radio frequency accelerator cavities. The principal surface smoothing methods are buffered chemical polish (BCP) and electropolish (EP). The resulting topography is characterized by atomic force microscopy (AFM). The power spectral density (PSD) of AFM data provides a more thorough description of the topography than a single-value roughness measurement. In this work, one dimensional average PSD functions derived from topography of BCP and EP with different controlled starting conditions and durations have been fitted with a combination of power law, K correlation, and shifted Gaussian models to extract characteristic parameters at different spatial harmonic scales. While the simplest characterizations of these data are not new, the systematic tracking of scale-specific roughness as a function of processing is new and offers feedback for tighter process prescriptions more knowledgably targeted at beneficial niobium topography for superconducting radio frequency applications.

  7. M-dwarf exoplanet surface density distribution. A log-normal fit from 0.07 to 400 AU

    Science.gov (United States)

    Meyer, Michael R.; Amara, Adam; Reggiani, Maddalena; Quanz, Sascha P.

    2018-04-01

    Aims: We fit a log-normal function to the M-dwarf orbital surface density distribution of gas giant planets, over the mass range 1-10 times that of Jupiter, from 0.07 to 400 AU. Methods: We used a Markov chain Monte Carlo approach to explore the likelihoods of various parameter values consistent with point estimates of the data given our assumed functional form. Results: This fit is consistent with radial velocity, microlensing, and direct-imaging observations, is well-motivated from theoretical and phenomenological points of view, and predicts results of future surveys. We present probability distributions for each parameter and a maximum likelihood estimate solution. Conclusions: We suggest that this function makes more physical sense than other widely used functions, and we explore the implications of our results on the design of future exoplanet surveys.

  8. 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.

  9. Comparative studies of vertebrate scavenger receptor class B type 1: a high-density lipoprotein binding protein

    Directory of Open Access Journals (Sweden)

    Holmes RS

    2012-06-01

    Full Text Available Roger S Holmes,1,2 Laura A Cox11Department of Genetics and Southwest National Primate Research Center, Texas Biomedical Research Institute, San Antonio, TX, USA; 2School of Biomolecular and Physical Sciences, Griffith University, Nathan, Queensland, AustraliaAbstract: Scavenger receptor class B type 1 protein (SCARB1 plays an essential role in cholesterol homeostasis and functions in binding high density lipoprotein cholesterol (HDL in liver and other tissues of the body. SCARB1 also functions in lymphocyte homeostasis and in the uptake of hepatitis C virus (HCV by the liver. A genetic deficiency of this protein results in autoimmune disorders and significant changes in blood cholesterol phenotype. Comparative SCARB1 amino acid sequences and structures and SCARB1 gene locations were examined using data from several vertebrate genome projects. Vertebrate SCARB1 sequences shared 50%–99% identity as compared with 28%–31% sequence identities with other CD36-like superfamily members, ie, SCARB2 and SCARB3 (also called CD36. At least eight N-glycosylation sites were conserved among most of the vertebrate SCARB1 proteins examined. Sequence alignments, key amino acid residues, and conserved predicted secondary structures were also studied, including: cytoplasmic, transmembrane, and exoplasmic sequences; conserved N-terminal and C-terminal transmembrane glycines which participate in oligomer formation; conserved cystine disulfides and a free SH residue which participates in lipid transport; carboxyl terminal PDZ-binding domain sequences (Ala507-Arg/Lys508-Leu509; and 30 conserved proline and 18 conserved glycine residues, which may contribute to short loop formation within the exoplasmic HDL-binding sequence. Vertebrate SCARB1 genes usually contained 12 coding exons. The human SCARB1 gene contained CpG islands, micro RNA binding sites, and several transcription factor binding sites (including PPARG which may contribute to the high level (13.7 times

  10. 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.

  11. Density Functional Theory Calculations Revealing Metal-like Band Structures for Ultrathin Ge {111} and {211} Surface Layers.

