Sample records for surface bulk density

  1. 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.


    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

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


    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.

  3. Improvement of flow and bulk density of pharmaceutical powders using surface modification. (United States)

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


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

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

    Directory of Open Access Journals (Sweden)

    Sparks Donald L


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

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

    KAUST Repository

    Ryno, Sean


    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.

  6. Evolution of Mars’ Northern Polar Seasonal CO2 deposits: variations in surface brightness and bulk density (United States)

    Mount, Christopher P.; Titus, Timothy N.


    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.

  7. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. (United States)

    Marenich, Aleksandr V; Cramer, Christopher J; Truhlar, Donald G


    We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the "D" stands for "density" to denote that the full solute electron density is used without defining partial atomic charges. "Continuum" denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute-solvent boundary. SMD is a universal solvation model, where "universal" denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which a few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonhomogeneous Poisson equation for electrostatics in terms of the integral-equation-formalism polarizable continuum model (IEF-PCM). The cavities for the bulk electrostatic calculation are defined by superpositions of nuclear-centered spheres. The second component is called the cavity-dispersion-solvent-structure term and is the contribution arising from short-range interactions between the solute and solvent molecules in the first solvation shell. This contribution is a sum of terms that are proportional (with geometry-dependent proportionality constants called atomic surface tensions) to the solvent-accessible surface areas of the individual atoms of the solute. The SMD model has been parametrized with a training set of 2821 solvation data including 112 aqueous ionic solvation free energies, 220 solvation free energies for 166 ions in acetonitrile, methanol, and dimethyl sulfoxide, 2346 solvation free energies for 318 neutral solutes in 91 solvents (90 nonaqueous

  8. Transformation kinetics for surface and bulk nucleation

    Energy Technology Data Exchange (ETDEWEB)

    Villa, Elena, E-mail: [University of Milan, Department of Mathematics, via Saldini 50, 20133 Milano (Italy); Rios, Paulo R., E-mail: [Universidade Federal Fluminense, Escola de Engenharia Industrial Metalurgica de Volta Redonda, Av. dos Trabalhadores 420, 27255-125 Volta Redonda, RJ (Brazil)] [RWTH Aachen University, Institut fuer Metallkunde und Metallphysik, D-52056 Aachen (Germany)


    A rigorous mathematical approach based on the causal cone and stochastic geometry concepts is used to derive new exact expressions for transformation kinetics theory. General expressions for the mean volume density and the volume fraction are derived for both surface and bulk nucleation in a general Borel subset of R{sup 3}. In practice, probably any specimen shape of engineering interest is going to be a Borel set. An expression is also derived for the important case of polyhedral shape, in which surface nucleation may take place on the faces, edges and vertices of the polyhedron as well as within the bulk. Moreover, explicit expressions are given for surface and bulk nucleation for three specific shapes of engineering relevance: two parallel planes, an infinitely long cylinder and a sphere. Superposition is explained in detail and it permits the treatment of situations in which surface and bulk nucleation take place simultaneously. The new exact expressions presented here result in a significant increase in the number of exactly solvable cases available to formal kinetics.

  9. Density functional study of d0 half-metallic ferromagnetism in a bulk and (001) nano-surface of KP compound (United States)

    Kazemi, Marjan; Amiri, Peiman; Salehi, Hamdollah


    According to many applications of half-metals in the spintronics devices, we investigate half-metallic properties of KP compound in rock-salt (RS), zinc-blende (ZB), cesium chloride (CsCl) and wurtzite (WZ) structural phases by using density functional theory. Results indicate that KP compound is half-metal in RS, ZB and WZ structures, while in CsCl structure, due to small lattice constant and failure of Stoner criterion, KP compound doesn't have any magnetic properties. Half-metallic gap values obtained are 0.47, 0.95 and 0.91 eV for RS, ZB, WZ structures, respectively. Although KP compound in CsCl structure is more stable than RS structure energetically, but from dynamical point of view only RS structure is stable and other structures are unstable. Calculations corresponding to (001) surface of RS structure demonstrate the conservation of bulk half-metallic properties in this crystallographic direction. So nano-layers of KP compound in RS structure might be an appropriate candidate for application in near future spintronics devices.

  10. On-surface synthesis on a bulk insulator surface (United States)

    Richter, Antje; Floris, Andrea; Bechstein, Ralf; Kantorovich, Lev; Kühnle, Angelika


    On-surface synthesis has rapidly emerged as a most promising approach to prepare functional molecular structures directly on a support surface. Compared to solution synthesis, performing chemical reactions on a surface offers several exciting new options: due to the absence of a solvent, reactions can be envisioned that are otherwise not feasible due to the insolubility of the reaction product. Perhaps even more important, the confinement to a two-dimensional surface might enable reaction pathways that are not accessible otherwise. Consequently, on-surface synthesis has attracted great attention in the last decade, with an impressive number of classical reactions transferred to a surface as well as new reactions demonstrated that have no classical analogue. So far, the majority of the work has been carried out on conducting surfaces. However, when aiming for electronic decoupling of the resulting structures, e.g. for the use in future molecular electronic devices, non-conducting surfaces are highly desired. Here, we review the current status of on-surface reactions demonstrated on the (10.4) surface of the bulk insulator calcite. Besides thermally induced C-C coupling of halogen-substituted aryls, photochemically induced [2  +  2] cycloaddition has been proven possible on this surface. Moreover, experimental evidence exists for coupling of terminal alkynes as well as diacetylene polymerization. While imaging of the resulting structures with dynamic atomic force microscopy provides a direct means of reaction verification, the detailed reaction pathway often remains unclear. Especially in cases where the presence of metal atoms is known to catalyze the corresponding solution chemistry reaction (e.g. in the case of the Ullmann reaction), disclosing the precise reaction pathway is of importance to understand and generalize on-surface reactivity on a bulk insulator surface. To this end, density-functional theory calculations have proven to provide atomic

  11. Is the bulk mode conversion important in high density helicon plasma?

    International Nuclear Information System (INIS)

    Isayama, Shogo; Hada, Tohru; Shinohara, Shunjiro; Tanikawa, Takao


    In a high-density helicon plasma production process, a contribution of Trivelpiece-Gould (TG) wave for surface power deposition is widely accepted. The TG wave can be excited either due to an abrupt density gradient near the plasma edge (surface conversion) or due to linear mode conversion from the helicon wave in a density gradient in the bulk region (bulk mode conversion). By numerically solving the boundary value problem of linear coupling between the helicon and the TG waves in a background with density gradient, we show that the efficiency of the bulk mode conversion strongly depends on the dissipation included in the plasma, and the bulk mode conversion is important when the dissipation is small. Also, by performing FDTD simulation, we show the time evolution of energy flux associated with the helicon and the TG waves.

  12. Estimating bulk density of compacted grains in storage bins and modifications of Janssen's load equations as affected by bulk density. (United States)

    Haque, Ekramul


    Janssen created a classical theory based on calculus to estimate static vertical and horizontal pressures within beds of bulk corn. Even today, his equations are widely used to calculate static loadings imposed by granular materials stored in bins. Many standards such as American Concrete Institute (ACI) 313, American Society of Agricultural and Biological Engineers EP 433, German DIN 1055, Canadian Farm Building Code (CFBC), European Code (ENV 1991-4), and Australian Code AS 3774 incorporated Janssen's equations as the standards for static load calculations on bins. One of the main drawbacks of Janssen's equations is the assumption that the bulk density of the stored product remains constant throughout the entire bin. While for all practical purposes, this is true for small bins; in modern commercial-size bins, bulk density of grains substantially increases due to compressive and hoop stresses. Over pressure factors are applied to Janssen loadings to satisfy practical situations such as dynamic loads due to bin filling and emptying, but there are limited theoretical methods available that include the effects of increased bulk density on the loadings of grain transmitted to the storage structures. This article develops a mathematical equation relating the specific weight as a function of location and other variables of materials and storage. It was found that the bulk density of stored granular materials increased with the depth according to a mathematical equation relating the two variables, and applying this bulk-density function, Janssen's equations for vertical and horizontal pressures were modified as presented in this article. The validity of this specific weight function was tested by using the principles of mathematics. As expected, calculations of loads based on the modified equations were consistently higher than the Janssen loadings based on noncompacted bulk densities for all grain depths and types accounting for the effects of increased bulk densities

  13. Bulk viscosity of strange quark matter in density dependent quark ...

    Indian Academy of Sciences (India)

    Abstract. We have studied the bulk viscosity of strange quark matter in the density dependent quark mass model (DDQM) and compared results with calculations done earlier in the MIT bag model where u, d masses were neglected and first order interactions were taken into account. We find that at low temperatures and ...

  14. Estimating Soil Bulk Density and Total Nitrogen from Catchment ...

    African Journals Online (AJOL)


    Keywords: Bulk density, Total nitrogen, Stepwise multiple regression, Generalized linear model, Mai-Negus catchment. 1. INTRODUCTION. The need to achieve sustainable use of soil resource has been an increasing concern to decision and policy makers. This is mainly the concern of many developing countries like.

  15. Effect Of Bulk Density Variation On The Compression Strength Of ...

    African Journals Online (AJOL)

    This paper reports a study conducted to assess the influence of variation of bulk density on compression strength of clay-bonded sand. Five sand mixes containing silica sand, sodium silicate gel (1 wt. % to 5 wt. %), potters' clay (2 wt. %), and about 5 wt. % water were produced. Each mix was divided into three portions to ...

  16. Estimating Soil Bulk Density and Total Nitrogen from Catchment ...

    African Journals Online (AJOL)

    Even though data on soil bulk density (BD) and total nitrogen (TN) are essential for planning modern farming techniques, their data availability is limited for many applications in the developing word. This study is designed to estimate BD and TN from soil properties, land-use systems, soil types and landforms in the ...

  17. Bulk viscosity of strange quark matter in density dependent quark ...

    Indian Academy of Sciences (India)

    Results and discussion. In Ь3 we have derived analytic expression for the bulk viscosity of quark matter in the linear case: Ж М. 1 (eq. (27) for non-leptonic process and the corresponding equation with replaced by ' for the leptonic process.) For a given baryon density and temperature, the chemical potentials are evaluated ...

  18. Organic carbon organic matter and bulk density relationships in arid ...

    African Journals Online (AJOL)

    Soil organic matter (SOM) and soil organic carbon (SOC) constitute usually a small portion of soil, but they are one of the most important components of ecosystems. Bulk density (dB or BD) value is necessary to convert organic carbon (OC) content per unit area. Relationships between SOM, SOC and BD were established ...

  19. Enhancement of surface magnetism due to bulk bond dilution

    International Nuclear Information System (INIS)

    Tsallis, C.; Sarmento, E.F.; Albuquerque, E.L. de


    Within a renormalization group scheme, the phase diagram of a semi-infinite simple cubic Ising ferromagnet is discussed, with arbitrary surface and bulk coupling constants, and including possible dilution of the bulk bonds. It is obtained that dilution makes easier the appearance of surface magnetism in the absence of bulk magnetism. (Author) [pt

  20. Bulk water freezing dynamics on superhydrophobic surfaces (United States)

    Chavan, S.; Carpenter, J.; Nallapaneni, M.; Chen, J. Y.; Miljkovic, N.


    In this study, we elucidate the mechanisms governing the heat-transfer mediated, non-thermodynamic limited, freezing delay on non-wetting surfaces for a variety of characteristic length scales, Lc (volume/surface area, 3 mm commercial superhydrophobic spray coatings, showing a monotonic increase in freezing time with coating thickness. The added thermal resistance of thicker coatings was much larger than that of the nanoscale superhydrophobic features, which reduced the droplet heat transfer and increased the total freezing time. Transient finite element method heat transfer simulations of the water slab freezing process were performed to calculate the overall heat transfer coefficient at the substrate-water/ice interface during freezing, and shown to be in the range of 1-2.5 kW/m2K for these experiments. The results shown here suggest that in order to exploit the heat-transfer mediated freezing delay, thicker superhydrophobic coatings must be deposited on the surface, where the coating resistance is comparable to the bulk water/ice conduction resistance.

  1. Improving the bulk density of coal charge in conventional cokemaking

    Energy Technology Data Exchange (ETDEWEB)

    Sandhu, H.S.; Prasad, H.N.; Krishnan, S.H.; Akthar, M.S.; Sinha, S. [Tata Steel, Jamshedpur (India)


    The throughput from a battery of coke ovens can be increased in two ways, namely by shortening the carbonization cycle or by increasing the coal charge per oven. The former can be achieved by increasing the coking rate which would result in deterioration in coke quality and shortening the battery life. The second alternative is, therefore, more attractive: it is based on an increase in the bulk density of the coal charge which allows more coal to be charged per oven. Although oil addition to the coal charge at Tata Steel has been practiced since 1962, the full benefits could accrue following optimisation of oil dosing with LDO in the laboratory with respect to bulk density, angle of repose and flowability properties, providing mixing facilities, and modifying the oil dosing system in the plant. 7 refs., 15 refs., 2 tabs.

  2. Photoelectron spectroscopy bulk and surface electronic structures

    CERN Document Server

    Suga, Shigemasa


    Photoelectron spectroscopy is now becoming more and more required to investigate electronic structures of various solid materials in the bulk, on surfaces as well as at buried interfaces. The energy resolution was much improved in the last decade down to 1 meV in the low photon energy region. Now this technique is available from a few eV up to 10 keV by use of lasers, electron cyclotron resonance lamps in addition to synchrotron radiation and X-ray tubes. High resolution angle resolved photoelectron spectroscopy (ARPES) is now widely applied to band mapping of materials. It attracts a wide attention from both fundamental science and material engineering. Studies of the dynamics of excited states are feasible by time of flight spectroscopy with fully utilizing the pulse structures of synchrotron radiation as well as lasers including the free electron lasers (FEL). Spin resolved studies also made dramatic progress by using higher efficiency spin detectors and two dimensional spin detectors. Polarization depend...

  3. Bulk-mediated surface transport in the presence of bias (United States)

    Berezhkovskii, Alexander M.; Dagdug, Leonardo; Bezrukov, Sergey M.


    Surface transport, when the particle is allowed to leave the surface, travel in the bulk for some time, and then return to the surface, is referred to as bulk-mediated surface transport. Recently, we proposed a formalism that significantly simplifies analysis of bulk-mediated surface diffusion [A. M. Berezhkovskii, L. Dagdug, and S. M. Bezrukov, J. Chem. Phys. 143, 084103 (2015)]. Here this formalism is extended to bulk-mediated surface transport in the presence of bias, i.e., when the particle has arbitrary drift velocities on the surface and in the bulk. A key advantage of our approach is that the transport problem reduces to that of a two-state problem of the particle transitions between the surface and the bulk. The latter can be solved with relative ease. The formalism is used to find the Laplace transforms of the first two moments of the particle displacement over the surface in time t at arbitrary values of the particle drift velocities and diffusivities on the surface and in the bulk. This allows us to analyze in detail the time dependence of the effective drift velocity of the particle on the surface, which can be highly nontrivial.

  4. Bulk density and aggregate stability assays in percolation columns

    Directory of Open Access Journals (Sweden)

    М. М. Хордан


    Full Text Available The restoration technologies in areas degraded by extractive activities require the use of their own mine spoils. Reducing deficiencies in physical properties, organic matter, and nutrients with a contribution of treated sewage sludge is proposed. This experiment was based on a controlled study using columns. The work was done with two mine spoils, both very rich in calcium carbonate. Two sewage sludge doses were undertaken (30,000 and 90,000 kg/ha of sewage sludge in addition to a different mine spoils used as restoration substrates. The water contribution was provided by a device that simulated short duration rain. The leached water was collected 24 hours after the last application. The experiment saw the bulk density decrease and the aggregate stability increase, thereby improving the structure. The improved soil structure decreases its vulnerability to degradation processes such as erosion and compaction.

  5. Surface and bulk dissolution properties, and selectivity of DNA-linked nanoparticle assemblies

    NARCIS (Netherlands)

    Lukatsky, D.B.; Frenkel, D.


    Using a simple mean-field model, we analyze the surface and bulk dissolution properties of DNA-linked nanoparticle assemblies. We find that the dissolution temperature and the sharpness of the dissolution profiles increase with the grafting density of the single-stranded DNA "probes" on the surface

  6. Neutron skin thickness in neutron-rich nuclei: bulk and surface contributions and shell effects

    International Nuclear Information System (INIS)

    Vinas, X.; Centelles, M.; Warda, M.; Roca-Maza, X.


    We analyze theoretically the neutron skin thickness in nuclei and its correlation with the symmetry energy by using semiclassical and mean field approaches together with nuclear effective interactions. Semiclassical approaches reveal that the neutron skin thickness in nuclei is formed by a combination of bulk and surface contributions. To investigate the neutron skin thickness predicted by mean field models, we fit the corresponding densities by two-parameter Fermi distributions. Using these parametrized densities, we study the neutron skin thickness as well as its bulk and surface contributions in 208 Pb and in Zr isotopes, where the influence of shell effects along the isotopic chain is discussed. (author)

  7. Surface and bulk conductivity of vanadium dioxide (United States)

    Tutov, E. A.; Manannikov, A. V.; Al-Khafaji, H. I.; Zlomanov, V. P.


    The dc and ac resistances of a TR-68 thermistor based on the vanadium dioxide film have been measured and the temperature dependence of the resistance in the semiconductor-metal transition region under adsorption has been studied. The energy band model has been proposed, which explains the anomalous response to adsorption of donor gases by the inversion of the conductivity type of vanadium dioxide surface layers.

  8. Active Free Surface Density Maps (United States)

    Çelen, S.


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

  9. Effects of bulk charged impurities on the bulk and surface transport in three-dimensional topological insulators

    International Nuclear Information System (INIS)

    Skinner, B.; Chen, T.; Shklovskii, B. I.


    In the three-dimensional topological insulator (TI), the physics of doped semiconductors exists literally side-by-side with the physics of ultrarelativistic Dirac fermions. This unusual pairing creates a novel playground for studying the interplay between disorder and electronic transport. In this mini-review, we focus on the disorder caused by the three-dimensionally distributed charged impurities that are ubiquitous in TIs, and we outline the effects it has on both the bulk and surface transport in TIs. We present self-consistent theories for Coulomb screening both in the bulk and at the surface, discuss the magnitude of the disorder potential in each case, and present results for the conductivity. In the bulk, where the band gap leads to thermally activated transport, we show how disorder leads to a smaller-than-expected activation energy that gives way to variable-range hopping at low temperatures. We confirm this enhanced conductivity with numerical simulations that also allow us to explore different degrees of impurity compensation. For the surface, where the TI has gapless Dirac modes, we present a theory of disorder and screening of deep impurities, and we calculate the corresponding zero-temperature conductivity. We also comment on the growth of the disorder potential in passing from the surface of the TI into the bulk. Finally, we discuss how the presence of a gap at the Dirac point, introduced by some source of time-reversal symmetry breaking, affects the disorder potential at the surface and the mid-gap density of states

  10. The determination of bulk (apparent) density of plant fibres by density method

    International Nuclear Information System (INIS)

    Sharifah Hanisah Syed Abd Aziz; Raja Jamal Raja hedar; Zahid Abdullah


    The absolute density of plant fibres excludes all pores and lumen and therefore is a measure of the solid matter of the fibres. On the other hand the bulk density, which is being discussed here, includes all the solid matter and the pores of the fibres. In this work, the apparent density of the fibre was measured by using the Archimedes principle, which involves the immersion of a known weight of fibre into a solvent of lower density than the fibre. Toluene with a density of about 860 kg/m3 was chosen as a solvent. A tuft of fibre was weighed and recorded as W fa . The fibre was then immersed in toluene, which wetted the fibre, and made to rest on the weighing pan submerged in the solvent and the weight of the immersed fibre was recorded as W fs . The apparent density was then calculated using the equation. All the measurements were taken at room temperature. The fibre samples were not oven dried prior to measurement. (Author)

  11. Sample sizes to control error estimates in determining soil bulk density in California forest soils (United States)

    Youzhi Han; Jianwei Zhang; Kim G. Mattson; Weidong Zhang; Thomas A. Weber


    Characterizing forest soil properties with high variability is challenging, sometimes requiring large numbers of soil samples. Soil bulk density is a standard variable needed along with element concentrations to calculate nutrient pools. This study aimed to determine the optimal sample size, the number of observation (n), for predicting the soil bulk density with a...

  12. 3D-Laser-Scanning Technique Applied to Bulk Density Measurements of Apollo Lunar Samples (United States)

    Macke, R. J.; Kent, J. J.; Kiefer, W. S.; Britt, D. T.


    In order to better interpret gravimetric data from orbiters such as GRAIL and LRO to understand the subsurface composition and structure of the lunar crust, it is import to have a reliable database of the density and porosity of lunar materials. To this end, we have been surveying these physical properties in both lunar meteorites and Apollo lunar samples. To measure porosity, both grain density and bulk density are required. For bulk density, our group has historically utilized sub-mm bead immersion techniques extensively, though several factors have made this technique problematic for our work with Apollo samples. Samples allocated for measurement are often smaller than optimal for the technique, leading to large error bars. Also, for some samples we were required to use pure alumina beads instead of our usual glass beads. The alumina beads were subject to undesirable static effects, producing unreliable results. Other investigators have tested the use of 3d laser scanners on meteorites for measuring bulk volumes. Early work, though promising, was plagued with difficulties including poor response on dark or reflective surfaces, difficulty reproducing sharp edges, and large processing time for producing shape models. Due to progress in technology, however, laser scanners have improved considerably in recent years. We tested this technique on 27 lunar samples in the Apollo collection using a scanner at NASA Johnson Space Center. We found it to be reliable and more precise than beads, with the added benefit that it involves no direct contact with the sample, enabling the study of particularly friable samples for which bead immersion is not possible

  13. Bulk ordering and surface segregation in Ni50Pt50

    DEFF Research Database (Denmark)

    Pourovskii, L.P.; Ruban, Andrei; Abrikosov, I.A.


    in the bulk compare well with experimental data. The surface-alloy compositions for the (111) and (110) facets above the ordering transition temperature are also found to be in a good agreement with experiments. It is demonstrated that the segregation profile at the (110) surface of NiPt is mainly caused...... by the unusually strong segregation of Pt into the second layer and the interlayer ordering due to large chemical nearest-neighbor interactions....

  14. Extremal surfaces as bulk probes in AdS/CFT (United States)

    Hubeny, Veronika E.


    Motivated by the need for further insight into the emergence of AdS bulk spacetime from CFT degrees of freedom, we explore the behaviour of probes represented by specific geometric quantities in the bulk. We focus on geodesics and n-dimensional extremal surfaces in a general static asymptotically AdS spacetime with spherical and planar symmetry, respectively. While our arguments do not rely on the details of the metric, we illustrate some of our findings explicitly in spacetimes of particular interest (specifically AdS, Schwarzschild-AdS and extreme Reissner-Nordstrom-AdS). In case of geodesics, we find that for a fixed spatial distance between the geodesic endpoints, spacelike geodesics at constant time can reach deepest into the bulk. We also present a simple argument for why, in the presence of a black hole, geodesics cannot probe past the horizon whilst anchored on the AdS boundary at both ends. The reach of an extremal n-dimensional surface anchored on a given region depends on its dimensionality, the shape and size of the bounding region, as well as the bulk metric. We argue that for a fixed extent or volume of the boundary region, spherical regions give rise to the deepest reach of the corresponding extremal surface. Moreover, for physically sensible spacetimes, at fixed extent of the boundary region, higher-dimensional surfaces reach deeper into the bulk. Finally, we show that in a static black hole spacetime, no extremal surface (of any dimensionality, anchored on any region in the boundary) can ever penetrate the horizon.

  15. A new approach to the problem of bulk-mediated surface diffusion. (United States)

    Berezhkovskii, Alexander M; Dagdug, Leonardo; Bezrukov, Sergey M


    This paper is devoted to bulk-mediated surface diffusion of a particle which can diffuse both on a flat surface and in the bulk layer above the surface. It is assumed that the particle is on the surface initially (at t = 0) and at time t, while in between it may escape from the surface and come back any number of times. We propose a new approach to the problem, which reduces its solution to that of a two-state problem of the particle transitions between the surface and the bulk layer, focusing on the cumulative residence times spent by the particle in the two states. These times are random variables, the sum of which is equal to the total observation time t. The advantage of the proposed approach is that it allows for a simple exact analytical solution for the double Laplace transform of the conditional probability density of the cumulative residence time spent on the surface by the particle observed for time t. This solution is used to find the Laplace transform of the particle mean square displacement and to analyze the peculiarities of its time behavior over the entire range of time. We also establish a relation between the double Laplace transform of the conditional probability density and the Fourier-Laplace transform of the particle propagator over the surface. The proposed approach treats the cases of both finite and infinite bulk layer thicknesses (where bulk-mediated surface diffusion is normal and anomalous at asymptotically long times, respectively) on equal footing.

  16. Electronic structure of bulk AnO{sub 2} (An = U, Np, Pu) and water adsorption on the (111) and (110) surfaces of UO{sub 2} and PuO{sub 2} from hybrid density functional theory within the periodic electrostatic embedded cluster method

    Energy Technology Data Exchange (ETDEWEB)

    Wellington, Joseph P.W. [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Kerridge, Andrew [Department of Chemistry, Lancaster University, Bailrigg, Lancaster LA1 4YP (United Kingdom); Austin, Jonathan [National Nuclear Laboratory, Chadwick House, Warrington Road, Birchwood Park, Warrington WA3 6AE (United Kingdom); Kaltsoyannis, Nikolas, E-mail: [School of Chemistry, The University of Manchester, Oxford Road, Manchester M13 9PL (United Kingdom)


    Generalised gradient approximation (PBE) and hybrid (PBE0) density functional theory (DFT) within the periodic electrostatic embedded cluster method have been used to study AnO{sub 2} bulk and surfaces (An = U, Np, Pu). The electronic structure has been investigated by examining the projected density of states (PDOS). While PBE incorrectly predicts these systems to be metallic, PBE0 finds them to be insulators, with the composition of the valence and conduction levels agreeing well with experiment. Molecular and dissociative water adsorption on the (111) and (110) surfaces of UO{sub 2} and PuO{sub 2} has been investigated, with that on the (110) surface being stronger than on the (111). Similar energies are found for molecular and dissociative adsorption on the (111) surfaces, while on the (110) there is a clear preference for dissociative adsorption. Adsorption energies and geometries on the (111) surface of UO{sub 2} are in good agreement with recent periodic DFT studies using the GGA+U approach, and our data for dissociative adsorption on the (110) surface of PuO{sub 2} match experiment rather well, especially when dispersion corrections are included. - Graphical abstract: The electronic structures of AnO{sub 2} (An = U, Np, Pu) are studied computationally with hybrid density functional theory, and the geometries and energetics of water adsorption on the low index surfaces are presented.


    African Journals Online (AJOL)

    iya beji

    Table 2 Energy density in cassava flour gruels at a viscosity of 3000 cP with or without mixing with legumes. Concentration at Energy density. Type of cassava flour. 3000 cP (g). (kcal/g). Sweet unfermented flour. 7.4. 0.27. Sweet unfermented flour + groundnuts. 8.88. 0.37. Sweet unfermented flour +soy beans. 10.2. 0.37.


    NARCIS (Netherlands)



    The effect of a binder on the relationship between the bulk density and compactibility of lactose granulations was studied by comparing binderless granules with granules containing hydroxypropylcellulose. Granulations were prepared from different grades of alpha-lactose monohydrate and anhydrous

  19. Development of Low Density CaMg-A1-Based Bulk Metallic Glasses (Preprint)

    National Research Council Canada - National Science Library

    Senkov, O. N; Scott, J. M; Miracle, D. B


    Low density Ca-Mg-Al-based bulk metallic glasses containing additionally Cu and Zn, were produced by a copper mold casting method as wedge-shaped samples with thicknesses varying from 0.5 mm to 10 rom...