    Science.gov (United States)

    Tan, Chih-Shan; Huang, Michael Hsuan-Yi

    2018-05-21

    To find out if germanium should also possess facet-dependent electrical conductivity properties, surface state density functional theory (DFT) calculations were performed on 1-6 layers of Ge (100), (110), (111), and (211) planes. Tunable Ge (100) and (110) planes always present the same semiconducting band structure with a band gap of 0.67 eV expected of bulk germanium. In contrast, 1, 2, 4, and 5 layers of Ge (111) and (211) plane models show metal-like band structures with continuous density of states (DOS) throughout the entire band. For 3 and 6 layers of Ge (111) and (211) plane models, the normal semiconducting band structure was obtained. The plane layers with metal-like band structures also show Ge-Ge bond length deviations and bond distortions, as well as significantly different 4s and 4p frontier orbital electron count and their relative percentages integrated over the valence and conduction bands from those of the semiconducting state. These differences should contribute to strikingly dissimilar band structures. The calculation results suggest observation of facet-dependent electrical conductivity properties of germanium materials, and transistors made of germanium may also need to consider the facet effects with shrinking dimensions approaching 3 nm. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Large-eddy-simulation approach in understanding flow structures of 2D turbulent density currents over sloping surfaces

    Science.gov (United States)

    Nayamatullah, M.; Rao Pillalamarri, Narasimha; Bhaganagar, Kiran

    2018-04-01

    A numerical investigation was performed to understand the flow dynamics of 2D density currents over sloping surfaces. Large eddy simulation was conducted for lock-exchange (L-E) release currents and overflows. 2D Navier-Stokes equations were solved using the Boussinesq approximation. The effects of the lock aspect-ratio (height/length of lock), slope, and Reynolds number on the flow structures and turbulence mixing have been analyzed. Results have confirmed buoyancy within the head of the two-dimensional currents is not conserved which contradicts the classical thermal theory. The lock aspect-ratio dictates the fraction of initial buoyancy which is carried by the head of the current at the beginning of the slumping (horizontal) and accelerating phase (over a slope), which has important implications on turbulence kinetic energy production, and hence mixing in the current. For L-E flows over a slope, increasing slope angle enhances the turbulence production. Increasing slope results in shear reversal within the density current resulting in shear-instabilities. Differences in turbulence production mechanisms and flow structures exist between the L-E and constant-flux release currents resulting in significant differences in the flow characteristics between different releases.

  13. 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 < 38 µm with variations of grinding time for 40 h (SC) and 80 h (SD) respectively. All of the samples were activated by 0.4 M 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.

  14. Pattern of peripapillary capillary density loss in ischemic optic neuropathy compared to that in primary open-angle glaucoma.

    Directory of Open Access Journals (Sweden)

    Masoud Aghsaei Fard

    Full Text Available Both non-arteritic anterior ischemic optic neuropathy (NAION and primary open-angle glaucoma (POAG damage retinal ganglion cell axons, which are perfused by the radial peripapillary capillaries. To evaluate the pattern of ischemia, we compared peripapillary capillary density (PCD in NAION eyes to POAG eyes matched for visual field mean deviation and retinal nerve fiber layer thickness.31 chronic NAION (>6 months after the acute event and unaffected fellow eyes (31 subjects, 42 moderate and severe POAG eyes (27 subjects, and 77 control eyes (46 healthy subjects were imaged with a commercial optical coherence tomography angiography system (AngioVue, Avanti RTVue-XR, Optovue, CA at two academic institutions. Two concentric circles of diameters 1.95mm (inner and 3.45mm (outer were manually placed on images centered on the optic nerve head, producing an annular region-of-interest. Image analysis with major vessel removal was performed using a custom program. Whole-image, whole-annulus, and sectoral PCDs were measured.Whole-image and whole-annulus PCDs in NAION and moderate and severe POAG eyes were significantly decreased compared to unaffected fellow eyes and control eyes (all P<0.001. Superior and temporal PCD values were affected more than other sectors in both NAION and POAG groups compared to control group. Whole-image and whole-annulus PCDs were not statistically different between NAION and POAG eyes (both P = 0.99. However, of all peripapillary sectors, the inferior sector PCD value was less affected in POAG eyes compared to NAION eyes (P = 0.001. Univariate analysis results also revealed a significant positive correlation between superior and inferior PCDs and corresponding RNFL thicknesses. The inferior sector correlation was greater in POAG than NAION eyes.While the whole PCD values were not different in chronic NAION and POAG, the greater correlation of inferior PCD with corresponding RNFL sectors in POAG compared to NAION suggests greater

  15. Influence of the surgical technique and surface roughness on the primary stability of an implant in artificial bone with a density equivalent to maxillary bone: a laboratory study.