  20. Bulk density estimation using a 3-dimensional image acquisition and analysis system

    Directory of Open Access Journals (Sweden)

    Heyduk Adam


    Full Text Available The paper presents a concept of dynamic bulk density estimation of a particulate matter stream using a 3-d image analysis system and a conveyor belt scale. A method of image acquisition should be adjusted to the type of scale. The paper presents some laboratory results of static bulk density measurements using the MS Kinect time-of-flight camera and OpenCV/Matlab software. Measurements were made for several different size classes.

  1. Surface processing for bulk niobium superconducting radio frequency cavities (United States)

    Kelly, M. P.; Reid, T.


    The majority of niobium cavities for superconducting particle accelerators continue to be fabricated from thin-walled (2-4 mm) polycrystalline niobium sheet and, as a final step, require material removal from the radio frequency (RF) surface in order to achieve performance needed for use as practical accelerator devices. More recently bulk niobium in the form of, single- or large-grain slices cut from an ingot has become a viable alternative for some cavity types. In both cases the so-called damaged layer must be chemically etched or electrochemically polished away. The methods for doing this date back at least four decades, however, vigorous empirical studies on real cavities and more fundamental studies on niobium samples at laboratories worldwide have led to seemingly modest improvements that, when taken together, constitute a substantial advance in the reproducibility for surface processing techniques and overall cavity performance. This article reviews the development of niobium cavity surface processing, and summarizes results of recent studies. We place some emphasis on practical details for real cavity processing systems which are difficult to find in the literature but are, nonetheless, crucial for achieving the good and reproducible cavity performance. New approaches for bulk niobium surface treatment which aim to reduce cost or increase performance, including alternate chemical recipes, barrel polishing and ‘nitrogen doping’ of the RF surface, continue to be pursued and are closely linked to the requirements for surface processing.

  2. Strong surface effect on direct bulk flexoelectric response in solids

    International Nuclear Information System (INIS)

    Yurkov, A. S.; Tagantsev, A. K.


    In the framework of a continuum theory, it is shown that the direct bulk flexoelectric response of a finite sample essentially depends on the surface polarization energy, even in the thermodynamic limit where the body size tends to infinity. It is found that a modification of the surface energy can lead to a change in the polarization response by a factor of two. The origin of the effect is an electric field produced by surface dipoles induced by the strain gradient. The unexpected sensitivity of the polarization response to the surface energy in the thermodynamic limit is conditioned by the fact that the moments of the surface dipoles may scale as the body size

  3. Tapping of Love waves in an isotropic surface waveguide by surface-to-bulk wave transduction. (United States)

    Tuan, H.-S.; Chang, C.-P.


    A theoretical study of tapping a Love wave in an isotropic microacoustic surface waveguide is given. The surface Love wave is tapped by partial transduction into a bulk wave at a discontinuity. It is shown that, by careful design of the discontinuity, the converted bulk wave power and the radiation pattern may be controlled. General formulas are derived for the calculation of these important characteristics from a relatively general surface contour deformation.

  4. Quark mass density- and temperature- dependent model for bulk strange quark matter


    al, Yun Zhang et.


    It is shown that the quark mass density-dependent model can not be used to explain the process of the quark deconfinement phase transition because the quark confinement is permanent in this model. A quark mass density- and temperature-dependent model in which the quark confinement is impermanent has been suggested. We argue that the vacuum energy density B is a function of temperature. The dynamical and thermodynamical properties of bulk strange quark matter for quark mass density- and temper...


    Directory of Open Access Journals (Sweden)

    Henrique Seixas Barros


    Full Text Available Under field conditions in the Amazon forest, soil bulk density is difficult to measure. Rigorous methodological criteria must be applied to obtain reliable inventories of C stocks and soil nutrients, making this process expensive and sometimes unfeasible. This study aimed to generate models to estimate soil bulk density based on parameters that can be easily and reliably measured in the field and that are available in many soil-related inventories. Stepwise regression models to predict bulk density were developed using data on soil C content, clay content and pH in water from 140 permanent plots in terra firme (upland forests near Manaus, Amazonas State, Brazil. The model results were interpreted according to the coefficient of determination (R2 and Akaike information criterion (AIC and were validated with a dataset consisting of 125 plots different from those used to generate the models. The model with best performance in estimating soil bulk density under the conditions of this study included clay content and pH in water as independent variables and had R2 = 0.73 and AIC = -250.29. The performance of this model for predicting soil density was compared with that of models from the literature. The results showed that the locally calibrated equation was the most accurate for estimating soil bulk density for upland forests in the Manaus region.

  6. The effects of forward speed and depth of conservation tillage on soil bulk density

    Directory of Open Access Journals (Sweden)

    A Mahmoudi


    Full Text Available Introduction: In recent years, production techniques and equipment have been developed for conservation of tillage systems that have been adopted by many farmers. With proper management, overall yield averages for conventional and reduced tillage systems are nearly identical. Sometimes, field operations can be combined by connecting two or more implements. Combined operations reduce both fuel consumption, and time and labor requirements by eliminating at least one individual trip over the field. Light tillage, spraying, or fertilizing operations can be combined with either primary or secondary tillage or planting operations. Tillage helps seed growth and germination through providing appropriate conditions for soil to absorb sufficient temperature and humidity. Moreover, it helps easier development of root through reducing soil penetration resistance. Tillage is a time-consuming and expensive procedure. With the application of agricultural operations, we can save substantial amounts of fuel, time and energy consumption. Conservation tillage loosens the soil without turning, but by remaining the plant left overs, stems and roots. Bulk density reflects the soil’s ability to function for structural support, water and solute movement, and soil aeration. Bulk densities above thresholds indicate impaired function. Bulk density is also used to convert between weight and volume of soil. It is used to express soil physical, chemical and biological measurements on a volumetric basis for soil quality assessment and comparisons between management systems. This increases the validity of comparisons by removing the error associated with differences in soil density at the time of sampling. The aim of conservation tillage is to fix the soil structure. This investigation was carried out considering the advantages of conservation tillage and less scientific research works on imported conservation tillage devices and those which are made inside the country

  7. Homogeneous bulk, surface, and edge nucleation in crystalline nanodroplets (United States)

    Carvalho, Jessica L.; Dalnoki-Veress, Kari


    We present a study on the homogeneous nucleation of dewetted poly(ethylene oxide) droplets on a substrate that is itself crystallisable. While the chemical properties of the substrate prepared in either the amorphous or crystalline state are identical, the surface landscape varies widely. We observe a large difference in the substrate's nucleating ability depending on how it is prepared. Furthermore, the scaling dependence of the nucleation rate on the size of the droplets depends on the substrate surface properties. The birth of the crystalline state can be directed to originate predominantly within the bulk, at the substrate surface or at the droplet's edge depending on how we tune the substrate. J.L. Carvalho and K. Dalnoki-Veress, Phys. Rev. Lett in press, 2010.

  8. Technique of Critical Current Density Measurement of Bulk Superconductor with Linear Extrapolation Method

    International Nuclear Information System (INIS)

    Adi, Wisnu Ari; Sukirman, Engkir; Winatapura, Didin S.


    Technique of critical current density measurement (Jc) of HTc bulk ceramic superconductor has been performed by using linear extrapolation with four-point probes method. The measurement of critical current density HTc bulk ceramic superconductor usually causes damage in contact resistance. In order to decrease this damage factor, we introduce extrapolation method. The extrapolating data show that the critical current density Jc for YBCO (123) and BSCCO (2212) at 77 K are 10,85(6) - 2 and 14,46(6) - 2, respectively. This technique is easier, simpler, and the use of the current flow is low, so it will not damage the contact resistance of the sample. We expect that the method can give a better solution for bulk superconductor application. Key words. : superconductor, critical temperature, and critical current density

  9. Bulk and surface controlled diffusion of fission gas atoms

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders D. [Los Alamos National Laboratory


    Fission gas retention and release impact nuclear fuel performance by, e.g., causing fuel swelling leading to mechanical interaction with the clad, increasing the plenum pressure and reducing the gap thermal conductivity. All of these processes are important to understand in order to optimize operating conditions of nuclear reactors and to simulate accident scenarios. Most fission gases have low solubility in the fuel matrix, which is especially pronounced for large fission gas atoms such as Xe and Kr, and as a result there is a significant driving force for segregation of gas atoms to extended defects such as grain boundaries or dislocations and subsequently for nucleation of gas bubbles at these sinks. Several empirical or semi-empirical models have been developed for fission gas release in nuclear fuels, e.g. [1-6]. One of the most commonly used models in fuel performance codes was published by Massih and Forsberg [3,4,6]. This model is similar to the early Booth model [1] in that it applies an equivalent sphere to separate bulk UO{sub 2} from grain boundaries represented by the sphere circumference. Compared to the Booth model, it also captures trapping at grain boundaries, fission gas resolution and it describes release from the boundary by applying timedependent boundary conditions to the circumference. In this work we focus on the step where fission gas atoms diffuse from the grain interior to the grain boundaries. The original Massih-Forsberg model describes this process by applying an effective diffusivity divided into three temperature regimes. In this report we present results from density functional theory calculations (DFT) that are relevant for the high (D{sub 3}) and intermediate (D{sub 2}) temperature diffusivities of fission gases. The results are validated by making a quantitative comparison to Turnbull's [8-10] and Matzke's data [12]. For the intrinsic or high temperature regime we report activation energies for both Xe and Kr diffusion

  10. Field spatial and temporal patterns of soil water content and bulk density changes

    Directory of Open Access Journals (Sweden)

    Timm Luís Carlos


    Full Text Available Soil water content (theta and bulk density (rhos greatly influence important soil and plant processes, such as water movement, soil compaction, soil aeration, and plant root system development. Spatial and temporal variability of theta and rhos during different periods of the year and different phases of crops are of fundamental interest. This work involves the characterization of spatial and temporal patterns of theta and rhos during different climatic periods of year, aiming to verify whether there are significant temporal changes in rhos at the soil surface layer when submitted to wetting and drying cycles. The field experiment was carried out in a coffee plantation, Rhodic Kandiudalf soil, clayey texture. Using a neutron/gamma surface probe, theta and rhos were measured meter by meter along a 200 m spatial transect, along an interrow contour line. During the wet period there was no difference of spatial patterns of theta while during the dry period differences were observed, and can be associated to precipitation events. It was also observed that there are rhos temporal changes at the soil surface along the studied period as a consequence of the in situ wetting and drying cycles.

  11. Analysis of bulk and surface contributions in the neutron skin of nuclei

    International Nuclear Information System (INIS)

    Warda, M.; Vinas, X.; Roca-Maza, X.; Centelles, M.


    The neutron skin thickness of nuclei is a sensitive probe of the nuclear symmetry energy and has multiple implications for nuclear and astrophysical studies. However, precision measurements of this observable are difficult to obtain. The analysis of the experimental data may imply some assumptions about the bulk or surface nature of the formation of the neutron skin. Here we study the bulk or surface character of neutron skins of nuclei following from calculations with Gogny, Skyrme, and covariant nuclear mean-field interactions. These interactions are successful in describing nuclear charge radii and binding energies but predict different values for neutron skins. We perform the study by fitting two-parameter Fermi distributions to the calculated self-consistent neutron and proton densities. We note that the equivalent sharp radius is a more suitable reference quantity than the half-density radius parameter of the Fermi distributions to discern between the bulk and surface contributions in neutron skins. We present calculations for nuclei in the stability valley and for the isotopic chains of Sn and Pb.

  12. Links between matrix bulk density, macropore characteristics and hydraulic behavior of soils

    DEFF Research Database (Denmark)

    Katuwal, Sheela; Møldrup, Per; Lamandé, Mathieu


    various macropore. In Silstrup soils, in which the macroporosity and matrix bulk density were well correlated, variation in air permeability and 5% tracer arrival time, a measure of preferential flow through soils, could be explained by macroporosity and the interconnectivity of macropores in soils....... However, in Faardrup soils macroporosity and matrix bulk density were weakly correlated. Though macroporosity and interconnectivity of macropores could explain some variation in the hydraulic behavior of a few samples from Faardrup, the preferential flow behavior was observed to be primarily influenced...... resolution X-ray CT and linked them with laboratory measurements of air permeability and leaching experiment. In addition to macropore characteristics, we also quantified the CT-number of the matrix as a measure of the bulk density of the matrix, i.e., excluding macropores in the soil. Soils from the two...

  13. Armazenamento de água e densidade do solo sob três condições de superfície, em um Cambissol gleico de Lugo, Espanha Soil water storage and bulk density under three conditions of soil surface in a Cambisol of Lugo, Spain

    Directory of Open Access Journals (Sweden)

    Antonio P. González


    Full Text Available Objetivou-se, com o presente trabalho, investigar as variações de armazenamento de água e da densidade do solo de um Cambissol gleico, em Lugo, Espanha, sob três condições de superfície. A avaliação do teor de água e da densidade do solo no campo foi acompanhada com leituras durante 16 meses, usando-se uma sonda de nêutrons gama. Três condições de superfícies foram estudadas: pastagem (Lolium perenne com 4 anos; pastagem com 2 anos e solo descoberto. As avaliações foram realizadas nas profundidades de 0,20, 0,30, 0,60 e 1,20 m. Com base nos resultados, concluiu-se que: as condições de superfície proporcionaram diferenças no armazenamento de água, até a profundidade de 0,60 m; as variações de armazenamento de água influenciaram a avaliação da densidade do solo; a superfície com o solo descoberto apresentou menor variação no conteúdo de água armazenada enquanto a superfície com a pastagem de 4 anos mostrou maior variação.The present work aimed to investigate the soil water storage and bulk density of a Cambisol gleico in Lugo, Spain, with three conditions of soil surface. Thus, the main objective was to study the conservation of the water in the soil. In order to evaluate the soil water content and bulk density, readings were accomplished during 16 months, using a neutron gamma probe under the field conditions. Three plots were used: plot 1 - pasture (Lolium perenne with 4 years; plot 2 - pasture (Lolium perenne with 2 years and plot 3 - bare soil. The obtained data at depths of 0.20, 0.30, 0.60 and 1.20 m were discussed. Results show that soil surface conditions were different in the soil water storage until the depth of 0.60 m; the variations of soil water storage influenced the bulk density. Soil water storage variations were lower for the bare soil and higher for the soil surface under 4 year pasture.

  14. The Relations Between Soil Water Retention Characteristics, Particle Size Distributions, Bulk Densities and Calcium Carbonate Contents for Danish Soils

    DEFF Research Database (Denmark)

    Jensen, Niels H.; Balstrøm, Thomas; Breuning-Madsen, Henrik


    A database containing about 800 soil profiles located in a 7-km grid covering Denmark has been used to develop a set of regression equations of soil water content at pressure heads –1, -10, -100 and –1500 kPa versus particle size distribution, organic matter, CaCO3 and bulk density. One purpose...... was to elaborate equations based of soil parameters available in the Danish Soil Classification's texture database on particle size distribution and organic matter. It was also tested if inclusion of bulk density or CaCO3 content (in CaCO3-containing samples) as predictors or grouping in surface and subsurface...... horizons or textural classes improved the regression equations. Compared to existing Danish equations based on much fewer observations the accuracies of the new equations were better. The equations also predicted the soil water content at the measured pressure heads more accurate than the pedotransfer...

  15. Bulk and surface characterization of novel photoresponsive polymeric systems (United States)

    Venkataramani, Shivshankar

    This dissertation presents a detailed characterization of two important classes of photoresponsive polymers-polydiacetylenes (PDAs) and azopolymers. Bulk and surface characterization techniques were used to evaluate the structure-property relationships of the PDAs and surface characterization, in particular-atomic force microscopy (AFM) was used to characterize the azopolymers. PDAs from bis-alkylurethanes of 5,7 dodecadiyn 1,12-diol (viz.,) ETCD, IPUDO and PUDO are of particular interest in view of reports of reversible thermochromic and photochromic phase transitions in these materials. Thermochromism in the above PDAs is associated with a first order phase transition involving expansion of the crystallographic unit cell, the preservation of the urethane hydrogen bonding and possibly some relief of mechanical strain upon heating. Insights into thermochromism obtained from studies of nonthermochromic forms of PDA-ETCD are discussed. Some of the bulk characterization experiments reported In the literature are repeated. The motivation to investigate the surface morphology of the PDA single crystals using AFM was derived from Raman spectroscopy studies of various PDAs in which dispersion of the Raman spectrum indicating surface heterogeneity was observed. Micron scale as well as molecularly resolved images were obtained The micron scale images indicated a variable surface of the crystals. The molecularly resolved images showed a well defined 2-D lattice and are interpreted in terms of known crystallographic data. The surface parameters obtained from AFM measurements are similar to those determined from X-ray diffraction. During an attempt of AFM imaging of IPUDO crystals exposed to 254 nm ultraviolet light, it was observed that these crystals undergo a "macroscopic shattering". In the interest of rigorously defining conditions for photochromism, this research has undertaken a combined study of the surface morphology of the above mentioned PDA crystals by AFM and the


    International Nuclear Information System (INIS)

    Šafránková, J.; Němeček, Z.; Němec, F.; Přech, L.; Chen, C. H. K.; Zastenker, G. N.


    This paper analyzes solar wind power spectra of bulk and thermal speed fluctuations that are computed with a time resolution of 32 ms in the frequency range of 0.001–2 Hz. The analysis uses measurements of the Bright Monitor of the Solar Wind on board the Spektr-R spacecraft that are limited to 570 km s 1 bulk speed. The statistics, based on more than 42,000 individual spectra, show that: (1) the spectra of bulk and thermal speeds can be fitted by two power-law segments; (2) despite their large variations, the parameters characterizing frequency spectrum fits computed on each particular time interval are very similar for both quantities; (3) the median slopes of the bulk and thermal speeds of the segment attributed to the MHD scale are 1.43 and 1.38, respectively, whereas they are 3.08 and 2.43 in the kinetic range; (4) the kinetic range slopes of bulk and thermal speed spectra become equal when either the ion density or magnetic field strength are high; (5) the break between MHD and kinetic scales seems to be controlled by the ion β parameter; (6) the best scaling parameter for bulk and thermal speed variations is a sum of the inertial length and proton thermal gyroradius; and (7) the above conclusions can be applied to the density variations if the background magnetic field is very low.

  17. Food Simulating Organic Solvents for Evaluating Crosslink Density of Bulk Fill Composite Resin

    Directory of Open Access Journals (Sweden)

    Neveen M. Ayad


    Full Text Available Objectives. To evaluate crosslink densities of two bulk fill composite resins and determine if the used Food Simulating Organic Solvent (FSOS affected them. Methods. Forty specimens were prepared from SureFill and SonicFill bulk fill composite resins, 20 each. All specimens were stored dry for 24 h. Each group was divided into 2 subgroups: stored in ethanol (E 75% or in methyl ethyl ketone (MEK 100% for 24 h. Crosslink density was evaluated by calculating the difference between the Vickers hardness numbers of the specimens stored dry and after their storage in FSOS. The data were statistically analyzed using t-test. Results. The means of crosslink density in E and MEK were 6.99% and 9.44% for SureFill and 10.54% and 11.92% for SonicFill, respectively. t-test displayed significant differences between crosslink densities of SureFill and SonicFill: (P<0.0001 in E and (P=0.02 in MEK and between crosslink densities of SureFill in E and MEK (P=0.02. Conclusions. Crosslink density of bulk fill composite resin can be evaluated using E or MEK. SureFill has higher crosslink density than SonicFill in both E and MEK.

  18. Soil resistivity over root area ratio, soil humidity, and bulk density: laboratory tests (United States)

    Guastini, Enrico; Giambastiani, Yamuna; Preti, Federico


    Knowledge about root system distribution covers an important role in slope shallow stability stud-ies, as this factor grants an increase in soil geotechnical properties (soil cohesion and friction an-gle) and determines a different underground water circulation. Published studies (Amato et al., 2008 and 2011; Censini et al., 2014) about in situ application of ERT (Electrical Resistivity Tomo-graphy) analysis show how the root presence affects the measurable soil resistivity values, confirm-ing the suitability to investigate the application of such technique, aiming to estimate root density in soil with an indirect and non-invasive method. This study, laboratory-based and led on reconstructed samples in controlled condition, aim to find a correlation between the resistivity variations and the various factors that can affect them (humid-ity, bulk density, presence of foreign bodies, temperature). The tests involved a clay-loam soil (USDA classification) taken from Quaracchi (Florence, Italy), in an experimental fir-wood (Picea abies) owned by the Department of Agricultural, Food and For-estry System, Florence University, a previously chosen site for field ERT applications. The row ma-terial has been dried out in a lab stove, grounded and sieved at 2 mm, and then placed in a lexan box (30 x 20 x 20 cm) without compaction. Inside the sample have been inserted 3 series of 4 iron electrodes, insulated along the shaft and with the conductive end placed at three different depth: 2 cm from surface, in the middle of the sample and in contact with the bottom of the box; resistivity measures are conducted on the three levels using a Syscal R2 with electrodes connected in a dipole-dipole configuration. Root presence is simulated inserting bamboo spits (simple geometry, replicable "R.A.R.") in varying number from 0 to 16 in every area between two contiguous electrodes. The tests are repeated in time, monitoring the natural variations in humidity (evapotranspiration) and bulk

  19. Dissociative electron attachment on surfaces and in bulk media

    International Nuclear Information System (INIS)

    Fabrikant, Ilya I.


    A theory of dissociative electron attachment to molecules condensed at surfaces and embedded within bulk media is developed. The theory of low-energy electron diffraction is used to obtain the width for electron-molecule resonance scattering in the condensed phase from the width for the gas phase. It is then employed for the calculation of dissociative attachment in the framework of the nonlocal complex potential theory. Specific calculations using the effective mass approximation are carried out for electron attachment to CH 3 Cl and CF 3 Cl molecules physisorbed on the surface of a Kr film. The role of image states and image-potential resonances is analyzed. The results show an increase by several orders of magnitude in the cross section for physisorbed molecules as compared with gas-phase molecules. This is in general agreement with the measured cross sections. However, the position of the peak in the cross section for CH 3 Cl is significantly shifted towards higher energies as compared to experiment [K. Nagesha et al., J. Chem. Phys. 114, 4934 (2001)], and the magnitude of the calculated cross section for CF 3 Cl at the surface is significantly higher than the measured value. Possible reasons for disagreements are analyzed


    NARCIS (Netherlands)



    The relationship between the bulk density and the compactibility of lactose granulations was studied. The granulations were prepared from different alpha-lactose monohydrate and roller dried beta-lactose powders by wet granulation, using different techniques with only water as a binder, or by

  1. Using machine learning to predict soil bulk density on the basis of visual parameters

    NARCIS (Netherlands)

    Bondi, Giulia; Creamer, Rachel; Ferrari, Alessio; Fenton, Owen; Wall, David


    Soil structure is a key factor that supports all soil functions. Extracting intact soil cores and horizon specific samples for determination of soil physical parameters (e.g. bulk density (Bd) or particle size distribution) is a common practice for assessing indicators of soil structure. However,

  2. Laser ultrasonics for bulk-density distribution measurement on green ceramic tiles. (United States)

    Revel, G M; Cavuto, A; Pandarese, G


    In this paper a Laser Ultrasonics (LUT) system is developed and applied to measure bulk density distribution of green ceramic tiles, which are porous materials with low heat conductivity. Bulk density of green ceramic bodies is a fundamental parameter to be kept under control in the industrial production of ceramic tiles. The LUT system proposed is based on a Nd:YAG pulsed laser for excitation and an air-coupled electro-capacitive transducer for detection. The paper reports experimental apparent bulk-density measurements on white ceramic bodies after a calibration procedures. The performances observed are better than those previously achieved by authors using air-coupled ultrasonic probes for both emission and detection, allowing to reduce average uncertainty down to about ±6 kg/m 3 (±0.3%), thanks to the increase in excitation efficiency and lateral resolution, while maintaining potential flexibility for on-line application. The laser ultrasonic procedure proposed is available for both on-line and off-line application. In this last case it is possible to obtain bulk density maps with high spatial resolution by a 2D scan without interrupting the production process.

  3. Estimating canopy bulk density and canopy base height for interior western US conifer stands (United States)

    Seth A. Ex; Frederick W. Smith; Tara L. Keyser; Stephanie A. Rebain


    Crown fire hazard is often quantified using effective canopy bulk density (CBD) and canopy base height (CBH). When CBD and CBH are estimated using nonlocal crown fuel biomass allometries and uniform crown fuel distribution assumptions, as is common practice, values may differ from estimates made using local allometries and nonuniform...

  4. Pedotransfer functions to estimate bulk density from soil properties and environmental covariates

    NARCIS (Netherlands)

    Souza, de E.; Fernandes Filho, Elpídio Inácio; Schaefer, Carlos Ernesto Gonçalves Reynaud; Batjes, Niels H.; Santos, dos Gerson Rodrigues; Pontes, Lucas Machado


    Soil bulk densityb) data are needed for a wide range of environmental studies. However, ρb is rarely reported in soil surveys. An alternative to obtain ρb for data-scarce regions, such as the Rio Doce basin in southeastern Brazil, is indirect estimation from less costly

  5. BDEN: A timesaving computer program for calculating soil bulk density and water content. (United States)

    Lynn G. Starr; Michael J. Geist


    This paper presents an interactive computer program written in BASIC language that will calculate soil bulk density and moisture percentage by weight and volume. Coarse fragment weights are required. The program will also summarize the resulting data giving mean, standard deviation, and 95-percent confidence interval on one or more groupings of data.

  6. Surface current density K: an introduction

    DEFF Research Database (Denmark)

    McAllister, Iain Wilson


    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...

  7. Independent principal component analysis for simulation of soil water content and bulk density in a Canadian Watershed

    Directory of Open Access Journals (Sweden)

    Alaba Boluwade


    Full Text Available Accurate characterization of soil properties such as soil water content (SWC and bulk density (BD is vital for hydrologic processes and thus, it is importance to estimate θ (water content and ρ (soil bulk density among other soil surface parameters involved in water retention and infiltration, runoff generation and water erosion, etc. The spatial estimation of these soil properties are important in guiding agricultural management decisions. These soil properties vary both in space and time and are correlated. Therefore, it is important to find an efficient and robust technique to simulate spatially correlated variables. Methods such as principal component analysis (PCA and independent component analysis (ICA can be used for the joint simulations of spatially correlated variables, but they are not without their flaws. This study applied a variant of PCA called independent principal component analysis (IPCA that combines the strengths of both PCA and ICA for spatial simulation of SWC and BD using the soil data set from an 11 km2 Castor watershed in southern Quebec, Canada. Diagnostic checks using the histograms and cumulative distribution function (cdf both raw and back transformed simulations show good agreement. Therefore, the results from this study has potential in characterization of water content variability and bulk density variation for precision agriculture.

  8. Surface barrier and bulk pinning in MgB$_2$ superconductor


    Pissas, M.; Moraitakis, E.; Stamopoulos, D.; Papavassiliou, G.; Psycharis, V.; Koutandos, S.


    We present a modified method of preparation of the new superconductor MgB$_2$. The polycrystalline samples were characterized using x-ray and magnetic measurements. The surface barriers control the isothermal magnetization loops in powder samples. In bulk as prepared samples we always observed symmetric magnetization loops indicative of the presence of a bulk pinning mechanism. Magnetic relaxation measurements in the bulk sample reveal a crossover of surface barrier to bulk pinning.

  9. Investigation of bulk electron densities for dose calculations on cone-beam CT images

    International Nuclear Information System (INIS)

    Lambert, J.; Parker, J.; Gupta, S.; Hatton, J.; Tang, C.; Capp, A.; Denham, J.W.; Wright, P.


    Full text: If cone-beam CT images are to be used for dose calculations, then the images must be able to provide accurate electron density information. Twelve patients underwent twice weekly cone-beam CT scans in addition to the planning CT scan. A standardised 5-field treatment plan was applied to 169 of the CBCT images. Doses were calculated using the original electron density values in the CBCT and with bulk electron densities applied. Bone was assigned a density of 288 HU, and all other tissue was assigned to be water equivalent (0 HU). The doses were compared to the dose calculated on the original planning CT image. Using the original HU values in the cone-beam images, the average dose del i vered by the plans from all 12 patients was I. I % lower than the intended 200 cOy delivered on the original CT plans (standard devia tion 0.7%, maximum difference -2.93%). When bulk electron densities were applied to the cone-beam images, the average dose was 0.3% lower than the original CT plans (standard deviation 0.8%, maximum difference -2.22%). Compared to using the original HU values, applying bulk electron densities to the CBCT images improved the dose calculations by almost I %. Some variation due to natural changes in anatomy should be expected. The application of bulk elec tron densities to cone beam CT images has the potential to improve the accuracy of dose calculations due to inaccurate H U values. Acknowledgements This work was partially funded by Cancer Council NSW Grant Number RG 07-06.


    African Journals Online (AJOL)


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

  11. Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2)

    NARCIS (Netherlands)

    Dzade, Nelson Y.; de Leeuw, Nora H.


    Marcasite FeS2 and its surface properties have been investigated by Hubbard-corrected Density Functional Theory (DFT+U) calculations. The calculated structural parameters, interatomic bond distances, elastic constants and electronic properties of the bulk mineral were determined and compared with

  12. Surface, interface and bulk materials characterization using Indus synchrotron sources

    International Nuclear Information System (INIS)

    Phase, Deodatta M.


    Synchrotron radiation sources, providing intense, polarized and stable beams of ultra violet, soft and hard x-ray photons, are having great impact on physics, chemistry, biology, materials science and other areas research. In particular synchrotron radiation has revolutionized materials characterization techniques by enhancing its capabilities for investigating the structural, electronic and magnetic properties of solids. The availability of synchrotron sources and necessary instrumentation has led to considerable improvements in spectral resolution and intensities. As a result, application scope of different materials characterization techniques has tremendously increased particularly in the analysis of solid surfaces, interfaces and bulk materials. The Indian synchrotron storage ring, Indus-1 and Indus-2 are in operation at RRCAT, Indore. The UGC-DAE CSR with the help of university scientist had designed and developed an angle integrated photoelectron spectroscopy (AlPES) beam line on Indus-1 storage ring of 450 MeV and polarized light beam line for soft x-ray absorption spectroscopy (SXAS) on Indus-2 storage ring of 2.5 GeV. (author)

  13. Does low surface brightness mean low density?

    NARCIS (Netherlands)

    deBlok, WJG; McGaugh, SS


    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

  14. Density and surface tension of ionic liquids. (United States)

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


    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.

  15. Evaluation of bulk and surfaces absorption edge energy of sol-gel-dip-coating SnO2 thin films

    Directory of Open Access Journals (Sweden)

    Emerson Aparecido Floriano


    Full Text Available The absorption edge and the bandgap transition of sol-gel-dip-coating SnO2 thin films, deposited on quartz substrates, are evaluated from optical absorption data and temperature dependent photoconductivity spectra. Structural properties of these films help the interpretation of bandgap transition nature, since the obtained nanosized dimensions of crystallites are determinant on dominant growth direction and, thus, absorption energy. Electronic properties of the bulk and (110 and (101 surfaces are also presented, calculated by means of density functional theory applied to periodic calculations at B3LYP hybrid functional level. Experimentally obtained absorption edge is compared to the calculated energy band diagrams of bulk and (110 and (101 surfaces. The overall calculated electronic properties in conjunction with structural and electro-optical experimental data suggest that the nature of the bandgap transition is related to a combined effect of bulk and (101 surface, which presents direct bandgap transition.

  16. The determination of the bulk density of irradiated samples using a mercury pyknometer

    International Nuclear Information System (INIS)

    Keep, R.H.; Perks, J.M.


    A method for determining the bulk density of fragmented UO 2 specimens in the mass range 1 to 10 g by mercury pyknometry has been developed. The factor limiting the accuracy of the technique in this application is the consistency with which the pyknometer can be filled with mercury; this is dependent on the vacuum obtained in the pyknometer prior to filling. It has been found that this method can be used to determine the density of fragments of UO 2 in the mass range specified to an accuracy of better than +- 0.2% (1σ). (author)

  17. Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110 states

    Directory of Open Access Journals (Sweden)

    H A Badehian


    Full Text Available In recent work the structural, electronic and optical properties of BSb compound in bulk and surface (110 states have been studied. Calculations have been performed using Full-Potential Augmented Plane Wave (FP-LAPW method by WIEN2k code in Density Functional Theory (DFT framework. The structural properties of the bulk such as lattice constant, bulk module and elastic constants have been investigated using four different approximations. The band gap energy of the bulk and the (110 surface of BSb were obtained about 1.082 and 0.38 eV respectively. Moreover the surface energy, the work function, the surface relaxation, surface state and the band structure of BSb (110 were investigated using symmetric and stoichiometric 15 layers slabs with the vacuum of 20 Bohr. In addition, the real and imaginary parts of the dielectric function of the bulk and the BSb (110 slab were calculated and compared to each other. Our obtained results have a good agreement with the available results.

  18. Evaluation of Color Stability and Surface Roughness of Bulk-Fill Resin Composites and Nanocomposites


    Muhammet Karadaş; Sezer Demirbuğa


    Objective: The purpose of this study was to evaluate the color stability and surface roughness of four bulk-fill resin composites (SonicFill, Filtek Bulk Fill Flowable, X-tra fil, Filtek Bulk Fill Posterior) and three nanocomposites (G-aenial Universal Flo, Herculite XRV Ultra, Filtek Ultimate) after an aging simulation. Materials and Methods: The upper surfaces of prepared composite discs were polished with Sof-Lex discs. The samples were subjected to a thermocycling process for 3000 cyc...

  19. Electronic transport through Si nanowires: Role of bulk and surface disorder

    DEFF Research Database (Denmark)

    Markussen, Troels; Rurali, R.; Brandbyge, Mads


    on the situation a preferable method can be identified. Several numerical results are presented to illustrate the relative merits of the two methods. Our calculations of relaxed atomic structures and their conductance properties are based on density functional theory without introducing adjustable parameters. Two...... specific models of disorder are considered: Unpassivated, surface reconstructed SiNW's are perturbed by random on-site (Anderson) disorder whereas defects in hydrogen passivated wires are introduced by randomly removed H atoms. The unpassivated wires are very sensitive to disorder in the surface whereas...... bulk disorder has almost no influence. For the passivated wires, the scattering by the hydrogen vacancies is strongly energy dependent and for relatively long SiNW's (L > 200 nm) the resistance changes from the Ohmic to the localization regime within a 0.1-eV shift of the Fermi energy. This high...

  20. Chemical, electronic, and magnetic structure of LaFeCoSi alloy: Surface and bulk properties

    Energy Technology Data Exchange (ETDEWEB)

    Lollobrigida, V. [Dipartimento di Scienze, Università Roma Tre, I-00146 Rome (Italy); Dipartimento di Matematica e Fisica, Università Roma Tre, I-00146 Rome (Italy); Basso, V.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F. [Istituto Nazionale di Ricerca Metrologica (INRIM), I-10135 Torino (Italy); Borgatti, F. [CNR, Istituto per lo Studio dei Materiali Nanostrutturati (ISMN), I-40129 Bologna (Italy); Torelli, P.; Panaccione, G. [CNR, Istituto Officina dei Materiali (IOM), Lab. TASC, I-34149 Trieste (Italy); Tortora, L. [Laboratorio di Analisi di Superficie, Dipartimento di Matematica e Fisica, Università Roma Tre, I-00146 Rome (Italy); Dipartimento di Ingegneria Meccanica, Università Tor Vergata, I-00133 Rome (Italy); Stefani, G.; Offi, F. [Dipartimento di Scienze, Università Roma Tre, I-00146 Rome (Italy)


    We investigate the chemical, electronic, and magnetic structure of the magnetocaloric LaFeCoSi compound with bulk and surface sensitive techniques. We put in evidence that the surface retains a soft ferromagnetic behavior at temperatures higher than the Curie temperature of the bulk due to the presence of Fe clusters at the surface only. This peculiar magnetic surface effect is attributed to the exchange interaction between the ferromagnetic Fe clusters located at the surface and the bulk magnetocaloric alloy, and it is used here to monitor the magnetic properties of the alloy itself.

  1. Chemical, electronic, and magnetic structure of LaFeCoSi alloy: Surface and bulk properties

    International Nuclear Information System (INIS)

    Lollobrigida, V.; Basso, V.; Kuepferling, M.; Coïsson, M.; Olivetti, E. S.; Celegato, F.; Borgatti, F.; Torelli, P.; Panaccione, G.; Tortora, L.; Stefani, G.; Offi, F.


    We investigate the chemical, electronic, and magnetic structure of the magnetocaloric LaFeCoSi compound with bulk and surface sensitive techniques. We put in evidence that the surface retains a soft ferromagnetic behavior at temperatures higher than the Curie temperature of the bulk due to the presence of Fe clusters at the surface only. This peculiar magnetic surface effect is attributed to the exchange interaction between the ferromagnetic Fe clusters located at the surface and the bulk magnetocaloric alloy, and it is used here to monitor the magnetic properties of the alloy itself.

  2. Simultaneous surface engineering and bulk hardening of precipitation hardening stainless steel

    DEFF Research Database (Denmark)

    Frandsen, Rasmus Berg; Christiansen, Thomas; Somers, Marcel A. J.


    This article addresses simultaneous bulk precipitation hardening and low temperature surface engineering of two commercial precipitation hardening stainless steels: Sandvik Nanoflex® and Uddeholm Corrax®. Surface engineering comprised gaseous nitriding or gaseous carburising. Microstructural char....... The duration and temperature of the nitriding/carburising surface hardening treatment can be chosen in agreement with the thermal treatment for obtaining optimal bulk hardness in the precipitation hardening stainless steel.......This article addresses simultaneous bulk precipitation hardening and low temperature surface engineering of two commercial precipitation hardening stainless steels: Sandvik Nanoflex® and Uddeholm Corrax®. Surface engineering comprised gaseous nitriding or gaseous carburising. Microstructural...

  3. Soil Bulk Density by Soil Type, Land Use and Data Source: Putting the Error in SOC Estimates (United States)

    Wills, S. A.; Rossi, A.; Loecke, T.; Ramcharan, A. M.; Roecker, S.; Mishra, U.; Waltman, S.; Nave, L. E.; Williams, C. O.; Beaudette, D.; Libohova, Z.; Vasilas, L.


    An important part of SOC stock and pool assessment is the assessment, estimation, and application of bulk density estimates. The concept of bulk density is relatively simple (the mass of soil in a given volume), the specifics Bulk density can be difficult to measure in soils due to logistical and methodological constraints. While many estimates of SOC pools use legacy data in their estimates, few concerted efforts have been made to assess the process used to convert laboratory carbon concentration measurements and bulk density collection into volumetrically based SOC estimates. The methodologies used are particularly sensitive in wetlands and organic soils with high amounts of carbon and very low bulk densities. We will present an analysis across four database measurements: NCSS - the National Cooperative Soil Survey Characterization dataset, RaCA - the Rapid Carbon Assessment sample dataset, NWCA - the National Wetland Condition Assessment, and ISCN - the International soil Carbon Network. The relationship between bulk density and soil organic carbon will be evaluated by dataset and land use/land cover information. Prediction methods (both regression and machine learning) will be compared and contrasted across datasets and available input information. The assessment and application of bulk density, including modeling, aggregation and error propagation will be evaluated. Finally, recommendations will be made about both the use of new data in soil survey products (such as SSURGO) and the use of that information as legacy data in SOC pool estimates.

  4. Atomic layer deposition-derived ultra-low-density composite bulk materials with deterministic density and composition. (United States)

    Biener, Monika M; Biener, Juergen; Wang, Yinmin M; Shin, Swanee J; Tran, Ich C; Willey, Trevor M; Pérez, Frédéric N; Poco, Jon F; Gammon, Stuart A; Fournier, Kevin B; van Buuren, Anthony W; Satcher, Joe H; Hamza, Alex V


    A universal approach for on-demand development of monolithic metal oxide composite bulk materials with air-like densities (architecture of 1 mg/cm(3) SiO2 aerogels formed by self-organization as a blueprint. This approach provides deterministic control over density and composition without affecting the nanoscale architecture of the composite material that is otherwise very difficult to achieve. We found that these materials provide laser-to-X-ray conversion efficiencies of up to 5.3%, which is the highest conversion efficiency yet obtained from any foam-based target, thus opening the door to a new generation of highly efficient laser-induced nanosecond scale multi-keV X-ray sources.

  5. Soil Bulk Density and Porosity Changes due to Ground-based Timber Extraction in the Hyrcanian Forest

    Directory of Open Access Journals (Sweden)

    Shoukuh SOLTANPOUR


    Full Text Available Assessment and management of environmental impacts of forest harvesting activities, one of the main reasons is that its importance is increasing day by day. Skidding operations could lead to an increase in detrimental soil disturbance and soil surface compaction that reduced forest soil fertilities. The aim of this study was to investigate and quantify of forest soil compaction following the skidding operations with wheeled cable skidder. This study was carried out in compartment no. 311 and 319 in Gorazbon district in Kheyrud forest in Hyrcanian forest. This study was conducted in a completely randomized factorial design and changes in soil bulk density and porosity with the skidder traffic intensity such as low intensity (less than 3 passes, moderate (3 to 7 passes and very large (more than 7 passes and two depths of 0-10 and 10-20 cm of soil were measured. The results showed that with the increase of machine traffic, soil bulk density was increased but the largest percentage increase was observed in initial passes (less than 3 times. Soil bulk density at the depth 0-10 and 10-20 cm, was more than the control area by 21.2 and 6.5 percent, respectively. Soil porosity percentage at wheel rut was decreased comparing to the control area and this reduction in the 0-10 cm depth was greater than 10-20 cm soil depth. The most of the porosity reduction were occurred in the low intensity traffic and increase in skidder traffic has shown less effect on reducing soil porosity.

  6. Roles of Bulk and Surface Chemistry in the Oxygen Exchange Kinetics and Related Properties of Mixed Conducting Perovskite Oxide Electrodes

    Directory of Open Access Journals (Sweden)

    Nicola H. Perry


    Full Text Available Mixed conducting perovskite oxides and related structures serving as electrodes for electrochemical oxygen incorporation and evolution in solid oxide fuel and electrolysis cells, respectively, play a significant role in determining the cell efficiency and lifetime. Desired improvements in catalytic activity for rapid surface oxygen exchange, fast bulk transport (electronic and ionic, and thermo-chemo-mechanical stability of oxygen electrodes will require increased understanding of the impact of both bulk and surface chemistry on these properties. This review highlights selected work at the International Institute for Carbon-Neutral Energy Research (I2CNER, Kyushu University, set in the context of work in the broader community, aiming to characterize and understand relationships between bulk and surface composition and oxygen electrode performance. Insights into aspects of bulk point defect chemistry, electronic structure, crystal structure, and cation choice that impact carrier concentrations and mobilities, surface exchange kinetics, and chemical expansion coefficients are emerging. At the same time, an understanding of the relationship between bulk and surface chemistry is being developed that may assist design of electrodes with more robust surface chemistries, e.g., impurity tolerance or limited surface segregation. Ion scattering techniques (e.g., secondary ion mass spectrometry, SIMS, or low energy ion scattering spectroscopy, LEIS with high surface sensitivity and increasing lateral resolution are proving useful for measuring surface exchange kinetics, diffusivity, and corresponding outer monolayer chemistry of electrodes exposed to typical operating conditions. Beyond consideration of chemical composition, the use of strain and/or a high density of active interfaces also show promise for enhancing performance.

  7. Unraveling surface and bulk trap states in lead halide perovskite solar cells using impedance spectroscopy (United States)

    Han, Changfeng; Wang, Kai; Zhu, Xixiang; Yu, Haomiao; Sun, Xiaojuan; Yang, Qin; Hu, Bin


    Organic-inorganic hybrid perovskites (OIHPs) have been widely recognized as an excellent candidate for next-generation photovoltaic materials because of their highly efficient power conversion. Acquiring a complete understanding of trap states and dielectric properties in OIHP-based solar cells at the steady state is highly desirable in order to further explore and improve their optoelectronic functionalities and properties. We report CH3NH3PbI3-x Cl x -based planar solar cells with a power conversion efficiency (PCE) of 15.8%. The illumination intensity dependence of the current density-voltage (J-V) revealed the presence of trap-assisted recombination at low fluences. Non-destructive ac impedance spectroscopy (ac-IS) was applied to characterize the device at the steady state. The capacitance-voltage (C-V) spectra exhibited some distinct variations at a wide range of ac modulation frequencies with and without photo-excitations. Since the frequency-dependent chemical capacitance ({{C}μ }) is concerned with the surface and bulk related density of states (DOS) in CH3NH3PbI3-x Cl x , we verified this by fitting the corresponding DOS by a Gaussian distribution function. We ascertained that the electronic sub-gap trap states present in the solution processed CH3NH3PbI3-x Cl x and their distribution differs from the surface to the bulk. In fact, we demonstrated that both surfaces that were adjacent to the electron and hole transport layers featured analogous DOS. Despite this, photo- and bias-induced giant dielectric responses (i.e. both real and imaginary parts) were detected. A remarkable reduction of {{C}μ } at higher frequencies (i.e. more than 100 kHz) was ascribed to the effect of dielectric loss in CH3NH3PbI3-x Cl x .

  8. Bulk density, cone index and water content relations for some Ghanian soils

    International Nuclear Information System (INIS)

    Agodzo, S.K.; Adama, I.


    Correlations were established between water content θ, bulk density ρ and cone index Δ for 4 Ghanaian soils, namely, Kumasi, Akroso, Nta and Offin series. The relationship between Δ and θ is in the form Δ = a θ 2 + b θ + c, where the correlation coefficients r 2 for the various soils were found to be very high. Similarly, Δ - ρ relationships were linear but the correlations got weaker with increasing sand content of the soil, as expected. Soil sample sizes and compaction procedures did not conform to standard procedures, yet the results did not deviate from what pertains when standard procedures are used. (author)

  9. Predictive Simulation of Process Windows for Powder Bed Fusion Additive Manufacturing: Influence of the Powder Bulk Density. (United States)

    Rausch, Alexander M; Küng, Vera E; Pobel, Christoph; Markl, Matthias; Körner, Carolin


    The resulting properties of parts fabricated by powder bed fusion additive manufacturing processes are determined by their porosity, local composition, and microstructure. The objective of this work is to examine the influence of the stochastic powder bed on the process window for dense parts by means of numerical simulation. The investigations demonstrate the unique capability of simulating macroscopic domains in the range of millimeters with a mesoscopic approach, which resolves the powder bed and the hydrodynamics of the melt pool. A simulated process window reveals the influence of the stochastic powder layer. The numerical results are verified with an experimental process window for selective electron beam-melted Ti-6Al-4V. Furthermore, the influence of the powder bulk density is investigated numerically. The simulations predict an increase in porosity and surface roughness for samples produced with lower powder bulk densities. Due to its higher probability for unfavorable powder arrangements, the process stability is also decreased. This shrinks the actual parameter range in a process window for producing dense parts.

  10. Surface and Bulk Nanostructuring of Insulators by Ultrashort Laser Pulses (United States)


    photoionization yield in diamond. More recently, it was experimentally found that high-harmonic generation in bulk solids [30] is char - acteristic of...Such experimental studies were devoted to the design and fabrication of bio -sensors, employing the biocompatibility of the material, by ablative...HHG. Experimental and theoretical study of HHG spectra from rare-gas solids [17] exposed char - acteristic features of HHG in solids: abrupt appearance

  11. Effects of surface and bulk transverse fields on critical behaviour of ferromagnetic films

    International Nuclear Information System (INIS)

    Saber, A.; Lo Russo, S.; Mattei, G.


    The influence of surface and bulk transverse fields on the critical behaviour of a ferromagnetic Ising film is studied using the effective field theory based on a single-site cluster method. Surface exchange enhancement is considered and a critical value is obtained. The dependence of the critical uniform transverse field on film thickness, phase diagrams in the fields, critical surface transverse field versus the bulk one, and exchange coupling ratio are presented. (author)

  12. Ferromagnetic transitions of a spin-one Ising film in a surface and bulk transverse fields

    International Nuclear Information System (INIS)

    Saber, A.; Lo Russo, S.; Mattei, G.; Mattoni, A.


    Using the effective field theory method, we have calculated the Curie temperature of a spin-one Ising ferromagnetic film in a surface and bulk transverse fields. Numerical calculations give phase diagrams under various parameters. Surface exchange enhancement is considered. The dependence of the critical transverse field on film thickness, and phase diagrams in the fields, critical surface transverse field versus the bulk one are presented

  13. Effects of soil management systems on soil microbial activity, bulk density and chemical properties

    Directory of Open Access Journals (Sweden)

    Valpassos Maria Alexandra Reis


    Full Text Available The objective of this experiment was to study the effects of soil management systems on the bulk density, chemical soil properties, and on the soil microbial activity on a Latossolo Vermelho distrófico (Oxisol. Soil samples were collected from plots under the following management conditions: a natural dense "cerrado" vegetation (savanna; b degraded Brachiaria decumbens pasture, 20 years old; c no-tillage treatment with annual crop sequence (bean, corn, soybean and dark-oat in continuous rotation, 8 years old; d conventional tillage treatment with crop residues added to the soil, and annual crop sequence, 10 years old. The continuous use of no-tillage system resulted in an increase in microbial biomass and decrease in soil basal respiration, therefore displaying evident long-term effects on the increase of soil C content. The no-tillage system also provided an improvement in bulk density and chemical properties of the soil. Hence, the no-tillage management system could be an alternative for the conservation and maintenance of physical and chemical conditions and the productive potential of "cerrado" soils.

  14. High current density in bulk YBa2Cu3O/sub x/ superconductor

    International Nuclear Information System (INIS)

    Salama, K.; Selvamanickam, V.; Gao, L.; Sun, K.


    A liquid phase processing method for the fabrication of bulk YBa 2 Cu 3 O/sub x/ superconductors with large current carrying capacity has been developed. Slow cooling through the peritectic transformation (1030--980 degree C) has been shown to control the microstructure of these superconductors. A cooling rate of 1 degree C/h in this temperature range has yielded a microstructure with long plate type, thick grains oriented over a wide area. Current density up to 18 500 A/cm 2 has been obtained by continuous direct current measurements and in excess of 62 000 A/cm 2 with pulse current of 10 ms duration and 75 000 A/cm 2 using 1 ms pulse. The strong magnetic field dependence observed in sintered bulk 1-2-3 superconductors is also minimized to a large extent where a current density in excess of 37 000 A/cm 2 is obtained in a field of 6000 G

  15. Surface wear reduction of bulk solids handling equipment using bionic design

    NARCIS (Netherlands)

    Chen, G.


    Bulk solids handling continues to play an important role in a number of industries. One of the issues during bulk solids handling processes is equipment surface wear. Wear results in high economic loss and increases downtime. Current wear reduction methods such as optimizing transfer conditions or

  16. Anisotropy and intergrain current density in oriented grained bulk YBa2Cu3Ox superconductor

    International Nuclear Information System (INIS)

    Selvamanickam, V.; Salama, K.


    The intergrain transport current density and its anisotropy have been studied in oriented grained bulk YBa 2 Cu 3 O x superconductors fabricated by the liquid phase processing method. Current density measurements were performed on oriented grained samples with the transport current aligned at different angles to the a-b plane. In these measurements, the transport current passed through several oriented grain boundaries. The results indicate that the critical current density drops rapidly when the transport current flows at small angles to the a-b plane and then decreases slowly at larger angles. At 77 K and zero magnetic field, an anisotropy ratio of about 25 is observed between J c along a-b plane and that perpendicular to the plane. Further, the critical current density in these samples is found to depend weakly on magnetic field even though the current crosses grain boundaries. These results support the notion that grain boundaries of these superconductors are different in nature from those of solid-state sintered samples.

  17. Quantum effects on propagation of bulk and surface waves in a thin quantum plasma film

    Energy Technology Data Exchange (ETDEWEB)

    Moradi, Afshin, E-mail: [Department of Engineering Physics, Kermanshah University of Technology, Kermanshah (Iran, Islamic Republic of); Department of Nano Sciences, Institute for Studies in Theoretical Physics and Mathematics (IPM), Tehran (Iran, Islamic Republic of)


    The propagation of bulk and surface plasma waves in a thin quantum plasma film is investigated, taking into account the quantum effects. The generalized bulk and surface plasma dispersion relation due to quantum effects is derived, using the quantum hydrodynamic dielectric function and applying appropriate additional boundary conditions. The quantum mechanical and film geometric effects on the bulk and surface modes are discussed. It is found that quantum effects become important for a thin film of small thickness. - Highlights: • New bulk and surface plasma dispersion relations due to quantum effects are derived, in a thin quantum plasma film. • It is found that quantum effects become important for a thin quantum film of small thickness.

  18. Multilayered nanoclusters of platinum and gold: insights on electrodeposition pathways, electrocatalysis, surface and bulk compositional properties

    CSIR Research Space (South Africa)

    Mkwizu, TS


    Full Text Available Electrochemical, surface and bulk compositional properties of multilayered nanoclusters of Pt and Au, electrochemically deposited on glassy carbon under conditions involving sequential surface–limited redox–replacement reactions (performed at open...

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

    KAUST Repository

    Naydenov, Borislav


    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.

  20. Surface wear reduction of bulk solids handling equipment using bionic design


    Chen, G.


    Bulk solids handling continues to play an important role in a number of industries. One of the issues during bulk solids handling processes is equipment surface wear. Wear results in high economic loss and increases downtime. Current wear reduction methods such as optimizing transfer conditions or using wear-resistant materials, have brought notable progress. Nevertheless, the wear loss is still significant. Therefore, new solutions for reducing the surface wear must be investigated.Because w...

  1. Effects of bulk and surface conductivity on the performance of CdZnTe pixel detectors

    DEFF Research Database (Denmark)

    Bolotnikov, A.E.; Chen, C.M.H.; Cook, W.R.


    We studied the effects of bulk and surface conductivity on the performance of high-resistivity CdZnTe (CZT) pixel detectors with Pt contacts. We emphasize the difference in mechanisms of the bulk and surface conductivity as indicated by their different temperature behaviors. In addition...... with two back-to-back Schottky-barrier contacts. The high-surface leakage. current is apparently due to the presence of a low-resistivity surface layer that has characteristics that differ considerably from those of the bulk material. This surface layer has a profound effect on the charge......-collection efficiency in detectors with multicontact geometry; some fraction of the electric field lines that originated on the cathode intersects the surface areas between the pixel contacts where the charge produced by an ionizing particle gets trapped. To overcome this effect, we place a grid of thin electrodes...

  2. Simultaneous bulk density and soil moisture determination by attenuation of 137 Cs and 241 Am

    International Nuclear Information System (INIS)

    Barros Ferraz, E.S. de.