    NARCIS (Netherlands)

    Tabassum, A.; Meijer, G.J.; Wolke, J.G.C.; Jansen, J.A.

    2009-01-01

    OBJECTIVE: The aim of this biomechanical study was to assess the effect of surgical technique and surface roughness on primary implant stability in low-density bone. MATERIAL AND METHODS: Eighty screw-shaped (Biocomp) implants with machined or etched surface topography were inserted into a

  16. 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.

  17. 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)

  18. Comparing the Microsoft Kinect to a traditional mouse for adjusting the viewed tissue densities of three-dimensional anatomical structures

    Science.gov (United States)

    Juhnke, Bethany; Berron, Monica; Philip, Adriana; Williams, Jordan; Holub, Joseph; Winer, Eliot

    2013-03-01

    Advancements in medical image visualization in recent years have enabled three-dimensional (3D) medical images to be volume-rendered from magnetic resonance imaging (MRI) and computed tomography (CT) scans. Medical data is crucial for patient diagnosis and medical education, and analyzing these three-dimensional models rather than two-dimensional (2D) slices would enable more efficient analysis by surgeons and physicians, especially non-radiologists. An interaction device that is intuitive, robust, and easily learned is necessary to integrate 3D modeling software into the medical community. The keyboard and mouse configuration does not readily manipulate 3D models because these traditional interface devices function within two degrees of freedom, not the six degrees of freedom presented in three dimensions. Using a familiar, commercial-off-the-shelf (COTS) device for interaction would minimize training time and enable maximum usability with 3D medical images. Multiple techniques are available to manipulate 3D medical images and provide doctors more innovative ways of visualizing patient data. One such example is windowing. Windowing is used to adjust the viewed tissue density of digital medical data. A software platform available at the Virtual Reality Applications Center (VRAC), named Isis, was used to visualize and interact with the 3D representations of medical data. In this paper, we present the methodology and results of a user study that examined the usability of windowing 3D medical imaging using a Kinect™ device compared to a traditional mouse.

  19. 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

  20. Evaluation of mandibular posterior single implants with two different surfaces: a 5-year comparative study.

    Science.gov (United States)

    Jung, Ui-Won; Choi, Jung-Yoo; Kim, Chang-Sung; Cho, Kyoo-Sung; Chai, Jung-Kiu; Kim, Chong-Kwan; Choi, Seong-Ho

    2008-10-01

    Anatomic and biomechanical limitations can jeopardize successful single implantation in the mandibular posterior area. To overcome the limitations, the design and the surface of the fixtures were modified. This study evaluated the cumulative survival rate (CSR) of mandibular molars replaced with a sand-blasted, large-grit, acid-etched (SLA) single implant or an anodized (ANO) single implant and examined associated factors, such as the surface treatment, position, and length and diameter of the implants. One hundred ninety-three single implants restored with an SLA implant and 112 single implants restored with an ANO implant in the mandibular molar area were selected from subjects who had visited the Department of Periodontology, Dental Hospital of Yonsei University, from March 2001 through June 2006. In the SLA group, 123 and 70 implants were placed in the first and second molar area, respectively. In the ANO group, 55 and 57 implants were placed in the first and second molar area, respectively. The 1- to 6-year CSR of the SLA and ANO groups was calculated using the life-table analysis. In addition, associated factors, such as the surface treatment, position, and length and diameter of the implants, were compared and analyzed using the chi(2) test (P CSR of 98.96%; four of 112 ANO implants failed, giving a CSR of 96.43%. There were no significant differences with regard to the surface treatment, position, and length and diameter of the implants. Despite the anatomic and biomechanical limitation in the mandibular posterior area, mandibular posterior single implants showed a high CSR during the observation period. Mandibular posterior single implants can be an effective and reliable treatment modality that is not affected by the surface treatment, position, or length and diameter of the implant.

  1. 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

  2. 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

  3. 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

    2017-07-21

    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.