    The method of simultaneous bulk density and soil moisture determination by attenuation of 241 Am and 137 Cs gamma-radiation is introduced and studied with detail. Theoretical considerations are made about the attenuation process in the absorbers, the form of solving the problem of two unknowns, the sensitivity of the method the influences of the resolution time of the electronic counting equipment, and of the Compton scattering in the sample. From the methodological point of view studies are made about the influence of the geometry, adjustment of counting system, choice of radiation sources, attenuation coefficient and the manner of obtaining reliable measurements. Data obtained are analysed, discussed and compared with those found in the literature. Finally the author presents some applications of the method, its use in soil-water movement studies, in soil profile compaction studies, and specially in swelling soils. (author)

  3. Effect of initial bulk density on high-solids anaerobic digestion of MSW: General mechanism. (United States)

    Caicedo, Luis M; Wang, Hongtao; Lu, Wenjing; De Clercq, Djavan; Liu, Yanjun; Xu, Sai; Ni, Zhe


    Initial bulk density (IBD) is an important variable in anaerobic digestion since it defines and optimizes the treatment capacity of a system. This study reveals the mechanism on how IBD might affect anaerobic digestion of waste. Four different IBD values: D 1 (500-700kgm -3 ), D 2 (900-1000kgm -3 ), D 3 (1100-1200kgm -3 ) and D 4 (1200-1400kgm -3 ) were set and tested over a period of 90days in simulated landfill reactors. The main variables affected by the IBD are the methane generation, saturation degree, extraction of organic matter, and the total population of methanogens. The study identified that IBD >1000kgm -3 may have significant effect on methane generation, either prolonging the lag time or completely inhibiting the process. This study provides a new understanding of the anaerobic digestion process in saturated high-solids systems. Copyright © 2017 Elsevier Ltd. All rights reserved.

  4. Millimeter wave surface resistance of grain-aligned Y1Ba2Cu3O(x) bulk material

    International Nuclear Information System (INIS)

    Wosik, J.; Kranenburg, R.A.; Wolfe, J.C.; Selvamanickam, V.; Salama, K.


    Measurements are reported of the millimeter-wave surface resistance of grain-aligned YBa2Cu3O(x) bulk material grown by a liquid-phase process. The measurements were performed by replacing the endplate of a TE(011) cylindrical copper cavity with the superconducting sample. Surface resistance was measured for samples with surfaces oriented perpendicular and parallel to the c-axis of the grains. For the parallel configuration, the surface resistance at 77 K and 80 GHz is given. For a very well-aligned sample with a very low density of Y2BaCuO(y) precipitates, measured in the perpendicular configuration, the transition width (10-90 percent) is about 2 K and the surface resistance is derived at 88 K. The effect of microstructure on surface resistance is discussed. 19 refs

  5. Millimeter wave surface resistance of grain-aligned Y1Ba2Cu3O(x) bulk material (United States)

    Wosik, J.; Kranenburg, R. A.; Wolfe, J. C.; Selvamanickam, V.; Salama, K.


    Measurements of the millimeter wave surface resistance of grain-aligned YBa2Cu3O(x) bulk material grown by a liquid phase process are reported. The measurements were performed by replacing the endplate of a TE011 cylindrical copper cavity with the superconducting sample. Surface resistance was measured for samples with surfaces oriented perpendicular and parallel to the c-axis of the grains. It is shown that, for the parallel configuration, the surface resistance at 77 K and 80 GHz is typically near 100 milliohms. For a very well-aligned sample with a very low density of Y2BaCuO(y) precipitates, measured in the perpendicular configuration, the transition width (10-90 percent) is about 2 K, and the surface resistance is less than 50 milliohms at 88 K. The effect of microstructure on surface resistance is discussed.

  6. Millimeter wave surface resistance of grain-aligned Y1Ba2Cu3Ox bulk material

    International Nuclear Information System (INIS)

    Wosik, J.; Kranenburg, R.A.; Wolfe, J.C.; Selvamanickam, V.; Salama, K.


    We report measurements of the millimeter wave surface resistance of grain-aligned YBa 2 Cu 3 O x bulk material grown by a liquid phase process. The measurements were performed by replacing the endplate of a TE 011 cylindrical copper cavity with the superconducting sample. Surface resistance was measured for samples with surfaces oriented perpendicular and parallel to the c-axis of the grains. We show that, for the parallel configuration, the surface resistance at 77 K and 80 GHz is typically near 100 mΩ. For a very well-aligned sample with a very low density of Y 2 BaCuO y precipitates, measured in the perpendicular configuration, the transition width (10%--90%) is about 2 K and the surface resistance is less than 50 mΩ at 88 K. The effect of microstructure on surface resistance is discussed

  7. Reference materials for ratio of moisture content and bulk density of blast furnace coke for neutron moisture and density meters: development and use experience

    Directory of Open Access Journals (Sweden)

    V. D. Savelov


    Full Text Available The article deals with reference materials for moisture and bulk density of blast furnace coke for graduation of neutron moisture and density meters. Reference materials are produced from substances and materials which element content is identical to coke elemental content coke.

  8. Concentration polarization, surface currents, and bulk advection in a microchannel

    DEFF Research Database (Denmark)

    Nielsen, Christoffer Peder; Bruus, Henrik


    We present a comprehensive analysis of salt transport and overlimiting currents in a microchannel during concentration polarization. We have carried out full numerical simulations of the coupled Poisson-Nernst-Planck-Stokes problem governing the transport and rationalized the behavior of the syst...... as in the limit of negligible surface charge. By including the effects of diffusion and advection in the diffuse part of the electric double layers, we extend a recently published analytical model of overlimiting current due to surface conduction....

  9. The effect of surface-bulk potential difference on the kinetics of intercalation in core-shell active cathode particles (United States)

    Kazemiabnavi, Saeed; Malik, Rahul; Orvananos, Bernardo; Abdellahi, Aziz; Ceder, Gerbrand; Thornton, Katsuyo


    Surface modification of active cathode particles is commonly observed in battery research as either a surface phase evolving during the cycling process, or intentionally engineered to improve capacity retention, rate capability, and/or thermal stability of the cathode material. Here, a continuum-scale model is developed to simulate the galvanostatic charge/discharge of a cathode particle with core-shell heterostructure. The particle is assumed to be comprised of a core material encapsulated by a thin layer of a second phase that has a different open-circuit voltage. The effect of the potential difference between the surface and bulk phases (Ω) on the kinetics of lithium intercalation and the galvanostatic charge/discharge profiles is studied at different values of Ω, C-rates, and exchange current densities. The difference between the Li chemical potential in the surface and bulk phases of the cathode particle results in a concentration difference between these two phases. This leads to a charge/discharge asymmetry in the galvanostatic voltage profiles, causing a decrease in the accessible capacity of the particle. These effects are more significant at higher magnitudes of surface-bulk potential difference. The proposed model provides detailed insight into the kinetics and voltage behavior of the intercalation/de-intercalation processes in core-shell heterostructure cathode particles.

  10. Gamma-ray attenuation to measure water contents and/or bulk densities of porous materials

    International Nuclear Information System (INIS)

    Ferraz, E.S.B.


    Attenuation of gamma radiation during transmission through soil and porous materials has been used for approximately three decades as a method for determining volumetric water content, theta, and bulk density, rho. This method is particularly suited for laboratory determinations of theta and rho in soil columns but it also has been used with success under field conditions. Measurements of attentuation of a collimated beam of monoernergetic gamma-rays has been used successfully by many investigators to provide rapid, non-destructive determinations for small volumes of soil. For stable soils, i.e. soils which do not swell upon wetting or shrink upon drying, rho may be assumed to remain constant during water flow through the soil, and thus changes in intensity or transmitted radiation may be attributed to changes in water content, theta. However, for unstable soils, the dry bulk density is subject to change with time during water flow through the soil and cannot be assumed to be a constant. Several investigators have utilized either a single beam of dual-energy gamma photons or two separate monoenergetic photon beams with greatly different energies to simultaneously determine theta and rho in these soils. A general review of gamma-ray attenuation methods for determining theta and rho in laboratory soil cores and in field soil profiles is reported in this paper. Theoretical equations for transmission and attenuation of gamma radiation in soils are presented for both single and double beams of gamma photons. Sensitivity, precision, accuracy, and experimental errors for the method are evaluated and discussed with respect to the theory. (author)

  11. Quantum and Classical Magnetoresistance in Ambipolar Topological Insulator Transistors with Gate-tunable Bulk and Surface Conduction (United States)

    Tian, Jifa; Chang, Cuizu; Cao, Helin; He, Ke; Ma, Xucun; Xue, Qikun; Chen, Yong P.


    Weak antilocalization (WAL) and linear magnetoresistance (LMR) are two most commonly observed magnetoresistance (MR) phenomena in topological insulators (TIs) and often attributed to the Dirac topological surface states (TSS). However, ambiguities exist because these phenomena could also come from bulk states (often carrying significant conduction in many TIs) and are observable even in non-TI materials. Here, we demonstrate back-gated ambipolar TI field-effect transistors in (Bi0.04Sb0.96)2Te3 thin films grown by molecular beam epitaxy on SrTiO3(111), exhibiting a large carrier density tunability (by nearly 2 orders of magnitude) and a metal-insulator transition in the bulk (allowing switching off the bulk conduction). Tuning the Fermi level from bulk band to TSS strongly enhances both the WAL (increasing the number of quantum coherent channels from one to peak around two) and LMR (increasing its slope by up to 10 times). The SS-enhanced LMR is accompanied by a strongly nonlinear Hall effect, suggesting important roles of charge inhomogeneity (and a related classical LMR), although existing models of LMR cannot capture all aspects of our data. Our systematic gate and temperature dependent magnetotransport studies provide deeper insights into the nature of both MR phenomena and reveal differences between bulk and TSS transport in TI related materials. PMID:24810663

  12. Carbon - Bulk Density Relationships for Highly Weathered Soils of the Americas (United States)

    Nave, L. E.


    Soils are dynamic natural bodies composed of mineral and organic materials. As a result of this mixed composition, essential properties of soils such as their apparent density, organic and mineral contents are typically correlated. Negative relationships between bulk density (Db) and organic matter concentration provide well-known examples across a broad range of soils, and such quantitative relationships among soil properties are useful for a variety of applications. First, gap-filling or data interpolation often are necessary to develop large soil carbon (C) datasets; furthermore, limitations of access to analytical instruments may preclude C determinations for every soil sample. In such cases, equations to derive soil C concentrations from basic measures of soil mass, volume, and density offer significant potential for purposes of soil C stock estimation. To facilitate estimation of soil C stocks on highly weathered soils of the Americas, I used observations from the International Soil Carbon Network (ISCN) database to develop carbon - bulk density prediction equations for Oxisols and Ultisols. Within a small sample set of georeferenced Oxisols (n=89), 29% of the variation in A horizon C concentrations can be predicted from Db. Including the A-horizon sand content improves predictive capacity to 35%. B horizon C concentrations (n=285) were best predicted by Db and clay content, but were more variable than A-horizons (only 10% of variation explained by linear regression). Among Ultisols, a larger sample set allowed investigation of specific horizons of interest. For example, C concentrations of plowed A (Ap) horizons are predictable based on Db, sand and silt contents (n=804, r2=0.38); gleyed argillic (Btg) horizon concentrations are predictable from Db, sand and clay contents (n=190, r2=0.23). Because soil C stock estimates are more sensitive to variation in soil mass and volume determinations than to variation in C concentration, prediction equations such as

  13. Electrospray deposition of organic molecules on bulk insulator surfaces. (United States)

    Hinaut, Antoine; Pawlak, Rémy; Meyer, Ernst; Glatzel, Thilo


    Large organic molecules are of important interest for organic-based devices such as hybrid photovoltaics or molecular electronics. Knowing their adsorption geometries and electronic structures allows to design and predict macroscopic device properties. Fundamental investigations in ultra-high vacuum (UHV) are thus mandatory to analyze and engineer processes in this prospects. With increasing size, complexity or chemical reactivity, depositing molecules by thermal evaporation becomes challenging. A recent way to deposit molecules in clean conditions is Electrospray Ionization (ESI). ESI keeps the possibility to work with large molecules, to introduce them in vacuum, and to deposit them on a large variety of surfaces. Here, ESI has been successfully applied to deposit triply fused porphyrin molecules on an insulating KBr(001) surface in UHV environment. Different deposition coverages have been obtained and characterization of the surface by in-situ atomic force microscopy working in the non-contact mode shows details of the molecular structures adsorbed on the surface. We show that UHV-ESI, can be performed on insulating surfaces in the sub-monolayer regime and to single molecules which opens the possibility to study a variety of complex molecules.



    Hong Shen


    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...

  15. Electrochemical Characteristics of Layered Transition Metal Oxide Cathode Materials for Lithium Ion Batteries: Surface, Bulk Behavior, and Thermal Properties. (United States)

    Tian, Chixia; Lin, Feng; Doeff, Marca M


    Layered lithium transition metal oxides, in particular, NMCs (LiNi x Co y Mn z O 2 ) represent a family of prominent lithium ion battery cathode materials with the potential to increase energy densities and lifetime, reduce costs, and improve safety for electric vehicles and grid storage. Our work has focused on various strategies to improve performance and to understand the limitations to these strategies, which include altering compositions, utilizing cation substitutions, and charging to higher than usual potentials in cells. Understanding the effects of these strategies on surface and bulk behavior and correlating structure-performance relationships advance our understanding of NMC materials. This also provides information relevant to the efficacy of various approaches toward ensuring reliable operation of these materials in batteries intended for demanding traction and grid storage applications. In this Account, we start by comparing NMCs to the isostructural LiCoO 2 cathode, which is widely used in consumer batteries. Effects of changing the metal content (Ni, Mn, Co) upon structure and performance of NMCs are briefly discussed. Our early work on the effects of partial substitution of Al, Fe, and Ti for Co on the electrochemical and bulk structural properties is then covered. The original aim of this work was to reduce the Co content (and thus the raw materials cost) and to determine the effect of the substitutions on the electrochemical and bulk structural properties. More recently, we have turned to the application of synchrotron and advanced microscopy techniques to understand both bulk and surface characteristics of the NMCs. Via nanoscale-to-macroscale spectroscopy and atomically resolved imaging techniques, we were able to determine that the surfaces of NMC undergo heterogeneous reconstruction from a layered structure to rock salt under a variety of conditions. Interestingly, formation of rock salt also occurs under abuse conditions. The surface

  16. Pressure-Dependent Electronic and Transport Properties of Bulk Platinum Oxide by Density Functional Theory (United States)

    Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh; Nekrasov, Kirill A.; Kichigina, Natalia V.


    The structural, electronic, and vibrational properties of bulk platinum oxide (PtO) at compressive pressures in the interval from 0 GPa to 35 GPa are investigated using the density functional theory. The calculated electronic band structure of PtO shows poor metallicity at very low density of states on the Fermi level. However, the hybrid pseudopotential calculation yielded 0.78 eV and 1.30 eV direct band and indirect gap, respectively. Importantly, our results predict that PtO has a direct band gap within the framework of HSE06, and it prefers equally zero magnetic order at different pressures. In the Raman spectra, peaks are slightly shifted towards higher frequency with the decrease in pressure. We have also calculated the thermoelectric properties, namely the electronic thermal conductivity and electrical conductivity, with respect to temperature and thermodynamic properties such as entropy, specific heat at constant volume, enthalpy and Gibbs free energy with respect to pressure. The result shows that PtO is a promising candidate for use as a catalyst, in sensors, as a photo-cathode in water electrolysis, for thermal decomposition of inorganic salt and fuel cells.

  17. Surface and Bulk Reactivity of Iron Oxyhydroxides : A Molecular Perspective


    Song, Xiaowei


    Iron oxyhydroxide (FeOOH) mineral plays an important role in a variety of atmospheric, terrestrial and technological settings. Molecular resolution of reactions involving these minerals is thereby required to develop a fundamental understanding of their contributions in processes taking place in the atmosphere, Earth’s upper crust as well as the hydrosphere. This study resolves interactions involving four different types of synthetic FeOOH particles with distinct and well-defined surfaces, na...

  18. A study to assess the role of bulk density of process load in 60Co based food irradiation facility

    International Nuclear Information System (INIS)

    Sanyal, Bhaskar; Prakasan, V.; Chawla, S.P.; Ghosh, Sunil K.


    Radiation processing of foods and allied products is one of the important techniques to extend shelf-life. The success of this technology depends on the adequate dose delivery to the food products. The absorbed doses are functions of several irradiation parameters based on the design of the facility. The variable bulk density of the process load is of paramount importance in determining the dose uniformity. Bulk densities of the product in the range of 0.01 to 0.75 gm/cc were prepared and its influence on absorbed dose was studied in a 60 Co based food package irradiator. The results established that the bulk densities of the process loads would considerably change the absorbed doses and dose uniformity. The data would be useful to the facility operators to take adequate decision in dosimetry procedures. (author)

  19. Adsorption of trace gases to ice surfaces: surface, bulk and co-adsorbate effects (United States)

    Kerbrat, Michael; Bartels-Rausch, Thorsten; Huthwelker, Thomas; Schneebeli, Martin; Pinzer, Bernd; Ammann, Markus


    Atmospheric ices frequently interact with trace gases and aerosol making them an important storage, transport or reaction medium in the global ecosystem. Further, this also alters the physical properties of the ice particles with potential consequences for the global irradiation balance and for the relative humidity of surrounding air masses. We present recent results from a set of laboratory experiments of atmospheric relevance to investigate the nature of the uptake processes. The focus of this talk will be placed on the partitioning of acidic acid and nitrous acid on ice surfaces.The presented results span from very simple reversible adsorption experiments of a single trace gas onto ice surfaces to more complex, but well controlled, experimental procedures that successfully allowed us to - Disentangle surface adsorption and uptake into the ice matrix using radioactive labelled trace gases. - Show that simultaneous adsorption of acetic acid and nitrous acid to an ice surface is consistent with the Langmuir co-adsorption model. The experiments were done in a packed ice bed flow tube at atmospheric pressure and at temperatures between 213 and 253 K. The HONO gas phase mixing ratio was between 0.4 and 137 ppbv, the mixing ratio of acetic acid between 5 and 160 ppbv . The use of the radioactive labelled nitrous acid molecules for these experiments enabled in situ monitoring of the migration of trace gas in the flow tube. The measurements showed that the interactions do not only occur through adsorption but also via diffusion into polycrystalline ice. A method is suggested to disentangle the bulk and the surface processes. The co-adsorption of acetic and nitrous acids was also investigated. The measurements are well reproduced by a competitive Langmuir adsorption model.

  20. Surface ferro (or antiferro) magnetism in bulk antiferro (or ferro) magnets: renormalization group analysis

    International Nuclear Information System (INIS)

    Sarmento, E.F.; Tsallis, C.


    The renormalization group techniques are applied, for the first time, to surface magnetism in bulk magnets, for all signs of surface and bulk coupling constants. The g-state Potts model is specifically focused, and a interesting q-evolution of the phase diagram is exhibited. In particular the Ising model (q=2) presents a remarkable feature: surface ferro (or antiferro) magnetism can disappear while heating an antiferro (or ferro) magnet, and reappear again for higher temperatures, before entering in the paramagnetic phase. (Author) [pt

  1. Disentangling surface, bulk, and space-charge-layer conductivity in Si(111)-(7x7)

    DEFF Research Database (Denmark)

    Wells, J.W.; Kallehauge, J.F.; Hansen, Torben Mikael


    A novel approach for extracting genuine surface conductivities is presented and illustrated using the unresolved example of Si(111)-(7x7). Its temperature-dependent conductivity was measured with a microscopic four point probe between room temperature and 100 K. At room temperature the measured......), irrespective of bulk doping. This abrupt transition is interpreted as the switching from bulk to surface conduction, an interpretation which is supported by a numerical model for the measured four point probe conductance. The value of the surface conductance is considerably lower than that of a good metal....

  2. On the interrelation between bulk and thin-film Fermi surfaces

    KAUST Repository

    Schwingenschlögl, Udo


    A general scheme for inferring the Fermi surface of a finite slab from ab initio electronic-structure calculations for the parent bulk system is introduced. The simple cubic ReO 3 oxide is studied as an example system. We show that our scheme provides an accurate approximation of the Fermi surface even for very thin slabs. © 2010 Europhysics Letters Association.

  3. Nanosegregation and Structuring in the Bulk and at the Surface of Ionic-Liquid Mixtures. (United States)

    Bruce, Duncan W; Cabry, Christopher P; Lopes, José N Canongia; Costen, Matthew L; D'Andrea, Lucía; Grillo, Isabelle; Marshall, Brooks C; McKendrick, Kenneth G; Minton, Timothy K; Purcell, Simon M; Rogers, Sarah; Slattery, John M; Shimizu, Karina; Smoll, Eric; Tesa-Serrate, María A


    Ionic-liquid (IL) mixtures hold great promise, as they allow liquids with a wide range of properties to be formed by mixing two common components rather than by synthesizing a large array of pure ILs with different chemical structures. In addition, these mixtures can exhibit a range of properties and structural organization that depend on their composition, which opens up new possibilities for the composition-dependent control of IL properties for particular applications. However, the fundamental properties, structure, and dynamics of IL mixtures are currently poorly understood, which limits their more widespread application. This article presents the first comprehensive investigation into the bulk and surface properties of IL mixtures formed from two commonly encountered ILs: 1-ethyl-3-methylimidazolium and 1-dodecyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C 2 mim][Tf 2 N] and [C 12 mim][Tf 2 N]). Physical property measurements (viscosity, conductivity, and density) reveal that these IL mixtures are not well described by simple mixing laws, implying that their structure and dynamics are strongly composition dependent. Small-angle X-ray and neutron scattering measurements, alongside molecular dynamics (MD) simulations, show that at low mole fractions of [C 12 mim][Tf 2 N], the bulk of the IL is composed of small aggregates of [C 12 mim] + ions in a [C 2 mim][Tf 2 N] matrix, which is driven by nanosegregation of the long alkyl chains and the polar parts of the IL. As the proportion of [C 12 mim][Tf 2 N] in the mixtures increases, the size and number of aggregates increases until the C12 alkyl chains percolate through the system and a bicontinuous network of polar and nonpolar domains is formed. Reactive atom scattering-laser-induced fluorescence experiments, also supported by MD simulations, have been used to probe the surface structure of these mixtures. It is found that the vacuum-IL interface is enriched significantly in C12 alkyl chains, even in

  4. Optimising mechanical strength and bulk density of dry ceramic bodies through mixture design

    Directory of Open Access Journals (Sweden)

    Correia, S. L.


    Full Text Available In industrial practice, it is desirable to be able to predict, in an expeditious way, what the effects of a change in raw materials or the proportions thereof might be in the various processing steps towards the final product. When the property of interest is basically determined by the combination (or mixture of raw materials, an optimisation methodology specific to the design of mixture experiments can be successfully used. In the present study, dry bending strength and bulk density were selected as the properties to model, given the simplicity of their experimental determination and because they are frequently used as quality control parameter in the development and manufacture stages of floor and wall ceramic tiles. Ten formulations of three raw materials (a clay mixture, potash feldspar and quartz sand were processed in the laboratory under fixed conditions, similar to those used in the ceramics industry, and characterised. The use of this methodology enabled the calculation of valid regression models (equations relating dry bending strength and bulk density with the contents, in the starting mixture, of the particular raw materials used.

    En el trabajo industrial es deseable poder predecir de manera efectiva, los efectos que los cambios en las materias primas o en sus proporciones pueden ejercer sobre las variables del proceso y como estos afectan al producto final. Cuando la propiedad de interés depende preferentemente de la mezcla de las materias primas, una metodología específica de optimización para el diseño de los experimentos de mezclas puede ser empleada con éxito. En este trabajo, la resistencia mecánica en seco y la densidad se emplearon como los parámetros de control en el desarrollo y producción de azulejos cerámicos para pavimento y revestimiento. Diez formulaciones a partir de tres materias primas ( una mezcla de arcilla, feldespato potásico y arena de cuarzo fueron procesadas en el laboratorio bajo

  5. Evaluation of Color Stability and Surface Roughness of Bulk-Fill Resin Composites and Nanocomposites

    Directory of Open Access Journals (Sweden)

    Muhammet Karadaş


    Full Text Available Objective: The purpose of this study was to evaluate the color stability and surface roughness of four bulk-fill resin composites (SonicFill, Filtek Bulk Fill Flowable, X-tra fil, Filtek Bulk Fill Posterior and three nanocomposites (G-aenial Universal Flo, Herculite XRV Ultra, Filtek Ultimate after an aging simulation. Materials and Methods: The upper surfaces of prepared composite discs were polished with Sof-Lex discs. The samples were subjected to a thermocycling process for 3000 cycles, then immersed in the prepared mixture solution for two weeks. Before and after the aging simulation, profilometer and spectrophotometer were used to measure surface roughness (Ra and color of the composite discs. The color change (ΔE of each material was calculated. Results: The ΔE values showed a statistically significant difference among the studied materials (p<0.001. The Ra values of X-tra fil, Filtek Bulk Fill Flowable, SonicFill, and Filtek Bulk Fill Posterior were significantly increased by the aging process (p<0.001, while G-aenial Universal Flo, Filtek Ultimate, and Herculite XRV Ultra showed steady roughness (p<0.001. Conclusion: Filtek Ultimate showed greater susceptibility to staining. Microhybrid X-tra fil and nanohybrid SonicFill with higher filler amounts revealed more surface deterioration.

  6. Near-surface and bulk behavior of Ag in SiC

    International Nuclear Information System (INIS)

    Xiao, H.Y.; Zhang, Y.; Snead, L.L.; Shutthanandan, V.; Xue, H.Z.; Weber, W.J.


    Highlights: ► Ag release from SiC poses problems in safe operation of nuclear reactors. ► Near-surface and bulk behavior of Ag are studied by ab initio and ion beam methods. ► Ag prefers to adsorb on the surface rather than in the bulk SiC. ► At high temperature Ag desorbs from the surface instead of diffusion into bulk SiC. ► Surface diffusion may be a dominating mechanism accounting for Ag release from SiC. - Abstract: The diffusive release of fission products, such as Ag, from TRISO particles at high temperatures has raised concerns regarding safe and economic operation of advanced nuclear reactors. Understanding the mechanisms of Ag diffusion is thus of crucial importance for effective retention of fission products. Two mechanisms, i.e., grain boundary diffusion and vapor or surface diffusion through macroscopic structures such as nano-pores or nano-cracks, remain in debate. In the present work, an integrated computational and experimental study of the near-surface and bulk behavior of Ag in silicon carbide (SiC) has been carried out. The ab initio calculations show that Ag prefers to adsorb on the SiC surface rather than in the bulk, and the mobility of Ag on the surface is high. The energy barrier for Ag desorption from the surface is calculated to be 0.85–1.68 eV, and Ag migration into bulk SiC through equilibrium diffusion process is not favorable. Experimentally, Ag ions are implanted into SiC to produce Ag profiles buried in the bulk and peaked at the surface. High-temperature annealing leads to Ag release from the surface region instead of diffusion into the interior of SiC. It is suggested that surface diffusion through mechanical structural imperfection, such as vapor transport through cracks in SiC coatings, may be a dominating mechanism accounting for Ag release from the SiC in the nuclear reactor.

  7. Tuning apparent friction coefficient by controlled patterning bulk metallic glasses surfaces (United States)

    Li, Ning; Xu, Erjiang; Liu, Ze; Wang, Xinyun; Liu, Lin


    Micro-honeycomb structures with various pitches between adjacent cells were hot-embossed on Zr35Ti30Cu8.25Be26.75 bulk metallic glass surface. The effect of pitch geometry on the frictional behavior of metallic glass surface was systematically investigated. The results revealed that all textured metallic glass surfaces show a reduction in friction coefficient compared to smooth surface. More intriguingly, the friction coefficient first decreased and then increased gradually with increasing pitches. Such unique behavior can be understood fundamentally from the perspective of competing effects between contact area and local stress level with increasing pitches. This finding not only enhance the in-depth understanding of the mechanism of the significant role of surface topography on the frictional behavior of metallic glass surface, but also opens a new route towards other functional applications for bulk metallic glasses.

  8. Subthreshold radiation-induced processes in the bulk and on surfaces and interfaces of solids

    International Nuclear Information System (INIS)

    Itoh, N.


    A review is given on the processes induced under irradiation by electronic encounters and by elastic encounters below the knock-on threshold. It is pointed out that electronic encounters cause bond scission that results in defect formation and sputtering in a variety of materials. The conditions for generation of permanent radiation-induced process as a consequence of electronic encounters are critically examined. Two critical issues are localization of electronic excitation energy and energetics. Self-trapping of excitons is one way of localization; otherwise defects are involved in localization and therefore in radiation-induced processes (RIP) by electronic excitation. Arguments on energetics indicate presence of linear and nonlinear electronic process with respect to the density of excitation. The registration of energetic heavy-ion tracks is explained in terms of non-linear electronic processes. The difference in the processes in the bulk, on surfaces and at interfaces is critically discussed. The possible contribution of subthreshold elastic encounters to thermodynamically driven interface reaction is also discussed. (orig.)

  9. Investigating the dynamics of bulk snow density in dry and wet conditions using a one-dimensional model

    NARCIS (Netherlands)

    De Michele, C.; Avanzi, F.; Ghezzi, A.; Jommi, C.


    The snowpack is a complicated multiphase mixture with mechanical, hydraulic, and thermal properties highly variable during the year in response to climatic forcings. Bulk density is a macroscopic property of the snowpack used, together with snow depth, to quantify the water stored. In seasonal

  10. Self-referenced directional enhanced Raman scattering using plasmon waveguide resonance for surface and bulk sensing (United States)

    Wan, Xiu-mei; Gao, Ran; Lu, Dan-feng; Qi, Zhi-mei


    Surface plasmon-coupled emission has been widely used in fluorescence imaging, biochemical sensing, and enhanced Raman spectroscopy. A self-referenced directional enhanced Raman scattering for simultaneous detection of surface and bulk effects by using plasmon waveguide resonance (PWR) based surface plasmon-coupled emission has been proposed and experimentally demonstrated. Raman scattering was captured on the prism side in Kretschmann-surface plasmon-coupled emission. The distinct penetration depths (δ) of the evanescent field for the transverse electric (TE) and transverse magnetic (TM) modes result in different detected distances of the Raman signal. The experimental results demonstrate that the self-referenced directional enhanced Raman scattering of the TE and TM modes based on the PWR can detect and distinguish the surface and bulk effects simultaneously, which appears to have potential applications in researches of chemistry, medicine, and biology.

  11. Bulk-Induced 1/f Noise at the Surface of Three-Dimensional Topological Insulators. (United States)

    Bhattacharyya, Semonti; Banerjee, Mitali; Nhalil, Hariharan; Islam, Saurav; Dasgupta, Chandan; Elizabeth, Suja; Ghosh, Arindam


    Slow intrinsic fluctuations of resistance, also known as the flicker noise or 1/f-noise, in the surface transport of strong topological insulators (TIs) is a poorly understood phenomenon. Here, we have systematically explored the 1/f-noise in field-effect transistors (FET) of mechanically exfoliated Bi1.6Sb0.4Te2Se TI films when transport occurs predominantly via the surface states. We find that the slow kinetics of the charge disorder within the bulk of the TI induces mobility fluctuations at the surface, providing a new source of intrinsic 1/f-noise that is unique to bulk TI systems. At small channel thickness, the noise magnitude can be extremely small, corresponding to the phenomenological Hooge parameter γH as low as ≈10(-4), but it increases rapidly when channel thickness exceeds ∼1 μm. From the temperature (T)-dependence of noise, which displayed sharp peaks at characteristic values of T, we identified generation-recombination processes from interband transitions within the TI bulk as the dominant source of the mobility fluctuations in surface transport. Our experiment not only establishes an intrinsic microscopic origin of noise in TI surface channels, but also reveals a unique spectroscopic information on the impurity bands that can be useful in bulk TI systems in general.

  12. Surface-spin magnetism of antiferromagnetic NiO in nanoparticle and bulk morphology

    International Nuclear Information System (INIS)

    Jagodic, M; Jaglicic, Z; Jelen, A; Dolinsek, J; Lee, Jin Bae; Kim, Hae Jin; Kim, Young-Min


    The surface-spin magnetism of the antiferromagnetic (AFM) material NiO in nanoparticle and bulk morphology was investigated by magnetic measurements (temperature-dependent zero-field-cooled (zfc) and field-cooled (fc) dc susceptibility, ac susceptibility and zfc and fc hysteresis loops). We addressed the question of whether the multisublattice ordering of the uncompensated surface spins and the exchange bias (EB) effect are only present in the nanoparticles, originating from their high surface-to-volume ratio or if these surface phenomena are generally present in the AFM materials regardless of their bulky or nanoparticle morphology, but the effect is just too small to be detected experimentally in the bulk due to a very small surface magnetization. Performing experiments on the NiO nanoparticles of different sizes and bulk NiO grains, we show that coercivity enhancement and hysteresis loop shift in the fc experiments, considered to be the key experimental manifestations of multisublattice ordering and the EB effect, are true nanoscale phenomena only present in the nanoparticles and absent in the bulk.

  13. Linear magnetoresistance and surface to bulk coupling in topological insulator thin films. (United States)

    Singh, Sourabh; Gopal, R K; Sarkar, Jit; Pandey, Atul; Patel, Bhavesh G; Mitra, Chiranjib


    We explore the temperature dependent magnetoresistance of bulk insulating topological insulator thin films. Thin films of Bi 2 Se 2 Te and BiSbTeSe 1.6 were grown using the pulsed laser deposition technique and subjected to transport measurements. Magnetotransport measurements indicate a non-saturating linear magnetoresistance (LMR) behavior at high magnetic field values. We present a careful analysis to explain the origin of LMR taking into consideration all the existing models of LMR. Here we consider that the bulk insulating states and the metallic surface states constitute two parallel conduction channels. Invoking this, we were able to explain linear magnetoresistance behavior as a competition between these parallel channels. We observe that the cross-over field, where LMR sets in, decreases with increasing temperature. We propose that this cross-over field can be used phenomenologically to estimate the strength of surface to bulk coupling.

  14. Dynamic effects of soil bulk density on denitrification and mineralisation by 15N labelled lettuce residue and paper wastes

    International Nuclear Information System (INIS)

    Hua Luo; Cheng Qing; Vinten, A.J.A.


    Two laboratory incubation experiments aimed to study the denitrification and mineralisation influenced by different additives ( 15 N labelled lettuce residue, paper wastes and mixture of both) and soil bulk densities were carried out by means of acetylene inhibition at the constant 15 degree C for 107 and 90 days, respectively. The results showed that the changes of N 2 O, CO 2 emission rates, inorganic nitrogen (NO 3 - and NH 4 + ), total N and 15 N abundance in the soils which were affected by adding lettuce residue, paper wastes and mixture of both were investigated. Soil denitrification rate increased after lettuce residue was added into soil for 8 days. The maximum rate of N 2 O emission was 15 times higher than that in soil without any additive. However, paper wastes did not increase N 2 O emission in the first 8 days compared with other treatments, mixed residue and paper wastes could promote soil microbial activity, but N 2 O emission was lower than that in the soil with lettuce residue added and higher than that with paper wastes, indicating that mixture of residue and paper wastes was benefit to soil nitrogen immobilisation. CO 2 emission in all the treatments were declined to the same level on the 107 th day. In the treatment added mixed residues and paper wastes, the released CO 2 quantities were higher than those in other treatments every day. Effect of different bulk density on N 2 O and CO 2 emission were response to the change of bulk density, it seems that N 2 O and CO 2 emission increased with bulk density. High bulk density could affect decomposition of paper wastes and NO 3 - , NH 4 + concentration. (30 ref., 10 tabs.)

  15. Spin-orbit torque in 3D topological insulator-ferromagnet heterostructure: crossover between bulk and surface transport

    KAUST Repository

    Ghosh, Sumit


    Current-driven spin-orbit torques are investigated in a heterostructure composed of a ferromagnet deposited on top of a three dimensional topological insulator using the linear response formalism. We develop a tight-binding model of the heterostructure adopting a minimal interfacial hybridization scheme that promotes induced magnetic exchange on the topological surface states, as well as induced Rashba-like spin-orbit coupling in the ferromagnet. Therefore, our model accounts for spin Hall effect from bulk states together with inverse spin galvanic and magnetoelectric effects at the interface on equal footing. By varying the transport energy across the band structure, we uncover a crossover from surface-dominated to bulk-dominated transport regimes. We show that the spin density profile and the nature of the spin-orbit torques differ substantially in both regimes. Our results, which compare favorably with experimental observations, demonstrate that the large damping torque reported recently is more likely attributed to interfacial magnetoelectric effect, while spin Hall torque remains small even in the bulk-dominated regime.

  16. Spin-orbit torque in a three-dimensional topological insulator–ferromagnet heterostructure: Crossover between bulk and surface transport

    KAUST Repository

    Ghosh, Sumit


    Current-driven spin-orbit torques are investigated in a heterostructure composed of a ferromagnet deposited on top of a three-dimensional topological insulator using the linear response formalism. We develop a tight-binding model of the heterostructure adopting a minimal interfacial hybridization scheme that promotes induced magnetic exchange on the topological surface states, as well as induced Rashba-like spin-orbit coupling in the ferromagnet. Therefore our model accounts for the spin Hall effect from bulk states together with inverse spin galvanic and magnetoelectric effects at the interface on equal footing. By varying the transport energy across the band structure, we uncover a crossover from surface-dominated to bulk-dominated transport regimes. We show that the spin density profile and the nature of the spin-orbit torques differ substantially in both regimes. Our results, which compare favorably with experimental observations, demonstrate that the large dampinglike torque reported recently is more likely attributed to the Berry curvature of interfacial states, while spin Hall torque remains small even in the bulk-dominated regime.

  17. Decoupling Bulk and Surface Contributions in Water- Splitting Photocatalysts by In Situ Ultrafast Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Appavoo, Kannatassen [Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials; Mingzhao, Liu [Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials; Black, Charles T. [Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials; Sfeir, Matthew Y. [Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials


    By performing ultrafast emission spectroscopy in an operating, bias-controlled photoelectrochemical cell, we distinguish between bulk (charge transport) and surface (chemical reaction) recombination processes in a nanostructured photocatalyst and correlate its electronic properties directly with its incident-photon-to-current efficiency.

  18. Surface and bulk-loss reduction research by low-energy hydrogen doping (United States)

    Fonash, S.


    Surface and bulk loss reduction by low energy hydrogen doping of silicon solar cells was examined. Hydrogen ions provided a suppression of space charge recombination currents. Implantation of hydrogen followed by the anneal cycle caused more redistribution of boron than the anneal which could complicate processing. It was demonstrated that passivation leads to space charge current reduction.

  19. Pedotransfer functions to estimate bulk density from soil properties and environmental covariates: Rio Doce basin

    Directory of Open Access Journals (Sweden)

    Eliana de Souza

    Full Text Available ABSTRACT Soil bulk density (ρb data are needed for a wide range of environmental studies. However, ρb is rarely reported in soil surveys. An alternative to obtain ρb for data-scarce regions, such as the Rio Doce basin in southeastern Brazil, is indirect estimation from less costly covariates using pedotransfer functions (PTF. This study primarily aims to develop region-specific PTFs for ρb using multiple linear regressions (MLR and random forests (RF. Secondly, it assessed the accuracy of PTFs for data grouped into soil horizons and soil classes. For that purpose, we compared the performance of PTFs compiled from the literature with those developed here. Two groups of data were evaluated as covariates: 1 readily available soil properties and 2 maps derived from a digital elevation model and MODIS satellite imagery, jointly with lithological and pedological maps. The MLR model was applied step-wise to select significant predictors and its accuracy assessed by means of cross-validation. The PTFs developed using all data estimated ρb from soil properties by MLR and RF, with R2 of 0.41 and 0.51, respectively. Alternatively, using environmental covariates, RF predicted ρb with R2 of 0.41. Grouping criteria did not lead to a significant increase in the estimates of ρb. The accuracy of the ‘regional’ PTFs developed for this study was greater than that found with the ‘compiled’ PTFs. The best PTF will be firstly used to assess soil carbon stocks and changes in the Rio Doce basin.

  20. Optical find of hypersonic surface acoustic waves in bulk transparent materials (United States)

    Jiménez Riobóo, Rafael J.; Sánchez-Sánchez, Alberto; Prieto, Carlos


    It is shown that direct information from surface acoustic waves (SAWs) of bulk transparent materials can be obtained by using Brillouin light scattering (BLS). The study of surface phonons by means of an optical spectroscopy such as BLS has been historically constrained to nontransparent and highly reflecting bulk and film samples or even to very thin films deposited on reflecting substrates. Probably due to its low signal and to the narrow window in experimental conditions, it was assumed for years that bulk transparent samples were not suited for Brillouin spectroscopy in order to get information on SAWs, negating this optical technique in the search for SAW properties. The reported experiments on transparent glasses and single crystals (cubic MgO and trigonal sapphire) prove that there is no intrinsic physical reason not to collect SAW propagation velocity data from transparent bulk samples and opens a challenge to apply the Brillouin spectroscopy in a wider scenario to obtain direct information, in a nondestructive and contactless way, about SAWs in bulk materials.

  1. Fabrication of bulk nanostructured permanent magnets with high energy density: challenges and approaches. (United States)

    Yue, Ming; Zhang, Xiangyi; Liu, J Ping


    Nanostructured permanent magnetic materials, including exchange-coupled nanocomposite permanent magnets, are considered as the next generation of high-strength magnets for future applications in energy-saving and renewable energy technologies. However, fabrication of bulk nanostructured magnets remains very challenging because conventional compaction and sintering techniques cannot be used for nanostructured bulk material processing. In this paper we review recent efforts at producing bulk nanostructured single-phase and composite magnetic materials with emphasis on grain size control, anisotropy generation and interface modification.

  2. Surface/state correspondence and bulk local operators in pp-wave holography

    Directory of Open Access Journals (Sweden)

    Nakwoo Kim


    Full Text Available We apply the surface/state correspondence proposal of Miyaji et al. to IIB pp-waves and propose that the bulk local operators should be instantonic D-branes. In line with ordinary AdS/CFT correspondence, the bulk local operators in pp-waves also create a hole, or a boundary, in the dual gauge theory as pointed out by H. Verlinde, and by Y. Nakayama and H. Ooguri. We also present simple calculations which illustrate how to extract the spacetime metric of pp-waves from instantonic D-branes in boundary state formalism.

  3. Formation of CaCO3 deposits on hard surfaces--effect of bulk solution conditions and surface properties. (United States)

    Wang, Hao; Alfredsson, Viveka; Tropsch, Juergen; Ettl, Roland; Nylander, Tommy


    We have studied nucleation and crystal growth of calcium carbonate on hard surfaces, i.e. stainless steel and silica, at different temperatures, in relation to the corresponding bulk processes, using scanning electron microscopy (SEM), X-ray diffraction (XRD), and ellipsometry. In the bulk solution, a mixture of all three calcium carbonate crystalline polymorphs, calcite, aragonite, and vaterite, as well as amorphous particles was observed at 25 °C, while at 55 °C aragonite and calcite crystals dominated. On surfaces only calcite crystals were observed at 25 °C, whereas aragonite and calcite crystal adsorbed on the surfaces at 55 °C. Two kinds of nucleation and adsorption mechanism of CaCO3 crystals on hard surfaces were observed, depending on the surface orientation (vertical or horizontal, i.e., subject to sedimentation) in the bulk solution. A model for the relation between interfacial layer structure, the substrate, and the solution crystallization is discussed based on the observed difference in deposition between type of surfaces and surface orientation. In addition, the effect of magnesium ion on the morphology of calcium carbonate crystals is discussed.

  4. Contact resistance problems applying ERT on low bulk density forested stony soils. Is there a solution? (United States)

    Deraedt, Deborah; Touzé, Camille; Robert, Tanguy; Colinet, Gilles; Degré, Aurore; Garré, Sarah


    contact resistance reduced to 5222 Ω. This improved the contact resistance substantially, but complicates the execution of a pulse tracer experiment. To date we did not find any better solution to this problem and we keep searching a way to improve the contact resistance in stony forested soils with very low bulk density. We would like to exchange on these questions with EGU attendees in order to improve the experimental design or point out a new research path for these specific conditions. This could lead to enhance the use of ERT in soils with low density and high stone content.

  5. Multiple charge density wave states at the surface of TbT e3 (United States)

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


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

  6. The effect of bulk/surface defects ratio change on the photocatalysis of TiO{sub 2} nanosheet film

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Fangfang [CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Ge, Wenna [State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026 (China); Department of Modern Physics, University of Science and Technology of China, Hefei 230026 (China); Shen, Tong [CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Ye, Bangjiao [State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026 (China); Department of Modern Physics, University of Science and Technology of China, Hefei 230026 (China); Fu, Zhengping, E-mail: [CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Lu, Yalin, E-mail: [CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026 (China); Synergetic Innovation Center of Quantum Information & Stop Quantum Physics, University of Science and Technology of China, Hefei 230026 (China); National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, Anhui (China)


    Highlights: • The defect behaviors of TiO{sub 2} nanosheet array films were studied by positron annihilation spectroscopy. • Different bulk/surface defect ratios were realized by annealing at different temperature. • It was concluded that bulk defects are mainly Ti{sup 3+} vacancy defects. • The separation efficiency of photogenerated electrons and holes could be significantly improved by optimizing the bulk/surface defects ratio. - Abstract: The photocatalysis behavior of TiO{sub 2} nanosheet array films was studied, in which the ratio of bulk/surface defects were adjusted by annealing at different temperature. Combining positron annihilation spectroscopy, EPR and XPS, we concluded that the bulk defects belonged to Ti{sup 3+} related vacancy defects. The results show that the separation efficiency of photogenerated electrons and holes could be significantly improved by optimizing the bulk/surface defects ratio of TiO{sub 2} nanosheet films, and in turn enhancing the photocatalysis behaviors.

  7. The effect of bulk/surface defects ratio change on the photocatalysis of TiO2 nanosheet film

    International Nuclear Information System (INIS)

    Wang, Fangfang; Ge, Wenna; Shen, Tong; Ye, Bangjiao; Fu, Zhengping; Lu, Yalin


    Highlights: • The defect behaviors of TiO 2 nanosheet array films were studied by positron annihilation spectroscopy. • Different bulk/surface defect ratios were realized by annealing at different temperature. • It was concluded that bulk defects are mainly Ti 3+ vacancy defects. • The separation efficiency of photogenerated electrons and holes could be significantly improved by optimizing the bulk/surface defects ratio. - Abstract: The photocatalysis behavior of TiO 2 nanosheet array films was studied, in which the ratio of bulk/surface defects were adjusted by annealing at different temperature. Combining positron annihilation spectroscopy, EPR and XPS, we concluded that the bulk defects belonged to Ti 3+ related vacancy defects. The results show that the separation efficiency of photogenerated electrons and holes could be significantly improved by optimizing the bulk/surface defects ratio of TiO 2 nanosheet films, and in turn enhancing the photocatalysis behaviors.

  8. 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


    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

  9. A Semi-Analytical Extraction Method for Interface and Bulk Density of States in Metal Oxide Thin-Film Transistors. (United States)

    Chen, Weifeng; Wu, Weijing; Zhou, Lei; Xu, Miao; Wang, Lei; Ning, Honglong; Peng, Junbiao


    A semi-analytical extraction method of interface and bulk density of states (DOS) is proposed by using the low-frequency capacitance-voltage characteristics and current-voltage characteristics of indium zinc oxide thin-film transistors (IZO TFTs). In this work, an exponential potential distribution along the depth direction of the active layer is assumed and confirmed by numerical solution of Poisson's equation followed by device simulation. The interface DOS is obtained as a superposition of constant deep states and exponential tail states. Moreover, it is shown that the bulk DOS may be represented by the superposition of exponential deep states and exponential tail states. The extracted values of bulk DOS and interface DOS are further verified by comparing the measured transfer and output characteristics of IZO TFTs with the simulation results by a 2D device simulator ATLAS (Silvaco). As a result, the proposed extraction method may be useful for diagnosing and characterising metal oxide TFTs since it is fast to extract interface and bulk density of states (DOS) simultaneously.

  10. A Semi-Analytical Extraction Method for Interface and Bulk Density of States in Metal Oxide Thin-Film Transistors

    Directory of Open Access Journals (Sweden)

    Weifeng Chen


    Full Text Available A semi-analytical extraction method of interface and bulk density of states (DOS is proposed by using the low-frequency capacitance–voltage characteristics and current–voltage characteristics of indium zinc oxide thin-film transistors (IZO TFTs. In this work, an exponential potential distribution along the depth direction of the active layer is assumed and confirmed by numerical solution of Poisson’s equation followed by device simulation. The interface DOS is obtained as a superposition of constant deep states and exponential tail states. Moreover, it is shown that the bulk DOS may be represented by the superposition of exponential deep states and exponential tail states. The extracted values of bulk DOS and interface DOS are further verified by comparing the measured transfer and output characteristics of IZO TFTs with the simulation results by a 2D device simulator ATLAS (Silvaco. As a result, the proposed extraction method may be useful for diagnosing and characterising metal oxide TFTs since it is fast to extract interface and bulk density of states (DOS simultaneously.

  11. Solvent Composition Directing Click-Functionalization at the Surface or in the Bulk of Azide-Modified PEDOT

    DEFF Research Database (Denmark)

    Lind, Johan Ulrik; Hansen, Thomas Steen; Daugaard, Anders Egede


    Thin films of the conducting polymer poly(3,4-(1-azidomethylethylene)dioxythiophene) tosylate (PEDOT−N3) can be functionalized by reaction with alkynated reagents in aqueous solutions. Reaction in pure water resulted in surface specific modification of PEDOT−N3 films, whereas both surface and bulk...... reaction was achieved in solvent mixtures of water and DMSO. These reaction patterns were confirmed by a combination of AFM and XPS measurements on the front- and back-side of the film. The phenomenon is attributed to a strong dependence of the swelling of PEDOT−N3 on the solvent mixture used. Liquid AFM...... studies showed increasing film thickness with increasing DMSO content, with the measured thickness in pure DMSO being >250% of the thickness in pure water. A similar, but less pronounced, behavior was observed for unmodified poly(3,4-ethylenedioxythiophene) tosylate (PEDOT). High-density grafting...

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

    DEFF Research Database (Denmark)

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


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

  13. Surface and Bulk Electronic Structure and Chemisorption Properties of Titanium and Vanadium Oxides (United States)

    Smith, Kevin Eugene

    The unusual electronic properties of Ti _2O_3 and V _2O_3, in particular the metal-insulator transitions which they undergo, have produced widespread interest in the physics of these materials, while the use of titanium and vanadium oxides as catalysts and catalyst supports makes a detailed understanding of their surface properties of great importance. The electronic structure and gas adsorption properties of single crystal titanium and vanadium oxides have been studied here using ultraviolet and x-ray photoemission spectroscopy, synchrotron radiation, Auger electron spectroscopy and low energy electron diffraction. Spatially anisotropic resonant photoemission from 3d states in Ti_2O_3 and V_2O_3 was observed and shown to originate from localised molecular orbitals. This contrasts with an energy analysis of the photoemission data which revealed dispersing, delocalised d-bands in both oxides. A large resonance was observed in the O 2p emission at the cation 3p to 3d absorption edge in Ti_2O _3 which is inconsistent with hybridisation, indicating the possible existence of inter-atomic resonances. The first detailed photoemission observation of metal-insulator transitions in Cr-doped V_2O _3 is reported; large changes in the density of states at the Fermi level are seen at these transitions. The surface electronic structure of single crystal TiO_2, Ti_2O _3 and V_2O _3 was found to be indistinguishable from that of the bulk. The interaction of SO_2 with these oxides was extensively studied since sulfur is a notorious catalyst poison. SO_2 reacts vigorously with the titanium oxides, dissociating in the presence of Ti^{3+} cations to form TiO_2 and TiS _2; in their absence no reaction occurs. Surprisingly, SO_2 reacts very weakly with V _2O_3, adsorbing in both dissociated and molecular form. Additionally, only a weak reaction of H_2S and TiO _2 was found. The electronic structure of these oxides is shown to be extremely complex, displaying both localised and

  14. Standard Test Method for Water Absorption, Bulk Density, Apparent Porosity, and Apparent Specific Gravity of Fired Whiteware Products

    CERN Document Server

    American Society for Testing and Materials. Philadelphia


    1.1 This test method covers procedures for determining water absorption, bulk density, apparent porosity, and apparent specific gravity of fired unglazed whiteware products. 1.2 This standard may involve hazardous materials, operations, and equipment. This standard does not purport to address all of the safety problems associated with its use. It is the responsibility of the user of this standard to establish appropriate safety and health practices and determine the applicability of regulatory limitations prior to use.

  15. Viscous surface flow induced on Ti-based bulk metallic glass by heavy ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Kun [Key Laboratory of Microgravity (National Microgravity Laboratory), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190 (China); Hu, Zheng [Key Laboratory of Microgravity (National Microgravity Laboratory), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190 (China); Science and Technology on Vehicle Transmission Laboratory, China North Vehicle Research Institute, Beijing 100072 (China); Li, Fengjiang [Key Laboratory of Microgravity (National Microgravity Laboratory), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190 (China); Wei, Bingchen, E-mail: [Key Laboratory of Microgravity (National Microgravity Laboratory), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190 (China)


    Highlights: • Obvious smoothing and roughening phases on the Ti-based MG surface resulted, which correspond respectively to the normal and off-normal incidence angles. • Atomic force microscopy confirms two types of periodic ripples distributed evenly over the rough surface. • The irradiation-induced viscosity of MG is about 4×10{sup 12} Pa·s, which accords with the theoretical prediction for metallic glasses close to glass transition temperature. • Surface-confined viscous flow plays a dominant quantitative role, which is due to radiation-induced softening of the low-viscosity surface layer. - Abstract: Ti-based bulk metallic glass was irradiated by a 20 MeV Cl{sup 4+} ion beam under liquid-nitrogen cooling, which produced remarkable surface smoothing and roughening that respectively correspond to normal and off-normal incidence angles of irradiation. Atomic force microscopy confirms two types of periodic ripples distributed evenly over the rough glass surface. In terms of mechanism, irradiation-induced viscosity agrees with the theoretical prediction for metallic glasses near glass transition temperature. Here, a model is introduced, based on relaxation of confined viscous flow with a thin liquid-like layer, that explains both surface smoothing and ripple formation. This study demonstrates that bulk metallic glass has high morphological instability and low viscosity under ion irradiation, which assets can pave new paths for metallic glass applications.

  16. Glass Formation, Chemical Properties and Surface Analysis of Cu-Based Bulk Metallic Glasses

    Directory of Open Access Journals (Sweden)

    Akihisa Inoue


    Full Text Available This paper reviews the influence of alloying elements Mo, Nb, Ta and Ni on glass formation and corrosion resistance of Cu-based bulk metallic glasses (BMGs. In order to obtain basic knowledge for application to the industry, corrosion resistance of the Cu–Hf–Ti–(Mo, Nb, Ta, Ni and Cu–Zr–Ag–Al–(Nb bulk glassy alloy systems in various solutions are reported in this work. Moreover, X-ray photoelectron spectroscopy (XPS analysis is performed to clarify the surface-related chemical characteristics of the alloy before and after immersion in the solutions; this has lead to a better understanding of the correlation between the surface composition and the corrosion resistance.