  4. In-situ determination of electronic surface and volume defect density of amorphous silicon (a-Si:H) and silicon alloys

    International Nuclear Information System (INIS)

    Siebke, F.

    1992-07-01

    The density of localized gap states in the bulk and in the near-surface region of amorphous hydrogenated silicon (a-Si:H) was measured for non oxidized undoped, B-doped and P-doped samples as well as for films with low carbon (C) and germanium (Ge) content. Also the influence of light soaking on the bulk and surface density of states was investigated. The samples were prepared by rf glow discharge in an UHV-system at substrate temperatures between 100degC and 400degC and transferred to the analysis chamber by a vacuum lock. We combined the constant photocurrent method (CPM) and the total-yield photoelectron spectroscopy (TY) to obtain in-situ information about the defect densities. While the first method yields information about the density of states in the bulk, the other method obtains the density of occupied states in the near-surface region. The mean information depth of the TY-measurements is limited by the escape lenght of photoelectrons and can be estimated to 5 nm. In addition to the defect density the position of the Fermi energy was determined for the bulk by dark conductivity measurements and at the surface using a calibrated Kelvin probe. (orig.)

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. Stellar Populations in the Central 0.5 pc of the Galaxy. I. A New Method for Constructing Luminosity Functions and Surface-density Profiles

    Science.gov (United States)

    Do, T.; Lu, J. R.; Ghez, A. M.; Morris, M. R.; Yelda, S.; Martinez, G. D.; Wright, S. A.; Matthews, K.

    2013-02-01

    We present new high angular resolution near-infrared spectroscopic observations of the nuclear star cluster surrounding the Milky Way's central supermassive black hole. Using the integral-field spectrograph OSIRIS on Keck II behind the laser-guide-star adaptive optics system, this spectroscopic survey enables us to separate early-type (young, 4-6 Myr) and late-type (old, >1 Gyr) stars with a completeness of 50% down to K' = 15.5 mag, which corresponds to ~10 M ⊙ for the early-type stars. This work increases the radial extent of reported OSIRIS/Keck measurements by more than a factor of three from 4'' to 14'' (0.16 to 0.56 pc), along the projected disk of young stars. For our analysis, we implement a new method of completeness correction using a combination of star-planting simulations and Bayesian inference. We assign probabilities for the spectral type of every source detected in deep imaging down to K' = 15.5 mag using information from spectra, simulations, number counts, and the distribution of stars. The inferred radial surface-density profiles, Σ(R)vpropR -Γ, for the young stars and late-type giants are consistent with earlier results (Γearly = 0.93 ± 0.09, Γlate = 0.16 ± 0.07). The late-type surface-density profile is approximately flat out to the edge of the survey. While the late-type stellar luminosity function is consistent with the Galactic bulge, the completeness-corrected luminosity function of the early-type stars has significantly more young stars at faint magnitudes compared with previous surveys with similar depth. This luminosity function indicates that the corresponding mass function of the young stars is likely less top-heavy than that inferred from previous surveys.

  10. Landsat and Local Land Surface Temperatures in a Heterogeneous Terrain Compared to MODIS Values

    Directory of Open Access Journals (Sweden)

    Gemma Simó

    2016-10-01

    Full Text Available Land Surface Temperature (LST as provided by remote sensing onboard satellites is a key parameter for a number of applications in Earth System studies, such as numerical modelling or regional estimation of surface energy and water fluxes. In the case of Moderate Resolution Imaging Spectroradiometer (MODIS onboard Terra or Aqua, pixels have resolutions near 1 km 2 , LST values being an average of the real subpixel variability of LST, which can be significant for heterogeneous terrain. Here, we use Landsat 7 LST decametre-scale fields to evaluate the temporal and spatial variability at the kilometre scale and compare the resulting average values to those provided by MODIS for the same observation time, for the very heterogeneous Campus of the University of the Balearic Islands (Mallorca, Western Mediterranean, with an area of about 1 km 2 , for a period between 2014 and 2016. Variations of LST between 10 and 20 K are often found at the sub-kilometre scale. In addition, MODIS values are compared to the ground truth for one point in the Campus, as obtained from a four-component net radiometer, and a bias of 3.2 K was found in addition to a Root Mean Square Error (RMSE of 4.2 K. An indication of a more elaborated local measurement strategy in the Campus is given, using an array of radiometers distributed in the area.