  17. Surface and bulk modified high capacity layered oxide cathodes with low irreversible capacity loss (United States)

    Manthiram, Arumugam (Inventor); Wu, Yan (Inventor)


    The present invention includes compositions, surface and bulk modifications, and methods of making of (1-x)Li[Li.sub.1/3Mn.sub.2/3]O.sub.2.xLi[Mn.sub.0.5-yNi.sub.0.5-yCo.sub.2- y]O.sub.2 cathode materials having an O3 crystal structure with a x value between 0 and 1 and y value between 0 and 0.5, reducing the irreversible capacity loss in the first cycle by surface modification with oxides and bulk modification with cationic and anionic substitutions, and increasing the reversible capacity to close to the theoretical value of insertion/extraction of one lithium per transition metal ion (250-300 mAh/g).

  18. Surface critical magnetic field Hc3(T) of a bulk superconductor MgB2 ...

    Indian Academy of Sciences (India)

    Abstract. Two-band Ginzburg–Landau (TB G–L) equations for a bulk MgB2 were solved analyti- cally to determine the temperature dependence of surface critical magnetic field Hc3(T). It is shown that Hc3(T) has the same temperature dependence with Hc2(T), similar to the case of a single-band superconductor, Hc3(T) ...

  19. Discerning the Location and Nature of Coke Deposition from Surface to Bulk of Spent Zeolite Catalysts


    Devaraj, Arun; Vijayakumar, Murugesan; Bao, Jie; Guo, Mond F.; Derewinski, Miroslaw A.; Xu, Zhijie; Gray, Michel J.; Prodinger, Sebastian; Ramasamy, Karthikeyan K.


    The formation of carbonaceous deposits (coke) in zeolite pores during catalysis leads to temporary deactivation of catalyst, necessitating regeneration steps, affecting throughput, and resulting in partial permanent loss of catalytic efficiency. Yet, even to date, the coke molecule distribution is quite challenging to study with high spatial resolution from surface to bulk of the catalyst particles at a single particle level. To address this challenge we investigated the coke molecules in HZS...

  20. Superconducting topological surface states in the noncentrosymmetric bulk superconductor PbTaSe2. (United States)

    Guan, Syu-You; Chen, Peng-Jen; Chu, Ming-Wen; Sankar, Raman; Chou, Fangcheng; Jeng, Horng-Tay; Chang, Chia-Seng; Chuang, Tien-Ming


    The search for topological superconductors (TSCs) is one of the most urgent contemporary problems in condensed matter systems. TSCs are characterized by a full superconducting gap in the bulk and topologically protected gapless surface (or edge) states. Within each vortex core of TSCs, there exists the zero-energy Majorana bound states, which are predicted to exhibit non-Abelian statistics and to form the basis of the fault-tolerant quantum computation. To date, no stoichiometric bulk material exhibits the required topological surface states (TSSs) at the Fermi level ( E F ) combined with fully gapped bulk superconductivity. We report atomic-scale visualization of the TSSs of the noncentrosymmetric fully gapped superconductor PbTaSe 2 . Using quasi-particle scattering interference imaging, we find two TSSs with a Dirac point at E ≅ 1.0 eV, of which the inner TSS and the partial outer TSS cross E F , on the Pb-terminated surface of this fully gapped superconductor. This discovery reveals PbTaSe 2 as a promising candidate for TSC.

  1. Interplay between surface and bulk states in the Topological Kondo Insulator SmB6 (United States)

    Biswas, Sangram; Hatnean, Monica Ciomaga; Balakrishnan, Geetha; Bid, Aveek

    Kondo insulator SmB6 is predicted to have topologically protected conducting surface states(TSS). We have studied electrical transport through surface states(SS) at ultra-low temperatures in single crystals of SmB6 using local-nonlocal transport scheme and found a large nonlocal signal at temperatures lower than bulk Kondo gap scale. Using resistance fluctuation spectroscopy, we probed the local and nonlocal transport channels and showed that at low temperatures, transport in this system takes place only through SS. The measured noise in this temperature range arises due to Universal Conductance Fluctuations whose statistics was found to be consistent with theoretical predictions for that of 2D systems in the Symplectic symmetry class. We studied the temperature dependence of noise and found that, unlike the topological insulators of the dichalcogenide family, the noise in surface and bulk conduction channels in SmB6 are uncorrelated - at sufficiently low temperatures, the bulk has no discernible contribution to electrical transport in SmB6 making it an ideal platform for probing the physics of TSS. Nanomission, Department of Science & Technology (DST) and Indian Institute of Scienc and EPSRC, UK, Grant EP/L014963/1.

  2. Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis. (United States)

    Wilde, Markus; Ohno, Satoshi; Ogura, Shohei; Fukutani, Katsuyuki; Matsuzaki, Hiroyuki


    Nuclear reaction analysis (NRA) via the resonant (1)H((15)N,αγ)(12)C reaction is a highly effective method of depth profiling that quantitatively and non-destructively reveals the hydrogen density distribution at surfaces, at interfaces, and in the volume of solid materials with high depth resolution. The technique applies a (15)N ion beam of 6.385 MeV provided by an electrostatic accelerator and specifically detects the (1)H isotope in depths up to about 2 μm from the target surface. Surface H coverages are measured with a sensitivity in the order of ~10(13) cm(-2) (~1% of a typical atomic monolayer density) and H volume concentrations with a detection limit of ~10(18) cm(-3) (~100 at. ppm). The near-surface depth resolution is 2-5 nm for surface-normal (15)N ion incidence onto the target and can be enhanced to values below 1 nm for very flat targets by adopting a surface-grazing incidence geometry. The method is versatile and readily applied to any high vacuum compatible homogeneous material with a smooth surface (no pores). Electrically conductive targets usually tolerate the ion beam irradiation with negligible degradation. Hydrogen quantitation and correct depth analysis require knowledge of the elementary composition (besides hydrogen) and mass density of the target material. Especially in combination with ultra-high vacuum methods for in-situ target preparation and characterization, (1)H((15)N,αγ)(12)C NRA is ideally suited for hydrogen analysis at atomically controlled surfaces and nanostructured interfaces. We exemplarily demonstrate here the application of (15)N NRA at the MALT Tandem accelerator facility of the University of Tokyo to (1) quantitatively measure the surface coverage and the bulk concentration of hydrogen in the near-surface region of a H2 exposed Pd(110) single crystal, and (2) to determine the depth location and layer density of hydrogen near the interfaces of thin SiO2 films on Si(100).

  3. Bulk density of an alfisol under cultivation systems in a long-term experiment evaluated with gamma ray computed tomography

    International Nuclear Information System (INIS)

    Bamberg, Adilson Luis; Silva, Thiago Rech da; Pauletto, Eloy Antonio; Pinto, Luiz Fernando Spinelli; Lima, Ana Claudia Rodrigues de; Timm, Luis Carlos


    The sustainability of irrigated rice (Oryza sativa L.) in lowland soils is based on the use of crop rotation and succession, which are essential for the control of red and black rice. The effects on the soil properties deserve studies, particularly on soil compaction. The objective of this study was to identify compacted layers in an albaqualf under different cultivation and tillage systems, by evaluating the soil bulk density (Ds) with Gamma Ray Computed Tomography (TC). The analysis was carried out in a long-term experiment, from 1985 to 2004, at an experimental station of EMBRAPA Clima Temperado, Capao do Leao, RS, Brazil, in a random block design with seven treatments, with four replications (T1 - one year rice with conventional tillage followed by two years fallow; T2 - continuous rice under conventional tillage; T4 - rice and soybean (Glycine Max L.) rotation under conventional tillage; T5 - rice, soybean and corn (Zea maize L.) rotation under conventional tillage; T6 - rice under no-tillage in the summer in succession to rye-grass (Lolium multiflorum L.) in the winter; T7 - rice under no-tillage and soybean under conventional tillage rotation; T8 - control: uncultivated soil). The Gamma Ray Computed Tomography method did not identify compacted soil layers under no tillage rice in succession to rye-grass; two fallow years in the irrigated rice production system did not prevent the formation of a compacted layer at the soil surface; and in the rice, soybean and corn rotation under conventional tillage two compacted layers were identified (0.0 to 1.5 cm and 11 to 14 cm), indicating that they may restrict the agricultural production in this cultivation system on Albaqualf soils. (author)

  4. Bulk Fermi surface of the Weyl type-II semimetallic candidate γ -MoTe2 (United States)

    Rhodes, D.; Schönemann, R.; Aryal, N.; Zhou, Q.; Zhang, Q. R.; Kampert, E.; Chiu, Y.-C.; Lai, Y.; Shimura, Y.; McCandless, G. T.; Chan, J. Y.; Paley, D. W.; Lee, J.; Finke, A. D.; Ruff, J. P. C.; Das, S.; Manousakis, E.; Balicas, L.


    The electronic structure of semimetallic transition-metal dichalcogenides, such as WTe2 and orthorhombic γ -MoTe2 , are claimed to contain pairs of Weyl points or linearly touching electron and hole pockets associated with a nontrivial Chern number. For this reason, these compounds were recently claimed to conform to a new class, deemed type-II, of Weyl semimetallic systems. A series of angle-resolved photoemission experiments (ARPES) claim a broad agreement with these predictions detecting, for example, Fermi arcs at the surface of these crystals. We synthesized single crystals of semimetallic MoTe2 through a Te flux method to validate these predictions through measurements of its bulk Fermi surface (FS) via quantum oscillatory phenomena. We find that the superconducting transition temperature of γ -MoTe2 depends on disorder as quantified by the ratio between the room- and low-temperature resistivities, suggesting the possibility of an unconventional superconducting pairing symmetry. Similarly to WTe2, the magnetoresistivity of γ -MoTe2 does not saturate at high magnetic fields and can easily surpass 106%. Remarkably, the analysis of the de Haas-van Alphen (dHvA) signal superimposed onto the magnetic torque indicates that the geometry of its FS is markedly distinct from the calculated one. The dHvA signal also reveals that the FS is affected by the Zeeman effect precluding the extraction of the Berry phase. A direct comparison between the previous ARPES studies and density-functional-theory (DFT) calculations reveals a disagreement in the position of the valence bands relative to the Fermi level ɛF. Here, we show that a shift of the DFT valence bands relative to ɛF, in order to match the ARPES observations, and of the DFT electron bands to explain some of the observed dHvA frequencies, leads to a good agreement between the calculations and the angular dependence of the FS cross-sectional areas observed experimentally. However, this relative displacement

  5. Surface and bulk behaviour of some (n-hexane + chloroalkane) mixtures

    International Nuclear Information System (INIS)

    Perez-Gregorio, V.; Montano, D.; Giner, B.; Lafuente, C.; Royo, F.M.


    Surface tensions at the temperatures of (283.15, 288.15, 293.15, 298.15, 303.15, 308.15, and 313.15) K and isothermal (vapour + liquid) equilibrium at the temperatures of (288.15, 298.15, and 308.15) K of n-hexane with 1-chlorobutane or 1-chloropentane mixtures have been measured. Surface tension measurements were carried out with a drop volume tensiometer while the (vapour + liquid) equilibrium was obtained using an all-glass dynamic recirculating type still. Several bulk thermodynamic properties of the studied mixtures have been used together with the experimental measurements to analyse the results. Furthermore, a thermodynamic study of surface formation, including interesting properties such as excess surface compositions and excess properties of surface formation, is also presented

  6. Surface and bulk behaviour of some (n-hexane + chloroalkane) mixtures

    Energy Technology Data Exchange (ETDEWEB)

    Perez-Gregorio, V.; Montano, D.; Giner, B.; Lafuente, C. [Departamento de Quimica Organica-Quimica Fisica, Facultad de Ciencias, Universidad de Zaragoza, 50009 Zaragoza (Spain); Royo, F.M. [Departamento de Quimica Organica-Quimica Fisica, Facultad de Ciencias, Universidad de Zaragoza, 50009 Zaragoza (Spain)], E-mail:


    Surface tensions at the temperatures of (283.15, 288.15, 293.15, 298.15, 303.15, 308.15, and 313.15) K and isothermal (vapour + liquid) equilibrium at the temperatures of (288.15, 298.15, and 308.15) K of n-hexane with 1-chlorobutane or 1-chloropentane mixtures have been measured. Surface tension measurements were carried out with a drop volume tensiometer while the (vapour + liquid) equilibrium was obtained using an all-glass dynamic recirculating type still. Several bulk thermodynamic properties of the studied mixtures have been used together with the experimental measurements to analyse the results. Furthermore, a thermodynamic study of surface formation, including interesting properties such as excess surface compositions and excess properties of surface formation, is also presented.

  7. Thermal Stability of Metal Nanocrystals: An Investigation of the Surface and Bulk Reconstructions of Pd Concave Icosahedra. (United States)

    Gilroy, Kyle D; Elnabawy, Ahmed O; Yang, Tung-Han; Roling, Luke T; Howe, Jane; Mavrikakis, Manos; Xia, Younan


    Despite the remarkable success in controlling the synthesis of metal nanocrystals, it still remains a grand challenge to stabilize and preserve the shapes or internal structures of metastable kinetic products. In this work, we address this issue by systematically investigating the surface and bulk reconstructions experienced by a Pd concave icosahedron when subjected to heating up to 600 °C in vacuum. We used in situ high-resolution transmission electron microscopy to identify the equilibration pathways of this far-from-equilibrium structure. We were able to capture key structural transformations occurring during the thermal annealing process, which were mechanistically rationalized by implementing self-consistent plane-wave density functional theory (DFT) calculations. Specifically, the concave icosahedron was found to evolve into a regular icosahedron via surface reconstruction in the range of 200-400 °C, and then transform into a pseudospherical crystalline structure through bulk reconstruction when further heated to 600 °C. The mechanistic understanding may lead to the development of strategies for enhancing the thermal stability of metal nanocrystals.

  8. Photocatalysis with chromium-doped TiO2: Bulk and surface doping

    KAUST Repository

    Ould-Chikh, Samy


    The photocatalytic properties of TiO2 modified by chromium are usually found to depend strongly on the preparation method. To clarify this problem, two series of chromium-doped titania with a chromium content of up to 1.56 wt % have been prepared under hydrothermal conditions: the first series (Cr:TiO2) is intended to dope the bulk of TiO2, whereas the second series (Cr/TiO2) is intended to load the surface of TiO2 with Cr. The catalytic properties have been compared in the photocatalytic oxidation of formic acid. Characterization data provides evidence that in the Cr/TiO2 catalysts chromium is located on the surface of TiO2 as amorphous CrOOH clusters. In contrast, in the Cr:TiO 2 series, chromium is mostly dissolved in the titania lattice, although a minor part is still present on the surface. Photocatalytic tests show that both series of chromium-doped titania demonstrate visible-light-driven photo-oxidation activity. Surface-doped Cr/TiO2 solids appear to be more efficient photocatalysts than the bulk-doped Cr:TiO2 counterparts. It\\'s classified! The photocatalytic properties of TiO2 modified by chromium depend strongly on the preparation method. To clarify this problem, two types of modified titania are discussed: one with CrIII doped in the bulk and one with CrOOH clusters on the TiO2 surface (see picture). Both series show visible-light-driven photo-oxidation activity. However, surface modification appears to be a more efficient strategy. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Simulation of Field Dependence of Critical Current Densities of Bulk High Tc Superconducting Materials regarding Thermally Activated Flux Motion (United States)

    Santosh, M.; Naik, S. Pavan Kumar; Koblischka, M. R.


    In the upcoming generation, bulk high temperature superconductors (HTS) will play a crucial and a promising role in numerous industrial applications ranging from Maglev trains to magnetic resonance imaging, etc. Especially, the bulk HTS as permanent magnets are suitable due to the fact that they can trap magnetic fields being several orders of magnitude higher than those of the best hard ferromagnets. The bulk HTS LREBa2Cu3O7-δ (LREBCO or LRE-123, LRE: Y, Gd, etc.,) materials could obtain very powerful compact superconducting super-magnets, which can be operated at the cheaper liquid nitrogen temperature or below due to higher critical temperatures (i.e., ∼90 K). As a result, the new advanced technology can be utilized in a more attractive manner for a variety of technological and medical applications which have the capacity to revolutionize the field. An understanding of the magnetic field dependence of the critical current density (J c(H)) is important to develop better adapted materials. To achieve this goal, a variety of Jc (H) behaviours of bulk LREBCO samples were modelled regarding thermally activated flux motion. In essence, the Jc (H) curves follows a certain criterion where an exponential model is applied. However, to fit the complete Jc (H) curve of the LRE-123 samples an unique model is necessary to explain the behavior at low and high fields. The modelling of the various superconducting materials could be understood in terms of the pinning mechanisms.

  10. Bulk and surface event identification in p-type germanium detectors (United States)

    Yang, L. T.; Li, H. B.; Wong, H. T.; Agartioglu, M.; Chen, J. H.; Jia, L. P.; Jiang, H.; Li, J.; Lin, F. K.; Lin, S. T.; Liu, S. K.; Ma, J. L.; Sevda, B.; Sharma, V.; Singh, L.; Singh, M. K.; Singh, M. K.; Soma, A. K.; Sonay, A.; Yang, S. W.; Wang, L.; Wang, Q.; Yue, Q.; Zhao, W.


    The p-type point-contact germanium detectors have been adopted for light dark matter WIMP searches and the studies of low energy neutrino physics. These detectors exhibit anomalous behavior to events located at the surface layer. The previous spectral shape method to identify these surface events from the bulk signals relies on spectral shape assumptions and the use of external calibration sources. We report an improved method in separating them by taking the ratios among different categories of in situ event samples as calibration sources. Data from CDEX-1 and TEXONO experiments are re-examined using the ratio method. Results are shown to be consistent with the spectral shape method.

  11. Bulk and surface properties of magnesium peroxide MgO2 (United States)

    Esch, Tobit R.; Bredow, Thomas


    Magnesium peroxide has been identified in Mg/air batteries as an intermediate in the oxygen reduction reaction (ORR) [1]. It is assumed that MgO2 is involved in the solid-electrolyte interphase on the cathode surface. Therefore its structure and stability play a crucial role in the performance of Mg/air batteries. In this work we present a theoretical study of the bulk and low-index surface properties of MgO2. All methods give a good account of the experimental lattice parameters for MgO2 and MgO bulk. The reaction energies, enthalpies and free energies for MgO2 formation from MgO are compared among the different DFT methods and with the local MP2 method. A pronounced dependence from the applied functional is found. At variance with a previous theoretical study but in agreement with recent experiments we find that the MgO2 formation reaction is endothermic (HSE06-D3BJ: ΔH = 51.9 kJ/mol). The stability of low-index surfaces MgO2 (001) (Es = 0.96 J/m2) and (011) (Es = 1.98 J/m2) is calculated and compared to the surface energy of MgO (001). The formation energy of neutral oxygen vacancies in the topmost layer of the MgO2 (001) surface is calculated and compared with defect formation energies for MgO (001).

  12. Developmental morphology of cover crop species exhibit contrasting behaviour to changes in soil bulk density, revealed by X-ray computed tomography. (United States)

    Burr-Hersey, Jasmine E; Mooney, Sacha J; Bengough, A Glyn; Mairhofer, Stefan; Ritz, Karl


    Plant roots growing through soil typically encounter considerable structural heterogeneity, and local variations in soil dry bulk density. The way the in situ architecture of root systems of different species respond to such heterogeneity is poorly understood due to challenges in visualising roots growing in soil. The objective of this study was to visualise and quantify the impact of abrupt changes in soil bulk density on the roots of three cover crop species with contrasting inherent root morphologies, viz. tillage radish (Raphanus sativus), vetch (Vicia sativa) and black oat (Avena strigosa). The species were grown in soil columns containing a two-layer compaction treatment featuring a 1.2 g cm-3 (uncompacted) zone overlaying a 1.4 g cm-3 (compacted) zone. Three-dimensional visualisations of the root architecture were generated via X-ray computed tomography, and an automated root-segmentation imaging algorithm. Three classes of behaviour were manifest as a result of roots encountering the compacted interface, directly related to the species. For radish, there was switch from a single tap-root to multiple perpendicular roots which penetrated the compacted zone, whilst for vetch primary roots were diverted more horizontally with limited lateral growth at less acute angles. Black oat roots penetrated the compacted zone with no apparent deviation. Smaller root volume, surface area and lateral growth were consistently observed in the compacted zone in comparison to the uncompacted zone across all species. The rapid transition in soil bulk density had a large effect on root morphology that differed greatly between species, with major implications for how these cover crops will modify and interact with soil structure.

  13. Developmental morphology of cover crop species exhibit contrasting behaviour to changes in soil bulk density, revealed by X-ray computed tomography.

    Directory of Open Access Journals (Sweden)

    Jasmine E Burr-Hersey

    Full Text Available Plant roots growing through soil typically encounter considerable structural heterogeneity, and local variations in soil dry bulk density. The way the in situ architecture of root systems of different species respond to such heterogeneity is poorly understood due to challenges in visualising roots growing in soil. The objective of this study was to visualise and quantify the impact of abrupt changes in soil bulk density on the roots of three cover crop species with contrasting inherent root morphologies, viz. tillage radish (Raphanus sativus, vetch (Vicia sativa and black oat (Avena strigosa. The species were grown in soil columns containing a two-layer compaction treatment featuring a 1.2 g cm-3 (uncompacted zone overlaying a 1.4 g cm-3 (compacted zone. Three-dimensional visualisations of the root architecture were generated via X-ray computed tomography, and an automated root-segmentation imaging algorithm. Three classes of behaviour were manifest as a result of roots encountering the compacted interface, directly related to the species. For radish, there was switch from a single tap-root to multiple perpendicular roots which penetrated the compacted zone, whilst for vetch primary roots were diverted more horizontally with limited lateral growth at less acute angles. Black oat roots penetrated the compacted zone with no apparent deviation. Smaller root volume, surface area and lateral growth were consistently observed in the compacted zone in comparison to the uncompacted zone across all species. The rapid transition in soil bulk density had a large effect on root morphology that differed greatly between species, with major implications for how these cover crops will modify and interact with soil structure.

  14. Degradation Potential of Bulk Versus Incrementally Applied and Indirect Composites: Color, Microhardness, and Surface Deterioration. (United States)

    El Gezawi, M; Kaisarly, D; Al-Saleh, H; ArRejaie, A; Al-Harbi, F; Kunzelmann, K H

    This study investigated the color stability and microhardness of five composites exposed to four beverages with different pH values. Composite discs were produced (n=10); Filtek Z250 (3M ESPE) and Filtek P90 (3M ESPE) were applied in two layers (2 mm, 20 seconds), and Tetric N-Ceram Bulk Fill (TetricBF, Ivoclar Vivadent) and SonicFill (Kerr) were applied in bulk (4 mm) and then light cured (40 seconds, Ortholux-LED, 1600 mW/cm 2 ). Indirect composite Sinfony (3M ESPE) was applied in two layers (2 mm) and cured (Visio system, 3M ESPE). The specimens were polished and tested for color stability; ΔE was calculated using spectrophotometer readings. Vickers microhardness (50 g, dwell time=45 seconds) was assessed on the top and bottom surfaces at baseline, 40 days of storage, subsequent repolishing, and 60 days of immersion in distilled water (pH=7.0), Coca-Cola (pH=2.3), orange juice (pH=3.75), or anise (pH=8.5) using scanning electron microscopy (SEM). The materials had similar ΔE values (40 days, p>0.05), but TetricBF had a significantly greater ΔE than P90 or SF (40 days). The ΔE was less for P90 and TetricBF than for Z250, SonicFill, and Sinfony (60 days). Repolishing and further immersion significantly affected the ΔE (pBulk-fill composites differ regarding color-stability and top-to-bottom microhardness changes compared with those of other composites. P90 showed better surface degradation resistance. In conclusion, bulk-fill composites are not promising alternatives to incremental and indirect composites regarding biodegradation.

  15. Evidence of a Transition Layer between the Free Surface and the Bulk

    KAUST Repository

    Ogieglo, Wojciech


    The free surface, a very thin layer at the interface between polymer and air, is considered the main source of the perturbations in the properties of ultrathin polymer films, i.e., nanoconfinement effects. The structural relaxation of such a layer is decoupled from the molecular dynamics of the bulk. The free surface is, in fact, able to stay liquid even below the temperature where the polymer resides in the glassy state. Importantly, this surface layer is expected to have a very sharp interface with the underlying bulk. Here, by analyzing the penetration of n-hexane into polystyrene films, we report on the existence of a transition region, not observed by previous investigations, extending for 12 nm below the free surface. The presence of such a layer permits reconciling the behavior of interfacial layers with current models and has profound implications on the performance of ultrathin membranes. We show that the expected increase in the flux of the permeating species is actually overruled by nanoconfinement.

  16. Electronic and structural properties of TiB2: Bulk, surface, and nanoscale effects

    International Nuclear Information System (INIS)

    Volonakis, George; Tsetseris, Leonidas; Logothetidis, Stergios


    Titanium diboride (TiB 2 ), is a widely used hard material that comprises graphene-like layers of B and intercalated Ti atoms. Here we report the results of extensive first-principles calculations on key properties of bulk TiB 2 , TiB 2 surfaces, and TiB 2 nanocrystals (NCs). The computational approach is first validated based on the agreement between calculated structural and electronic properties of bulk TiB 2 and available experimental and theoretical data. We then obtain the formation energies for several surface cuts and use these values to construct TiB 2 NCs based on the Wulff theorem. Finally, we demonstrate by studying the adsorption of small molecules that hydrogen and oxygen adatoms can be attached through strongly exothermic chemisorption reactions on TiB 2 surfaces. Likewise, water molecules bind on various TiB 2 surfaces and NC facets, with an energetic preference for the latter. The results are relevant to applications that depend on reactivity-related TiB 2 properties, for example resistance to corrosion and interactions with water-based solutions.


    African Journals Online (AJOL)


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

  18. Optimisation of coal blend and bulk density for coke ovens by vibrocompacting technique non-recovery ovens

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, P.P.; Vinoo, D.S.; Yadav, U.S.; Ghosh, S.; Lal, J.P.N. [J.S.W. Steel Ltd, Bellary (India)


    The quality of coke produced in a coke oven depends on the coal blend characteristics and carbonisation conditions. Scarcity of good quality coking coal made it necessary to look for techniques capable of producing superior coke from inferior coals. Precarbonisation techniques improve the bulk density of the coal charge and produce good quality coke from inferior coals. The stamp charging technique, the most effective among them requires finer crushing of coal and higher moisture as binder, both requiring additional energy. JSW Steel has adopted vibrocompaction along with non-recovery ovens for its 1.2 Mtpa coke production. This is a highly ecofriendly coke making process producing excellent quality coke from inferior coals. It increases the bulk density of cake, similar to stamp charging, using compaction in place of stamping. A cake density of 1.10 t m{sup -3} has been achieved using the vibrocompacting technique with optimum moisture and crushing fineness. Coal blend containing up to 35% soft coal and coking coal, having 32% volatile matter have been successfully used to produce a coke with coke strength after reaction >65%, coke reactivity index <25% and M10 <6%. The paper discusses the experience of operating vibrocompaction non-recovery coke ovens.

  19. Versatile Density Functionals for Computational Surface Science

    DEFF Research Database (Denmark)

    Wellendorff, Jess

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

  20. Effects of Soil Bulk Density on Gas Transport Parameters and Pore-Network Properties across a Sandy Field Site

    DEFF Research Database (Denmark)

    Masis Melendez, Federico; de Jonge, Lis Wollesen; Chamindu, T K K Deepagoda


    investigated. Interactions with soil organic matter, sand and clay fractions were also examined. Six parameters including Campbell b, the air entry pressure, the diffusive and convective percolation thresholds, and the diffusivity- and air permeability-based pore connectivity indices were determined......The gas diffusion coefficient, air permeability, and their interrelations with air-filled porosity are crucial for characterization of diffusive and convective transport of gases in soils. Variations in soil bulk density can affect water retention, air-filled pore space, pore tortuosity...

  1. Surface Crystallization in Mg-Based Bulk Metallic Glass during Copper Mold Casting

    Directory of Open Access Journals (Sweden)

    Xin Wang


    Full Text Available The localized crystallization of Mg54Cu28Ag7Y11 bulk metallic glass (BMG in the injection casting process using a copper mold was investigated. It has been found that several crystalline phases were formed close to the as-cast surface but did not exist in the internal part of the BMG plate. It is abnormal that the as-cast surface is partially crystallized with higher cooling rate than that of inside. Overheating of the melt and nucleation induced by the surface of copper mold play key roles in the abnormal crystallization. It is suggested that the function of copper mold to trigger heterogeneous nucleation cannot be totally ignored, although it provides the high cooling rate for the glass formation during casting.

  2. Surface and bulk composition of YBa 2Cu 3O 6+x compounds studied by XPS (United States)

    Andersson, S. Lars T.; Otamiri, Jonathan C.


    YBa 2Cu 3O 6+ x compounds prepared by a formic acid route where characterized by XPS. The samples were investigated both after scraping in air and in vacuum to reveal the surface composition after partial degradation during short time air exposure and to gather data on the pure bulk state. The surface layer is characterized by the XPS data of O 1s = 530.8-531.5 eV, Y3d 5/2 = 157.5 eV, Ba3d 5/2 = 779.9 eV , Ba4d 5/2 = 89.4 eV and Cu2p 3/2 = 934.4 eV with a strong satellite structure at 942.5 eV. The data indicate the presence of barium hydroxide and carbonate, copper(II) oxide, the green phase and some yttrium compound. The bulk state is characterized by XPS data of O 1 s = 528.8 eV, Y3d 5/2 = 156.2 eV , Ba3d 5/2 = 778.6 eV , Ba4d 5/2 = 88.3 eV and Cu2p 3/2 = 932.6 eV without a satellite and a similar copper state as for the surface layer. There exist single states of yttrium and barium in the bulk, both copper(I) and copper(II) valence states and for oxygen possibly several components closely spaced accounting for the structurally different oxide ions.

  3. Experimental study on the surface characteristics of Pd-based bulk metallic glass

    International Nuclear Information System (INIS)

    Zhang, Xiang; Sun, Bingli; Zhao, Na; Li, Qian; Hou, Jianhua; Feng, Weina


    Highlights: • Wetting behavior of four polymer melts on Pd-based bulk metallic glass was investigated. • From results, in general, the contact angle of polymer on Pd-based BMG decreases with temperature increasing. • We find a critical temperature for each polymer, above this temperature, contact angle on Pd-based BMG does not decrease with temperature increasing. • Surface free energy of Pd-based BMG was estimated by Owens–Wendt method. - Abstract: The metallic glass has many unique and desirable physical and chemical characteristics for their long-range disordered atomic structure, among them the interfacial properties of the metallic glasses are crucial for their applications and manufacturing. In this work, the contact wetting angles between the polymer melts and Pd 40 Cu 30 Ni 10 P 20 bulk metallic glass (Pd-BMG) with four kinds of roughness were analyzed. Experiments show the order of four polymers wettability on Pd-BMG was PP > HDPE > COC > PC. The surface free energy of Pd-BMG was estimated by Owens–Wendt method using the contact angles of three testing liquids. Neumann method was also used to further evidence the surface free energy of Pd-BMG comparing with PTFE, mold steels NAK80 and LKM2343ESR. The results provide theoretical and technical supports for the fabrication of metallic glass micro mold and the parameter optimization of polymer micro injection molding

  4. Temperature-dependent electronic decay profiles in CZT: probe of bulk and surface properties (United States)

    Kessick, Royal; Maupin, Hugh; Tepper, Gary C.; Szeles, Csaba


    The electronic performance of CZT-based gamma radiation spectrometers is governed by a synergism of bulk and surface properties. Compensation is used to increase the bulk resistivity of Cd1-xZnxTe (x~0.1), but the same electronic states that are introduced to increase the material resistivity can also trap charge and reduce the carrier lifetime. Electrical and mechanical surface defects introduced during or subsequent to crystal harvesting are also known to interfere with device performance. Using a contactless, pulsed laser microwave cavity perturbation technique, electronic decay profiles were studied in high pressure Bridgman CZT as a function of temperature. The electronic decay profile was found to depend very strongly on temperature and was modeled using a function consisting of two exponential terms with temperature-dependent amplitudes and time constants. The model was used to relate the observed temperature dependent decay kinetics in CZT to specific trap energies. It was found that, at low temperatures, the electronic decay process is dominated by a deep trap with an energy of approximately 0.69 +/- 0.1 eV from the band edge. As the temperature is increased, the charge trapping becomes dominated by a second trap with an energy of approximately 0.60 +/- 0.1 eV from the band edge. Surface damage introduces additional charge traps that significantly alter the decay kinetics particularly at low temperatures.

  5. Biofilm Surface Density Determines Biocide Effectiveness

    Directory of Open Access Journals (Sweden)

    Sara Bas


    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.

  6. Mechanically durable underwater superoleophobic surfaces based on hydrophilic bulk metals for oil/water separation (United States)

    Yu, Huadong; Lian, Zhongxu; Xu, Jinkai; Wan, Yanling; Wang, Zuobin; Li, Yiquan; Yu, Zhanjiang; Weng, Zhankun


    Despite the success of previous methods for fabricating underwater superoleophobic surfaces, most of the surfaces based on soft materials are prone to collapse and deformation due to their mechanically fragile nature, and they fail to perform their designed functions after the surface materials are damaged in water. In this work, the nanosecond laser-induced oxide coatings on hydrophilic bulk metals are reported which overcomes the limitation and shows the robust underwater superoleophobicity to a mechanical challenge encountered by surfaces deployed in water environment. The results show that the surface materials have the advantage that the underwater superoleophobicity is still preserved after the surfaces are scratched by knife or sandpaper and even completely destroyed because of the hydrophilic property of damaged materials in water. It is important that the results provide a guide for the design of durable underwater superoleophobic surfaces, and the development of superoleophobic materials in many potential applications such as the oil-repellent and the oil/water separation. Additionally, the nanosecond laser technology is simple, cost-effective and suitable for the large-area and mass fabrication of mechanically durable underwater superoleophobic metal materials.

  7. On-surface covalent linking of organic building blocks on a bulk insulator. (United States)

    Kittelmann, Markus; Rahe, Philipp; Nimmrich, Markus; Hauke, Christopher M; Gourdon, André; Kühnle, Angelika


    On-surface synthesis in ultrahigh vacuum provides a promising strategy for creating thermally and chemically stable molecular structures at surfaces. The two-dimensional confinement of the educts, the possibility of working at higher (or lower) temperatures in the absence of solvent, and the templating effect of the surface bear the potential of preparing compounds that cannot be obtained in solution. Moreover, covalently linked conjugated molecules allow for efficient electron transport and are, thus, particularly interesting for future molecular electronics applications. When having these applications in mind, electrically insulating substrates are mandatory to provide sufficient decoupling of the molecular structure from the substrate surface. So far, however, on-surface synthesis has been achieved only on metallic substrates. Here we demonstrate the covalent linking of organic molecules on a bulk insulator, namely, calcite. We deliberately employ the strong electrostatic interaction between the carboxylate groups of halide-substituted benzoic acids and the surface calcium cations to prevent molecular desorption and to reach homolytic cleavage temperatures. This allows for the formation of aryl radicals and intermolecular coupling. By varying the number and position of the halide substitution, we rationally design the resulting structures, revealing straight lines, zigzag structures, and dimers, thus providing clear evidence for the covalent linking. Our results constitute an important step toward exploiting on-surface synthesis for molecular electronics and optics applications, which require electrically insulating rather than metallic supporting substrates.

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

    NARCIS (Netherlands)

    Briggs, FH


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

  9. Estimating canopy bulk density and canopy base height for conifer stands in the interior Western United States using the Forest Vegetation Simulator Fire and Fuels Extension. (United States)

    Seth Ex; Frederick Smith; Tara Keyser; Stephanie Rebain


    The Forest Vegetation Simulator Fire and Fuels Extension (FFE-FVS) is often used to estimate canopy bulk density (CBD) and canopy base height (CBH), which are key indicators of crown fire hazard for conifer stands in the Western United States. Estimated CBD from FFE-FVS is calculated as the maximum 4 m running mean bulk density of predefined 0.3 m thick canopy layers (...

  10. X-Ray photoelectron spectroscopy and diffractometry of MnOx catalysts: surface to bulk composition relationships

    International Nuclear Information System (INIS)

    Zaki, M.I.; Kappenstein, C.


    Surface and bulk analyses of variously-composed, synthetic MnO x catalysts were carried out by means of X-ray photoelectron spectroscopy (XPS) and diffractometry (XRD), respectively. The data obtained were processed for a comprehensive assessment of bulk and surface compositions, surface oxidation state, and crystalline size. The XPS data processing revealed that a credible assessment of the surface composition (MnO x (OH) y (OH 2 ) z necessitates: (i) the implementation of experimental sensitivity factors determined on a local reference surface maintaining a close chemical similarity to the test materials, and (ii) the fine evaluation of contributions of various oxygen-containing surface species to the O 1s electron emission. The most prominent result of the present investigation is that the exposure of the bulk composition at the surface is quite proportioned. Such a surface to bulk intimacy is thought to enable genesizing the surface composition appropriate for certain catalytic and selectivity, via a possible control over the bulk formation events. (orig.)


    Directory of Open Access Journals (Sweden)

    Zlatko Korunić


    Full Text Available We examined insecticide effectiveness of three different inert dusts: disodium octaborate tetrahydrate (DOT and diatomaceous earth (DE Celatom® Mn 51 applied as powder and suspension, and silica gel Sipernat® 50 S applied as powder against Sitophilus oryzae (L. and their reduction of grain bulk density. Sipernat® 50 S was the most effective dust with a very fast initial effectiveness. DE and DOT generated similar effectiveness against S. oryzae. DOT generated low initial effectiveness but after prolonged exposure time of 8 and especially after 21 days, the mortality was very high (100%, similar to the effectiveness of DE. The similar order of dusts was obtained in the reduction of wheat bulk density. Applied at dose of 200 and 500 ppm, the lowest bulk density difference in regard to bulk density of untreated wheat had DOT (-1.1 and -1.9 kg hl-1, respectively, followed by Celatom® Mn 51 (-3.5 and -4.3 kg hl-1, respectively and Sipernat® 50 S (-5.2 and -5.5 kg hl-1, respectively. Due to the effect on wheat bulk density DOT belongs to the group with the least negative effect on bulk density and therefore, it is a promising dust to control stored grain insect pests.

  12. Bulk Densities of Binary Asteroids from the Warm Spitzer NEO Survey

    NARCIS (Netherlands)

    Kistler, John; Trilling, D. E.; Mueller, M.; Hora, J. L.; Harris, A. W.; Bhattacharya, B.; Bottke, W. F.; Chesley, S.; Emery, J. P.; Fazo, G.; Mainzer, A.; Penprase, B.; Smith, H. A.; Spahr, T. B.; Stansberry, J. A.; Thomas, C. A.


    The Warm Spitzer NEO survey, ExploreNEOs, will observe approximately 700 Near Earth Asteroids. Several of these objects are known to be binary asteroid systems. Binary systems are interesting due to the unique opportunity they present for determining the masses and densities of their constituent

  13. Discerning the Location and Nature of Coke Deposition from Surface to Bulk of Spent Zeolite Catalysts (United States)

    Devaraj, Arun; Vijayakumar, Murugesan; Bao, Jie; Guo, Mond F.; Derewinski, Miroslaw A.; Xu, Zhijie; Gray, Michel J.; Prodinger, Sebastian; Ramasamy, Karthikeyan K.


    The formation of carbonaceous deposits (coke) in zeolite pores during catalysis leads to temporary deactivation of catalyst, necessitating regeneration steps, affecting throughput, and resulting in partial permanent loss of catalytic efficiency. Yet, even to date, the coke molecule distribution is quite challenging to study with high spatial resolution from surface to bulk of the catalyst particles at a single particle level. To address this challenge we investigated the coke molecules in HZSM-5 catalyst after ethanol conversion treatment by a combination of C K-edge X-ray absorption spectroscopy (XAS), 13C Cross polarization-magic angle spinning nuclear magnetic resonance (CP-MAS NMR) spectroscopy, and atom probe tomography (APT). XAS and NMR highlighted the aromatic character of coke molecules. APT permitted the imaging of the spatial distribution of hydrocarbon molecules located within the pores of spent HZSM-5 catalyst from surface to bulk at a single particle level. 27Al NMR results and APT results indicated association of coke molecules with Al enriched regions within the spent HZSM-5 catalyst particles. The experimental results were additionally validated by a level-set-based APT field evaporation model. These results provide a new approach to investigate catalytic deactivation due to hydrocarbon coking or poisoning of zeolites at an unprecedented spatial resolution.

  14. Silicon surface barrier detectors used for liquid hydrogen density measurement (United States)

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


    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.

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

    Indian Academy of Sciences (India)


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

  16. Theoretical investigation of bulk ordering and surface segregation in Ag-Pd and other isoelectornic alloys (United States)

    Ruban, A. V.; Simak, S. I.; Korzhavyi, P. A.; Johansson, B.


    Bulk ordering in Ag-Pd and other isoelectronic alloys is investigated theoretically by a number of first-principles techniques. The electronic structure and total energy have been calculated by the Green’s function Korringa-Kohn-Rostocker and full-potential plane wave methods. The effective cluster interactions of the Ising-type Hamiltonian have been obtained by the screened generalized perturbation method. They reveal a complex concentration-dependent ordering behavior in these alloys due to band filling and Fermi surface effects. In particular we show that long-period superstructures are gradually stabilized by a great number of relatively weak long-range effective pair- and three-site interactions, which can be seen as “collective” effect. A similar complex concentration dependence is also found for surfaces of Ag-Pd alloys. The surface composition of the (111) and (100) surface of Ag75Pd25 , Ag50Pd50 , and Ag33Pd67 alloys have been then investigated by the surface Green’s function technique and the screened generalized perturbation method for the effective interactions of the Ising-type Hamiltonian and the grand canonical Monte Carlo method for statistical thermodynamic simulations at finite temperatures. We compare our results with experimental data and other theoretical calculations.

  17. Elevated temperature annealing behaviors of bulk resistivity and space charge density (Neff) of neutron irradiated silicon detectors and materials

    International Nuclear Information System (INIS)

    Li, Z.


    The bulk resistivity of neutron irradiated detector grade silicon material has been measured under the condition of no or low electrical filed (electrical neutral bulk or ENB condition) after elevated temperature (T=110 C) anneals (ETA). The ENB resistivity (ρ) for as-irradiated silicon material increases with neutron fluence at low fluences (Φ n 13 n/cm 2 ) and starts to saturate at a value between 300-400 kΩ cm at high fluences (Φ n >10 13 n/cm 2 ). The saturation of the ENB resistivity near the intrinsic value can be explained by the near perfect compensation of all neutron induced deep donors and acceptors in the ENB. After ETA, it has been observed that ρ increases with annealing time for silicon materials irradiated below the saturation and decreases with annealing time for those irradiated after saturation. For those irradiated near the saturation point, ρ increases with annealing time initially and decreases thereafter. This ETA behavior of ρ may be explained by the increase of net acceptor-like deep levels in silicon during the anneal, qualitatively consistent with the observed reverse annealing effect of the space charge density (N eff ) in silicon detectors which is an increase of negative space charge density (acceptors) after long term room temperature (RTA) anneal and/or ETA. However, the amount of the increase of net hole concentration (p) of about 5 x 10 11 cm -3 , corresponding to 20 hours of ETA at 110 C for a fluence of 1.5 x 10 14 n/cm 2 , is still much less than the corresponding increase of N eff of about 1.5 x 10 13 cm -3 . This suggests that while the ETA restores some of the free carrier concentration (namely holes), there is still a large degree of compensation. The space charge density is still dominated by the deep levels and N eff ≠p. (orig.)

  18. 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.


    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

  19. Shear bond strength of different surface treatments in bulk fill, microhybrid, and nanoparticle repair resins

    Directory of Open Access Journals (Sweden)

    de Jesus Tavarez RR


    Full Text Available Rudys Rodolfo de Jesus Tavarez,1 Lauber Jose dos Santos Almeida Júnior,2 Tayanne Christine Gomes Guará,1 Izabella Santos Ribeiro,1 Etevaldo Matos Maia Filho,1 Leily Macedo Firoozmand2 1Department of Restorative Dentistry, Ceuma University (CEUMA, 2Department of Dentistry I, University Federal of Maranhão (UFMA, São Luís, Maranhão, Brazil Objectives: The purpose of this study was to evaluate the influence of surface treatment and different types of composite resin on the microshear bond strength of repairs. Materials and methods: Seventy-two specimens (n=72 were prepared using a nanoparticle resin and stored in artificial saliva at 37 ± 1°C for 24 h. After this period, the specimens (n=24 were restored with microhybrid resin P60 (3M ESPE, nanoparticle resin Filtek Z350 (3M ESPE, and Bulk Fill Surefil SDR Flow (Dentsply composite resins. Previously, the surfaces of the samples were treated, forming the following subgroups (n=12: (A conditioned with 37% phosphoric acid for 30 s, and (B abrasioned with a diamond tip for 3 s and conditioned with 37% phosphoric acid. In all groups, before insertion of the composite resin, the adhesive system Adper Single Bond 2 was actively applied and photopolymerized for 20 s. Results: The microshear test was executed to assess bond strength. Kruskal–Wallis (p<0.05 and Mann–Whitney statistical tests showed significant statistical difference considering that the bulk-fill resin turned out to have a lower bond strength than the conventional nanoparticle and microhybrid composites. With regard to the technique, the roughening with diamond bur followed by the application of phosphoric acid exhibited values higher than the exclusive use of acid. Conclusion: The microshear bond strength of the composite resin repairs varies in accordance with the type of composite resin utilized, and roughening the surface increased the bond strength of these materials. Keywords: bulk-fill resins, composite resins, dental

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

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


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

  1. Is the surface oxygen exchange rate linked to bulk ion diffusivity in mixed conducting Ruddlesden-Popper phases? (United States)

    Tomkiewicz, Alex C; Tamimi, Mazin A; Huq, Ashfia; McIntosh, Steven


    The possible link between oxygen surface exchange rate and bulk oxygen anion diffusivity in mixed ionic and electronic conducting oxides is a topic of great interest and debate. While a large body of experimental evidence and theoretical analyses support a link, observed differences between bulk and surface composition of these materials are hard to reconcile with this observation. This is further compounded by potential problems with simultaneous measurement of both parameters. Here we utilize separate techniques, in situ neutron diffraction and pulsed isotopic surface exchange, to examine bulk ion mobility and surface oxygen exchange rates of three Ruddlesden-Popper phases, general form A(n-1)A(2)'B(n)O(3n+1), A(n-1)A(2)'B(n)X(3n+1); LaSrCo(0.5)Fe(0.5)O(4-δ) (n = 1), La(0.3)Sr(2.7)CoFeO(7-δ) (n = 2) and LaSr3Co(1.5)Fe(1.5)O(10-δ) (n = 3). These measurements are complemented by surface composition determination via high sensitivity-low energy ion scattering. We observe a correlation between bulk ion mobility and surface exchange rate between materials. The surface exchange rates vary by more than one order of magnitude with high anion mobility in the bulk of an oxygen vacancy-rich n = 2 Ruddlesden-Popper material correlating with rapid oxygen exchange. This is in contrast with the similar surface exchange rates which we may expect due to similar surface compositions across all three samples. We conclude that experimental limitations lead to inherent convolution of surface and bulk rates, and that surface exchange steps are not likely to be rate limiting in oxygen incorporation.

  2. In situ investigation of titanium nitride surface dynamics: The role of surface and bulk mass transport processes (United States)

    Bareno, Javier

    NaCl-structure TiN and related transition-metal (TM) nitrides are widely used as hard wear-resistant coatings on cutting tools, diffusion-barriers in microelectronic devices, corrosion-resistant layers on mechanical components, and abrasion-resistant thin films on optics and architectural glass. Since the elastic and physical properties of TiN are highly anisotropic, controlling the microstructural and surface morphological evolution of polycrystalline TM nitride films is important for all of the above applications. In this thesis, I used in-situ high-temperature low-energy electron microscopy (LEEM) to gain insight into film growth and microstructure development dynamics by studying mass-transport processes occurring during annealing of three dimensional (3D) structures on TiN surfaces. Additionally, in order to extend the current understanding of nanostructure development in binary nitride films to more complex ternary TM-nitride-based nanocomposites, I employed in-situ scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED), as well as ab-initio modeling, to investigate the atomic structure of the SiNx/TiN heterointerfaces which control the properties of SiNx-TiN nanocomposites. The LEEM studies of mass transport on TiN(111) focus on two specific surface morphologies which are observed to be present during growth of TiN single-crystals. (1) I investigated the temperature-dependent coarsening/decay kinetics of three-dimensional TiN island mounds on large (>1000 A) atomically-flat terraces; showing that TiN(111) steps are highly permeable and exhibit strong repulsive temperature-dependent step-step interactions that vary from 0.03 eV-A at 1559 K to 0.76 eV-A at 1651 K. (2) I studied the nucleation and growth of spiral steps originating at surface-terminated screw dislocations; I developed a model of spiral growth relating the emission rate of point defects from the bulk to the temperature-dependent spiral rotation frequency o(T); and I

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

    International Nuclear Information System (INIS)

    Gregor, J.; Kopl, F.


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

  4. Do anionic titanium dioxide nano-clusters reach bulk band gap? A density functional theory study. (United States)

    Qu, Zheng-Wang; Zhu, Hui


    The electronic properties of both neutral and anionic (TiO(2))(n) (n = 1-10) clusters are investigated by extensive density functional theory calculations. The predicted electron detachment energies and excitation gaps of anionic clusters agree well with the original experimental anion photoelectron spectra (APES). It is shown that the old way to analyze APES tends to overestimate vertical excitation gaps (VGA) of large anionic clusters, due to the nature of multiple electronic origins for the higher APES bands. Moreover, the VGA of anionic TiO(2) clusters are evidently smaller than those of neutral clusters, which may also be the case for other metal oxide clusters with high electron affinity. 2010 Wiley Periodicals, Inc.

  5. Mutual conversion of bulk and surface acoustic waves in gratings of finite length on half-infinite substrates. I. FE analysis of surface wave generation. (United States)

    Darinskii, A N; Weihnacht, M; Schmidt, H


    A numerical study is carried out of the surface acoustic wave generation by a bulk acoustic wave in a half-infinite anisotropic half-space without piezoeffect. The efficient conversion of bulk waves into surface waves occurs due to a grating area created on the surface of the substrate. Our simulations are fully based on the finite element method. Given the incident bulk wave, we directly determine the amplitude of the surface wave and investigate its dependence on various parameters specifying the situation under consideration, such as the frequency and the polarization of the bulk wave, the length of the grating, the geometrical size of grooves or strips forming the grating. Copyright © 2013 Elsevier B.V. All rights reserved.

  6. Size constraints on a Majorana beam-splitter interferometer: Majorana coupling and surface-bulk scattering (United States)

    Røising, Henrik Schou; Simon, Steven H.


    Topological insulator surfaces in proximity to superconductors have been proposed as a way to produce Majorana fermions in condensed matter physics. One of the simplest proposed experiments with such a system is Majorana interferometry. Here we consider two possibly conflicting constraints on the size of such an interferometer. Coupling of a Majorana mode from the edge (the arms) of the interferometer to vortices in the center of the device sets a lower bound on the size of the device. On the other hand, scattering to the usually imperfectly insulating bulk sets an upper bound. From estimates of experimental parameters, we find that typical samples may have no size window in which the Majorana interferometer can operate, implying that a new generation of more highly insulating samples must be explored.

  7. Hofmeister Effect on PNIPAM in Bulk and at an Interface: Surface Partitioning of Weakly Hydrated Anions

    DEFF Research Database (Denmark)

    Moghaddam, Saeed Zajforoushan; Thormann, Esben


    The effect of sodium fluoride, sodium trichloroacetate, and sodium thiocyanate on the stability and conformation of poly(N-isopropylacrylamide), in bulk solution and at the gold-aqueous interface, is investigated by differential scanning calorimetry, dynamic light scattering, quartz crystal...... microbalance, and atomic force microscopy. The results indicate a surface partitioning of the weakly hydrated anions, i.e., thiocyanate and trichloroacetate, and the findings are discussed in terms of anion-induced electrostatic stabilization. Although attractive polymer-ion interactions are suggested...... for thiocyanate and trichloroacetate, a salting-out effect is found for sodium trichloroacetate. This apparent contradiction is explained by a combination of previously suggested mechanisms for the salting-out effect by weakly hydrated anions....

  8. Evaluation of Bulk and Surface Radiation Damage of Silicon Sensors for the ATLAS Upgrade

    CERN Document Server

    Mikeštíková, Marcela; Št'astný, Jan


    The electrical characteristics of different types of end-cap miniature n + -in- p strip sensors, ATLAS12A, were evaluated in Institute of Physics in Prague before and after proton and gamma irradiation. We report here on the bulk damage aspects, including the increase of leakage current and evaluation of the full depletion voltage and the surface damage, including the decrease of inter-strip resistance, changes in inter-strip capacitance and the effectiveness of punch-through protection structure. It was verified that different geometries of end-cap sensors do not influence their stability; the sensors should provide acceptable strip isolation and n ew gate PTP structure functions well even at the highest tested proton fluence 2× 10 15 n eq / cm 2

  9. Systematic study of transport via surface and bulk states in Bi2Te3 topological insulator (United States)

    de Castro, S.; Peres, M. L.; Chitta, V. A.; Gratens, X.; Soares, D. A. W.; Fornari, C. I.; Rappl, P. H. O.; Abramof, E.; Oliveira, N. F., Jr.


    We performed magnetoresistance measurements on Bi2Te3 thin film in the temperature range of T = 1.2-4.0 K and for magnetic fields up to 2 T. The curves exhibited anomalous behavior for temperatures below 4.0 K. Different temperature intervals revealed electrical transport through different conductive channels with clear signatures of weak antilocalization. The magnetoresistance curves were explained using the Hikami-Larkin-Nagaoka model and the 2D Dirac modified model. The comparison between the parameters obtained from the two models revealed the transport via topological surface states and bulk states. In addition, a superconductive like transition is observed for the lowest temperatures and we suggest that this effect can be originated from the misfit dislocations caused by strain, giving rise to a superconductive channel between the interface of the film and the substrate.

  10. Influence of shrub cover vegetal and slope length on soil bulk density

    International Nuclear Information System (INIS)

    Bienes, R.; Jimenez, R.; Ruiz, M.; Garcia-Estringana, P.; Marques, M. J.