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. Fitness function and nonunique solutions in x-ray reflectivity curve fitting: crosserror between surface roughness and mass density

    International Nuclear Information System (INIS)

    Tiilikainen, J; Bosund, V; Mattila, M; Hakkarainen, T; Sormunen, J; Lipsanen, H

    2007-01-01

    Nonunique solutions of the x-ray reflectivity (XRR) curve fitting problem were studied by modelling layer structures with neural networks and designing a fitness function to handle the nonidealities of measurements. Modelled atomic-layer-deposited aluminium oxide film structures were used in the simulations to calculate XRR curves based on Parratt's formalism. This approach reduced the dimensionality of the parameter space and allowed the use of fitness landscapes in the study of nonunique solutions. Fitness landscapes, where the height in a map represents the fitness value as a function of the process parameters, revealed tracks where the local fitness optima lie. The tracks were projected on the physical parameter space thus allowing the construction of the crosserror equation between weakly determined parameters, i.e. between the mass density and the surface roughness of a layer. The equation gives the minimum error for the other parameters which is a consequence of the nonuniqueness of the solution if noise is present. Furthermore, the existence of a possible unique solution in a certain parameter range was found to be dependent on the layer thickness and the signal-to-noise ratio

  18. 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.

  19. 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.

  20. Soil surface roughness: comparing old and new measuring methods and application in a soil erosion model

    Science.gov (United States)

    Thomsen, L. M.; Baartman, J. E. M.; Barneveld, R. J.; Starkloff, T.; Stolte, J.

    2015-04-01

    Quantification of soil roughness, i.e. the irregularities of the soil surface due to soil texture, aggregates, rock fragments and land management, is important as it affects surface storage, infiltration, overland flow, and ultimately sediment detachment and erosion. Roughness has been measured in the field using both contact methods (such as roller chain and pinboard) and sensor methods (such as stereophotogrammetry and terrestrial laser scanning (TLS)). A novel depth-sensing technique, originating in the gaming industry, has recently become available for earth sciences: the Xtion Pro method. Roughness data obtained using various methods are assumed to be similar; this assumption is tested in this study by comparing five different methods to measure roughness in the field on 1 m2 agricultural plots with different management (ploughing, harrowing, forest and direct seeding on stubble) in southern Norway. Subsequently, the values were used as input for the LISEM soil erosion model to test their effect on the simulated hydrograph at catchment scale. Results show that statistically significant differences between the methods were obtained only for the fields with direct seeding on stubble; for the other land management types the methods were in agreement. The spatial resolution of the contact methods was much lower than for the sensor methods (10 000 versus at least 57 000 points per square metre). In terms of costs and ease of use in the field, the Xtion Pro method is promising. Results from the LISEM model indicate that especially the roller chain overestimated the random roughness (RR) values and the model subsequently calculated less surface runoff than measured. In conclusion, the choice of measurement method for roughness data matters and depends on the required accuracy, resolution, mobility in the field and available budget. It is recommended to use only one method within one study.

  1. 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

  2. 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

  3. Prediction of Surface Roughness in End Milling Process Using Intelligent Systems: A Comparative Study

    Directory of Open Access Journals (Sweden)

    Abdel Badie Sharkawy

    2011-01-01

    Full Text Available A study is presented to model surface roughness in end milling process. Three types of intelligent networks have been considered. They are (i radial basis function neural networks (RBFNs, (ii adaptive neurofuzzy inference systems (ANFISs, and (iii genetically evolved fuzzy inference systems (G-FISs. The machining parameters, namely, the spindle speed, feed rate, and depth of cut have been used as inputs to model the workpiece surface roughness. The goal is to get the best prediction accuracy. The procedure is illustrated using experimental data of end milling 6061 aluminum alloy. The three networks have been trained using experimental training data. After training, they have been examined using another set of data, that is, validation data. Results are compared with previously published results. It is concluded that ANFIS networks may suffer the local minima problem, and genetic tuning of fuzzy networks cannot insure perfect optimality unless suitable parameter setting (population size, number of generations etc. and tuning range for the FIS, parameters are used which can be hardly satisfied. It is shown that the RBFN model has the best performance (prediction accuracy in this particular case.

  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 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...

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

    KAUST Repository

    Ziani, Ahmed; Harb, Moussab; Noureldine, Dalal; Takanabe, Kazuhiro

    2015-01-01

    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

  7. Comparing gravity-based to seismic-derived lithosphere densities : A case study of the British Isles and surrounding areas

    NARCIS (Netherlands)

    Root, B.C.; Ebbing, J; van der Wal, W.; England, R.W.; Vermeersen, L.L.A.

    2017-01-01

    Lithospheric density structure can be constructed from seismic tomography, gravity modelling, or using both data sets. The different approaches have their own uncertainties and limitations. This study aims to characterize and quantify some of the uncertainties in gravity modelling of lithosphere

  8. 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...

  9. Angiogenesis in breast cancer: a comparative study of the observer variability of methods for determining microvessel density

    DEFF Research Database (Denmark)

    Hansen, S; Grabau, D A; Rose, C

    1998-01-01

    included Chalkley counting, estimation of intratumoral microvessel density (MVD) by one hot-spot, MVD by the mean value of three hot-spots, and the highest value of MVD in three hot-spots. In addition, we applied stereology in the quantification of angiogenesis in the whole tumor section by random...

  10. Comparing fluorescence-based cell-free assays for the assessment of antioxidative capacity of high-density lipoproteins

    Science.gov (United States)

    Background: Population studies have shown an inverse association between high-density lipoprotein (HDL) cholesterol levels and risk of coronary heart disease (CHD). HDL has different functions, including the ability to protect biological molecules from oxidation. Our aim was to evaluate the performa...

  11. 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

  12. 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

  13. 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.

  14. 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.

  15. Intermuscular Coherence Between Surface EMG Signals Is Higher for Monopolar Compared to Bipolar Electrode Configurations

    Directory of Open Access Journals (Sweden)

    Maurice Mohr

    2018-05-01

    Full Text Available Introduction: The vasti muscles have to work in concert to control knee joint motion during movements like walking, running, or squatting. Coherence analysis between surface electromyography (EMG signals is a common technique to study muscle synchronization during such movements and gain insight into strategies of the central nervous system to optimize neuromuscular performance. However, different assessment methods related to EMG data acquisition, e.g., different electrode configurations or amplifier technologies, have produced inconsistent observations. Therefore, the aim of this study was to elucidate the effect of different EMG acquisition techniques (monopolar vs. bipolar electrode configuration, potential vs. current amplifier on the magnitude, reliability, and sensitivity of intermuscular coherence between two vasti muscles during stable and unstable squatting exercises.Methods: Surface EMG signals from vastus lateralis (VL and medialis (VM were obtained from eighteen adults while performing series of stable und unstable bipedal squats. The EMG signals were acquired using three different recording techniques: (1 Bipolar with a potential amplifier, (2 monopolar with a potential amplifier, and (3 monopolar electrodes with a current amplifier. VL-VM coherence between the respective raw EMG signals was determined during two trials of stable squatting and one trial of unstable squatting to compare the coherence magnitude, reliability, and sensitivity between EMG recording techniques.Results: VL-VM coherence was about twice as high for monopolar recordings compared to bipolar recordings for all squatting exercises while coherence was similar between monopolar potential and current recordings. Reliability measures were comparable between recording systems while the sensitivity to an increase in intermuscular coherence during unstable vs. stable squatting was lowest for the monopolar potential system.Discussion and Conclusion: The choice of

  16. Large-eddy simulation of a bluff-body stabilised turbulent premixed flame using the transported flame surface density approach

    Science.gov (United States)

    Lee, Chin Yik; Cant, Stewart

    2017-07-01

    A premixed propane-air flame stabilised on a triangular bluff body in a model jet-engine afterburner configuration is investigated using large-eddy simulation (LES). The reaction rate source term for turbulent premixed combustion is closed using the transported flame surface density (TFSD) model. In this approach, there is no need to assume local equilibrium between the generation and destruction of subgrid FSD, as commonly done in simple algebraic closure models. Instead, the key processes that create and destroy FSD are accounted for explicitly. This allows the model to capture large-scale unsteady flame propagation in the presence of combustion instabilities, or in situations where the flame encounters progressive wrinkling with time. In this study, comprehensive validation of the numerical method is carried out. For the non-reacting flow, good agreement for both the time-averaged and root-mean-square velocity fields are obtained, and the Karman type vortex shedding behaviour seen in the experiment is well represented. For the reacting flow, two mesh configurations are used to investigate the sensitivity of the LES results to the numerical resolution. Profiles for the velocity and temperature fields exhibit good agreement with the experimental data for both the coarse and dense mesh. This demonstrates the capability of LES coupled with the TFSD approach in representing the highly unsteady premixed combustion observed in this configuration. The instantaneous flow pattern and turbulent flame behaviour are discussed, and the differences between the non-reacting and reacting flow are described through visualisation of vortical structures and their interaction with the flame. Lastly, the generation and destruction of FSD are evaluated by examining the individual terms in the FSD transport equation. Localised regions where straining, curvature and propagation are each dominant are observed, highlighting the importance of non-equilibrium effects of FSD generation and

  17. Dependence of cancer cell adhesion kinetics on integrin ligand surface density measured by a high-throughput label-free resonant waveguide grating biosensor.

    Science.gov (United States)

    Orgovan, Norbert; Peter, Beatrix; Bősze, Szilvia; Ramsden, Jeremy J; Szabó, Bálint; Horvath, Robert

    2014-02-07

    A novel high-throughput label-free resonant waveguide grating (RWG) imager biosensor, the Epic® BenchTop (BT), was utilized to determine the dependence of cell spreading kinetics on the average surface density (v(RGD)) of integrin ligand RGD-motifs. v(RGD) was tuned over four orders of magnitude by co-adsorbing the biologically inactive PLL-g-PEG and the RGD-functionalized PLL-g-PEG-RGD synthetic copolymers from their mixed solutions onto the sensor surface. Using highly adherent human cervical tumor (HeLa) cells as a model system, cell adhesion kinetic data of unprecedented quality were obtained. Spreading kinetics were fitted with the logistic equation to obtain the spreading rate constant (r) and the maximum biosensor response (Δλmax), which is assumed to be directly proportional to the maximum spread contact area (Amax). r was found to be independent of the surface density of integrin ligands. In contrast, Δλmax increased with increasing RGD surface density until saturation at high densities. Interpreting the latter behavior with a simple kinetic mass action model, a 2D dissociation constant of 1753 ± 243 μm(-2) (corresponding to a 3D dissociation constant of ~30 μM) was obtained for the binding between RGD-specific integrins embedded in the cell membrane and PLL-g-PEG-RGD. All of these results were obtained completely noninvasively without using any labels.

  18. 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

  19. 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

  20. Density functional theory, comparative vibrational spectroscopic studies, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis of Linezolid

    Science.gov (United States)

    Rajalakshmi, K.; Gunasekaran, S.; Kumaresan, S.

    2015-06-01

    The Fourier transform infrared spectra and Fourier transform Raman spectra of Linezolid have been recorded in the regions 4,000-400 and 4,000-100 cm-1, respectively. Utilizing the observed Fourier transform infrared spectra and Fourier transform Raman spectra data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory with 6-31G(d,p), 6-311G(d,p) and M06-2X/6-31G(d,p) levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of Linezolid is reported. Mulliken's net charges have also been calculated. Ultraviolet-visible spectrum of the title molecule has also been calculated using time-dependent density functional method. Besides, molecular electrostatic potential, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis and several thermodynamic properties have been performed by the density functional theoretical method.

  1. Comparative inhalation toxicity of multi-wall carbon nanotubes, graphene, graphite nanoplatelets and low surface carbon black.

    Science.gov (United States)

    Ma-Hock, Lan; Strauss, Volker; Treumann, Silke; Küttler, Karin; Wohlleben, Wendel; Hofmann, Thomas; Gröters, Sibylle; Wiench, Karin; van Ravenzwaay, Bennard; Landsiedel, Robert

    2013-06-17

    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. 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. 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. 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, test