    In arid and semiarid environments of the Mediterranean climate, the shrub species play an important role in the revegetation of abandoned lands, which enables to control the soil losses, organic material and water. In this article are compared the results obtained under different revegetation in abandoned lands in the central area of Spain. In these revegetation has been used two native shrubs: A triplex halimus (Ah) and Retama sphaerocarpa (Rs), and were analyzed the influence of these revegetation in the contents of organic material of soil and apparent density in 5 years time after planting. As control, have been considered the pieces of ground with spontaneous vegetation abandoned in the same date that the shrubs revegetation. Atriplex halimus gives to the soil a covering capable to intercept a big amount of water drops absorbing a great amount part of the kinetic energy of the rain, while provides a microclimates as a result of be able to soften the wind, the temperature and the evaporation-transpiration, which makes it efficient to control the erosion and the desertification (Le Houerou, 2000). Retama sphaerocarpa was chosen because it is a native shrub very characteristic, and, due to its symbiosis with the Bradyrhizobium, enriches the soil in nitrogen, which is taken by the nitrophilous species enhancing the spontaneous vegetal covering. (Author) 9 refs.

  11. Calibration, field-testing, and error analysis of a gamma-ray probe for in situ measurement of dry bulk density

    International Nuclear Information System (INIS)

    Bertuzzi, P.; Bruckler, L.; Gabilly, Y.; Gaudu, J.C.


    This paper describes a new gamma-ray probe for measuring dry bulk density in the field. This equipment can be used with three different tube spacings (15, 20 and 30 cm). Calibration procedures and local error analyses are proposed for two cases: (1) for the case where the access tubes are parallel, calibration equations are given for three tube spacings. The linear correlation coefficient obtained in the laboratory is satisfactory (0.999), and a local error analysis shows that the standard deviation in the measured dry bulk density is small (+/- 0.02 g/cm 3 ); (2) when the access tubes are not parallel, a new calibration procedure is presented that accounts for and corrects measurement bias due to the deviating probe spacing. The standard deviation associated with the measured dry bulk density is greater (+/- 0.05 g/cm 3 ), but the measurements themselves are regarded as unbiased. After comparisons of core samplings and gamma-ray probe measurements, a field validation of the gamma-ray measurements is presented. Field validation was carried out on a variety of soils (clay, clay loam, loam, and silty clay loam), using gravimetric water contents that varied from 0.11 0.27 and dry bulk densities ranging from 1.30-1.80 g°cm -3 . Finally, an example of dry bulk density field variability is shown, and the spatial variability is analyzed in regard to the measurement errors

  12. Bulk and Surface Aqueous Speciation of Calcite: Implications for Low-Salinity Waterflooding of Carbonate Reservoirs

    KAUST Repository

    Yutkin, Maxim P.


    calcite bulk and surface equilibria draws several important inferences about the proposed LSW oil-recovery mechanisms. Diffuse double-layer expansion (DLE) is impossible for brine ionic strength greater than 0.1 molar. Because of rapid rock/brine equilibration, the dissolution mechanism for releasing adhered oil is eliminated. Also, fines mobilization and concomitant oil release cannot occur because there are few loose fines and clays in a majority of carbonates. LSW cannot be a low-interfacial-tension alkaline flood because carbonate dissolution exhausts all injected base near the wellbore and lowers pH to that set by the rock and by formation CO2. In spite of diffuse double-layer collapse in carbonate reservoirs, surface ion-exchange oil release remains feasible, but unproved.

  13. Mutual conversion of bulk and surface acoustic waves in gratings of finite length on half-infinite substrates. II. FE analysis of bulk wave generation. (United States)

    Darinskii, A N; Weihnacht, M; Schmidt, H


    The paper studies numerically the bulk acoustic wave generation by the surface acoustic wave propagating across a grating created on the surface of an elastically anisotropic half-infinite substrate. The computations are fully based on the finite element method. Applying the discrete Fourier transformation to the displacement field found inside the substrate and using an orthogonality relation valid for plane modes we determine separately the spatial spectrum of the quasi longitudinal and the quasi transverse bulk waves, that is, the dependence of the amplitudes of these waves on the tangential component of the wave vector. The dependence is investigated of the central spectral peak height and shape on the frequency of the incident surface wave as well as on the thickness, the width, and the number of strips forming the grating. In particular, it is found that under certain conditions the central peak can be approximated fairly precisely by the central peak of a sinc-function describing the spectrum of the bounded acoustic beam of rectangular shape and of width equal to the length of the grating. Copyright © 2013 Elsevier B.V. All rights reserved.

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

    Directory of Open Access Journals (Sweden)

    M. M.


    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.

  15. Surface tension and density of liquid In-Sn-Zn alloys (United States)

    Pstruś, Janusz


    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.

  16. Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part I. 3d Transition Metals (United States)

    Ueda, Shigenori; Hamada, Ikutaro


    The X-ray polarization dependent valence band HAXPES spectra of 3d transition metals (TMs) of Ti-Zn were measured to investigate the orbital resolved electronic structures by utilizing that the fact the photoionization cross-section of the atomic orbitals strongly depends on the experimental geometry. We have calculated the HAXPES spectra, which correspond to the cross-section weighted densities of states (CSW-DOSs), where the DOSs were obtained by the density functional theory calculations, and we have determined the relative photoionization cross-sections of the 4s and 4p orbitals to the 3d orbital in the 3d TMs. The experimentally obtained bulk-sensitive 3d and 4s DOSs were good agreement with the calculated DOSs in Ti, V, Cr, and Cu. In contrast, the deviations between the experimental and calculated 3d DOSs for Mn, Fe, Co, Ni were found, suggesting that the electron correlation plays an important role in the electronic structures for these materials.

  17. Developing a Penetrometer-Based Mapping System for Visualizing Silage Bulk Density from the Bunker Silo Face

    Directory of Open Access Journals (Sweden)

    Menghua Li


    Full Text Available For silage production, high bulk density (BD is critical to minimize aerobic deterioration facilitated by oxygen intrusion. To precisely assess packing quality for bunker silos, there is a desire to visualize the BD distribution within the silage. In this study, a penetrometer-based mapping system was developed. The data processing included filtering of the penetration friction component (PFC out of the penetration resistance (PR, transfer of the corrected penetration resistance (PRc to BD, incorporation of Kriged interpolation for data expansion and map generation. The experiment was conducted in a maize bunker silo (width: 8 m, middle height: 3 m. The BD distributions near the bunker silo face were represented using two map groups, one related to horizontal- and the other to vertical-density distribution patterns. We also presented a comparison between the map-based BD results and core sampling data. Agreement between the two measurement approaches (RMSE = 19.175 kg·m−3 demonstrates that the developed penetrometer mapping system may be beneficial for rapid assessment of aerobic deterioration potential in bunker silos.

  18. Developing a Penetrometer-Based Mapping System for Visualizing Silage Bulk Density from the Bunker Silo Face. (United States)

    Li, Menghua; Jungbluth, Kerstin H; Sun, Yurui; Cheng, Qiang; Maack, Christian; Buescher, Wolfgang; Lin, Jianhui; Zhou, Haiyang; Wang, Zhongyi


    For silage production, high bulk density (BD) is critical to minimize aerobic deterioration facilitated by oxygen intrusion. To precisely assess packing quality for bunker silos, there is a desire to visualize the BD distribution within the silage. In this study, a penetrometer-based mapping system was developed. The data processing included filtering of the penetration friction component (PFC) out of the penetration resistance (PR), transfer of the corrected penetration resistance (PRc) to BD, incorporation of Kriged interpolation for data expansion and map generation. The experiment was conducted in a maize bunker silo (width: 8 m, middle height: 3 m). The BD distributions near the bunker silo face were represented using two map groups, one related to horizontal- and the other to vertical-density distribution patterns. We also presented a comparison between the map-based BD results and core sampling data. Agreement between the two measurement approaches (RMSE = 19.175 kg·m(-3)) demonstrates that the developed penetrometer mapping system may be beneficial for rapid assessment of aerobic deterioration potential in bunker silos.

  19. Magnetic properties and critical current density of bulk MgB2 polycrystalline with Bi-2212 addition

    International Nuclear Information System (INIS)

    Shen, T M; Li, G; Zhu, X T; Cheng, C H; Zhao, Y


    Bulk samples of MgB 2 were prepared with 0, 3, 5, and 10 wt% Bi 2 Sr 2 CaCu 2 O 8 (Bi-2212) particles, added using a simple solid-state reaction route in order to investigate the effect of inclusions of a material with higher T c than the superconducting matrix. The density, diamagnetic signal, and critical current density, J c , of the samples change significantly with the doping level. It is found that J c is significantly enhanced by the Bi-2212 addition. Microstructural analysis indicates that a small amount of Bi-2212 is decomposed into Cu 2 O and other impurity phases while a significant amount of unreacted Bi-2212 particles remains in MgB 2 matrix, and these act as effective pinning centres for vortices. The enhanced pinning force is mainly attributable to these highly dispersed inclusions inserted in the MgB 2 grains. Despite the effectiveness of the high-T c inclusions in increasing superconducting critical currents in our experiment, our results seem to demonstrate the superiority of attractive centres over repulsive ones. A pinning mechanism is proposed to account for the contribution of this type of pinning centre in MgB 2 superconductors. (rapid communication)

  20. Density functional theory in surface science and heterogeneous catalysis

    DEFF Research Database (Denmark)

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


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

  1. First bulk and surface results for the ATLAS ITk stereo annulus sensors

    CERN Document Server

    Abidi, Syed Haider; The ATLAS collaboration; Bohm, Jan; Botte, James Michael; Ciungu, Bianca; Dette, Karola; Dolezal, Zdenek; Escobar, Carlos; Fadeyev, Vitaliy; Fernandez-Tejero, Xavi; Garcia-Argos, Carlos; Gillberg, Dag; Hara, Kazuhiko; Hunter, Robert Francis Holub


    A novel microstrip sensor geometry, the “stereo annulus”, has been developed for use in the end-cap of the ATLAS experiment’s strip tracker upgrade at the High-Luminosity Large Hadron Collider (HL- LHC). The radiation-hard, single-sided, ac-coupled, n + -in-p microstrip sensors are designed by the ITk Strip Sensor Collaboration and produced by Hamamatsu Photonics. The stereo annulus design has the potential to revolutionize the layout of end-cap microstrip trackers promising better tracking performance and more complete coverage than the contemporary configurations. These advantages are achieved by the union of equal length, radially oriented strips with a small stereo angle implemented directly into the sensor surface. The first-ever results for the stereo annulus geometry have been collected across several sites world- wide and are presented here. A number of full-size, unirradiated sensors were evaluated for their mechanical, bulk, and surface properties. The new device, the ATLAS12EC, is compared ag...

  2. Enhancement of short-circuit current density in polymer bulk heterojunction solar cells comprising plasmonic silver nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Yuzhao; Lin, Xiaofeng; Ou, Jiemei; Chen, Xudong, E-mail:, E-mail:, E-mail: [Key Laboratory for Polymeric Composite and Functional Materials of Ministry of Education of China, Sun Yat-sen University, Guangzhou 510275 (China); Qing, Jian; Zhong, Zhenfeng; Zhou, Xiang, E-mail:, E-mail:, E-mail:; Chen, Yujie, E-mail:, E-mail:, E-mail: [State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Hu, Chenglong [Key Laboratory of Optoelectronic Chemical Materials and Devices of Ministry of Education, Jianghan University, Wuhan 430056 (China)


    We demonstrate that the influence of plasmonic effects based on silver nanowires (Ag NWs) on the characteristics of polymer solar cells (PSCs). The solution-processed Ag NWs are situated at the interface of anode buffer layer and active layer, which could enhance the performance especially the photocurrent of PSCs by scattering, localized surface plasmon resonance, and surface plasmon polaritons. Plasmonic effects are confirmed by the enhancement of extinction spectra, external quantum efficiency, and steady state photoluminescence. Consequently, the short-circuit current density (J{sub sc}) and power conversion efficiency enhance about 24% and 18%, respectively, under AM1.5 illumination when Ag NWs plasmonic nanostructure incorporated into PSCs.

  3. Bulk chirality effect for symmetric bistable switching of liquid crystals on topologically self-patterned degenerate anchoring surface. (United States)

    Park, Min-Kyu; Joo, Kyung-Il; Kim, Hak-Rin


    We demonstrate a bistable switching liquid crystal (LC) mode utilizing a topologically self-structured dual-groove surface for degenerated easy axes of LC anchoring. In our study, the effect of the bulk elastic distortion of the LC directors on the bistable anchoring surface is theoretically analyzed for balanced bistable states based on a free energy diagram. By adjusting bulk LC chirality, we developed ideally symmetric and stable bistable anchoring and switching properties, which can be driven by a low in-plane pulsed field of about 0.7 V/µm. The fabricated device has a contrast ratio of 196:1.

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

    DEFF Research Database (Denmark)

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


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

  5. Power Spectral Density Evaluation of Laser Milled Surfaces

    Directory of Open Access Journals (Sweden)

    Raoul-Amadeus Lorbeer


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

  6. Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface

    Energy Technology Data Exchange (ETDEWEB)

    Korytar, Richard; Pruneda, Miguel; Ordejon, Pablo; Lorente, Nicolas [Centre d' Investigacio en Nanociencia i Nanotecnologia (CSIC-ICN), Campus de la UAB, E-08193 Bellaterra (Spain); Junquera, Javier, E-mail: rkorytar@cin2.e [Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Universidad de Cantabria, E-39005 Santander (Spain)


    We have adapted the maximally localized Wannier function approach of Souza et al (2002 Phys. Rev. B 65 035109) to the density functional theory based SIESTA code (Soler et al 2002 J. Phys.: Condens. Mater. 14 2745) and applied it to the study of Co substitutional impurities in bulk copper as well as to the Cu(111) surface. In the Co impurity case, we have reduced the problem to the Co d-electrons and the Cu sp-band, permitting us to obtain an Anderson-like Hamiltonian from well defined density functional parameters in a fully orthonormal basis set. In order to test the quality of the Wannier approach to surfaces, we have studied the electronic structure of the Cu(111) surface by again transforming the density functional problem into the Wannier representation. An excellent description of the Shockley surface state is attained, permitting us to be confident in the application of this method to future studies of magnetic adsorbates in the presence of an extended surface state.

  7. Inverse calculation of power density for laser surface treatment

    NARCIS (Netherlands)

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


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

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

    African Journals Online (AJOL)

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


    International Nuclear Information System (INIS)

    Burkert, Andreas; Hartmann, Lee


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

  10. Improved DFT Potential Energy Surfaces via Improved Densities. (United States)

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


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

  11. Determination of bulk and interface density of states in metal oxide semiconductor thin-film transistors by using capacitance-voltage characteristics (United States)

    Wei, Xixiong; Deng, Wanling; Fang, Jielin; Ma, Xiaoyu; Huang, Junkai


    A physical-based straightforward extraction technique for interface and bulk density of states in metal oxide semiconductor thin film transistors (TFTs) is proposed by using the capacitance-voltage (C-V) characteristics. The interface trap density distribution with energy has been extracted from the analysis of capacitance-voltage characteristics. Using the obtained interface state distribution, the bulk trap density has been determined. With this method, for the interface trap density, it is found that deep state density nearing the mid-gap is approximately constant and tail states density increases exponentially with energy; for the bulk trap density, it is a superposition of exponential deep states and exponential tail states. The validity of the extraction is verified by comparisons with the measured current-voltage (I-V) characteristics and the simulation results by the technology computer-aided design (TCAD) model. This extraction method uses non-numerical iteration which is simple, fast and accurate. Therefore, it is very useful for TFT device characterization.

  12. Technical Note: Is bulk electron density assignment appropriate for MRI-only based treatment planning for lung cancer? (United States)

    Prior, Phil; Chen, Xinfeng; Gore, Elizabeth; Johnstone, Candice; Li, X Allen


    MRI-based treatment planning in radiation therapy (RT) is prohibitive, in part, due to the lack of electron density (ED) information within the image. The dosimetric differences between MRI- and CT-based planning for intensity modulated RT (IMRT) of lung cancer were investigated to assess the appropriateness of bulk ED assignment. Planning CTs acquired for six representative lung cancer patients were used to generate bulk ED IMRT plans. To avoid the effect of anatomic differences between CT and MRI, "simulated MRI-based plans" were generated by forcing the relative ED (rED) to water on CT-delineated structures using organ specific values from the ICRU Report 46 and using the mean rED value of the internal target volume (ITV) from the planning CT. The "simulated MRI-based plans" were generated using a research planning system (Monaco v5.09.07a, Elekta, AB) and employing Monte Carlo dose calculation. The following dose-volume-parameters (DVPs) were collected from both the "simulated MRI-based plans" and the original planning CT: D 95 , the dose delivered to 95% of the ITV & planning target volume (PTV), D 5 and V 5 , the volume of normal lung irradiated ≥5 Gy. The percent point difference and relative dose difference were used for comparison with the CT based plan for V 5 and D 95 respectively. A total of five plans per patient were generated; three with the ITV rED (rED ITV ) = 1.06, 1.0 and the mean value from the planning CT while the lung rED (rED lung ) was fixed at the ICRU value of 0.26 and two with rED lung = 0.1 and 0.5 while the rED ITV was fixed to the mean value from the planning CT. Noticeable differences in the ITV and PTV DVPs were observed. Variations of the normal lung V 5 can be as large as 9.6%. In some instances, varying the rED ITV between rED mean and 1.06 resulted in D 95 increases ranging from 3.9% to 6.3%. Bulk rED assignment on normal lung affected the DVPs of the ITV and PTV by 4.0-9.8% and 0.3-19.6% respectively. Dose volume histograms

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  14. Gravitational lensing by a smoothly variable surface mass density (United States)

    Paczynski, Bohdan; Wambsganss, Joachim


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

  15. Bulk and surface electron transport in topological insulator candidate YbB{sub 6-δ}

    Energy Technology Data Exchange (ETDEWEB)

    Glushkov, Vladimir V.; Demishev, Sergey V.; Sluchanko, Nikolay E. [Prokhorov General Physics Institute of RAS, Vavilov str. 38, 119991, Moscow (Russian Federation); Moscow Institute of Physics and Technology, Institutskii per. 9, 141700, Dolgoprudny, Moscow Region (Russian Federation); Bozhko, Alexey D.; Bogach, Alexey V.; Semeno, Alexey V.; Voronov, Valeriy V. [Prokhorov General Physics Institute of RAS, Vavilov str. 38, 119991, Moscow (Russian Federation); Dukhnenko, Anatoliy V.; Filipov, Volodimir B.; Shitsevalova, Natalya Yu. [Frantsevich Institute for Problems of Materials Science NAS, Krzhyzhanovsky str. 3, 03680, Kiev (Ukraine); Kondrin, Mikhail V. [Vereshchagin Institute of High Pressure Physics of RAS, 142190, Troitsk, Moscow (Russian Federation); Kuznetsov, Alexey V.; Sannikov, Ilia I. [National Research Nuclear University ' ' MEPhI' ' , Kashirskoe Shosse 31, 115409, Moscow (Russian Federation)


    We report the study of transport and magnetic properties of the YbB{sub 6-δ}single crystals grown by inductive zone melting. A strong disparity in the low temperature resistivity, Seebeck and Hall coefficients is established for the samples with the different level of boron deficiency. The effective parameters of the charge transport in YbB{sub 6-δ} are shown to depend on the concentration of intrinsic defects, which is estimated to range from 0.09% to 0.6%. The pronounced variation of Hall mobility μ{sub H} found for bulk holes is induced by the decrease of transport relaxation time from τ ∼ 7.7 fs for YbB{sub 5.994} to τ ∼ 2.2 fs for YbB{sub 5.96}. An extra contribution to conductivity from electrons with μ{sub H}∼ -1000 cm{sup 2} V{sup -1} s{sup -1} and the very low concentration n /n{sub Yb}∼ 10{sup -6} discovered below 20 K for all the single crystals under investigation is suggested to arise from the surface electron states appeared in the inversion layer due to the band bending. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. Fast inspection of bulk and surface defects of large aperture optics in high power lasers (United States)

    Zhao, Yuan'an; Hu, Guohang; Liu, Shijie; Yi, Kui; Shao, Jianda


    Laser induced damage for nanosecond pulse duration is attributed to the existence of defects. The growth and polishing, as well as coating deposition, may induce versatile kinds of defects, including dig, scratch and inclusion. It is special important to get the information of the defects, such as size and location, which is the basis to know the origin of the defects and figures out effective techniques to eliminate it. It is quite easy to get the information of the defects with micron-level resolution, but it is time-consuming and is not suitable for fast inspection of the large aperture (hundreds of millimeters). In this work, on-the-fly image capture technique was employed to realize fast inspection of large aperture optics. A continuous green laser was employed as illumination source to enhance and enlarge the image of bulk defects. So it could detect the submicron-scale defects. A transmission microscopy with white light illumination was employed to detect the surface defect. Its field of view was about 2.8mm×1.6mm. The sample was raster scanned driving by a stepper motor through the stationary illumination laser and digital camera, and the speed to scan the sample was about 10mm/s. The results of large aperture optics proved the functions of this fast inspection technique.

  17. Bulk conductivity of soft surface layers : experimental measurement and electrokinetic implications

    NARCIS (Netherlands)

    Yezek, L.P.


    Conductivity measurements were carried out on a family of polyacrylamide-co-sodium acrylate gels cross-linked with N,N¿ -methylenebisacrylamide in a homemade electrokinetic cell. The conductivity data allowed the equilibrium Donnan potential difference between the bulk gel and the bulk electrolyte

  18. The enhancement of critical current density on the bulk of BPSCCO-system superconductor with silver additions

    International Nuclear Information System (INIS)

    Engkir Sukirman; Wisnu Ari Adi; Puji Sulisworo dan W Prasuad


    The influence of silver additions on the critical current density (Jc) of BPSCCO-bulk superconductor was investigated, with the aim of getting an increase of its Jc and trying to find out a correlation of Jc and structures of BPSCCO-silver composites. The BPSCCO-system superconductors with nominal composition Bi 1.84 Pb 0.34 Sr 2.00 Ca 2.03 Cu 3.06 O x (2223-phase) were synthesized by using solid state reaction method. The silver added was in the powder-AgO form varied from 0 to 30 wt % AgO. The critical current density, crystal structure, and micro-structure of BPSCCO-silver composites were characterized by means of four-point probe, x-ray diffractometer, and scanning electron microscope that is equipped with a link system energy dispersive spectrometer. It was found that silver additions to BPSCCO cause a reasonable improvement in Jc from 120 to 215 A/cm 2 , and a slight increase in Tc from 92 to 108 K, and lattice parameters of the 2223-phase from a 3.811(3) to 3.820(2) A, and from c = 37.08(3) to 37.15(2) A, with the optimum value occurs at 20 wt % AgO. The AgO powders added to the BPSCCO specimens were converted to Ag 2 O and metallic Ag during the annealing process at 827degC for 96 h in air. The addition of AgO to BPSCCO system does not necessarily lead to decomposition of the 2223-phase. The AgO reacts with and suppresses the 2201-phase. (author)

  19. Interaction of hydrogen and oxygen with bulk defects and surfaces of metals

    International Nuclear Information System (INIS)

    Besenbacher, F.


    The thesis deals with the interaction of hydrogen with defects in metals and the interaction of hydrogen and oxygen with metal surfaces studied by ion-beam techniques and scanning tunneling microscopy (STM), respectively. The first part of the thesis discusses the interaction of hydrogen with simple defects in transition metals. The trap-binding enthalpies and the lattice location of hydrogen trapped to vacancies have been determined, and an extremely simple and versatile picture of the hydrogen-metal interaction has evolved, in which the trap strength is mainly determined by the local electron density. Any dilution of the lattice will lead to a trap, vacancies and voids being the strongest trap. It is found that hydrogen trapped to vacancies in fcc metals is quantum-mechanically delocalized, and the excitation energies for the hydrogen in the vacancy potential are a few MeV only. The interaction of hydrogen with metal surfaces is studied by the transmission channeling (TC) technique. It is found that hydrogen chemisorbs in the highest-coordinated sites on the surfaces, and that there is a direct relationship between the hydrogen-metal bond length and the coordination number for the hydrogen. In the final part of the thesis the dynamics of the chemisorption process for oxygen and hydrogen on metal surfaces is studied by STM, a fascinating and powerful technique for exploring the atomic-scale realm of surfaces. It is found that there is a strong coupling between the chemisorption process and the distortion of the metal surface. The adsorbates induce a surface reconstruction, i.e. metal-metal bond breaks and metal-adsorbate bounds form. Whereas hydrogen interacts weakly with the metals and induces reconstructions where only nnn metals bonds are broken, oxygen interacts strongly with the metal, and the driving force for the O-induced reconstructions appears to be the formation of low-coordinated metal-O rows, formed by breaking of nn metal bonds. Finally it is shown

  20. Critical current density improvements in MgB2 superconducting bulk samples by K2CO3 additions  

    DEFF Research Database (Denmark)

    Grivel, J.-C.


    reaction. The critical current density of MgB2 was improved both in self field and under applied magnetic field for T ≤ 30 K, with optimum results for 1 mol% K2CO3 addition. The normalized flux pinning force (f(b)) shows that the flux pinning mechanism at low field is similar for all samples, following...... the predictions of the point pinning model. In contrast the behavior of f(b) is significantly altered at reduced fields (b) larger than unity by K2CO3 additions, tending towards surface pinning. Besides providing carbon, another effect of K2CO3 may originate from the presence of a transient liquid phase...... that appears to improve the crystallinity and thus the critical current density at low field....

  1. Methods for analysis and testing of coal and coke. Part 108. Tests special to coke. Section 108.4 Determination of bulk density (large container)

    Energy Technology Data Exchange (ETDEWEB)



    This International Standard specifies a method for the determination of the bulk density of coke in a large container such as a wagon or skip. A weighed container of known volume is filled with coke and the increase in mass is determined. 2 refs.

  2. Methods for analysis and testing of coal and coke. Part 108. Tests special to coke. Section 108.3 Determination of bulk density (small container)

    Energy Technology Data Exchange (ETDEWEB)



    This International Standard specifies a method for the determination of the bulk density of coke in a cubical container of capacity 0.2 m{sup 3}. It is applicable to coke with a nominal top size not greater than 125 mm.

  3. [Effect of the soil bulk density on the root morphology and cadmium uptake by Thlaspi caerulescens grown on Cd-contaminated soil]. (United States)

    Yang, Yong; Jiang, Rong-Feng; Li, Hua-Fen; Wang, Wei; Zheng, Rui-Lun


    A pot experiment was conducted using a soil contaminated with 2.12 mg x kg(-1) Cd to study the effect of the variety of the soil bulk density on the Zn/Cd uptake by the hyperaccumulator Thlaspi caerulescens and the removal of Cd and Zn from the soil. The contaminated soil received 0, 0.1%, 2% of soil conditioner and the plants were harvested after 100 days. The results showed that soil amendment with the soil conditioner (EB. a) significantly decreased the soil bulk density. Compared to the control, the bulk density value decreased from 1.27 g x cm(-3) to 1.09 g x cm(-3) at the level of 2% soil conditioner. The increased biomass of shoot and root was observed at the treatment of EB. a amendment. The total root length, root hair length and root/shoot ratio were all significantly enhanced (p soil were determined (p soil conditioner; the Cd concentration and removal of Cd from soil were significantly elevated by 20% and 30% respectively. The phytoextraction efficiency of Cd was improved from 15% to 19%. However, the Zn concentration and removal of Zn were not significantly elevated by the addition of soil conditioner. The present results demonstrate that the decreased soil bulk density may improve the root system of T. caerulescens and enhance the phytoextraction efficiency of Cd.

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

    International Nuclear Information System (INIS)

    Goeroeg, P.; Pearson, J.D.


    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)

  5. Effects of rational surface density on resistive g turbulence

    International Nuclear Information System (INIS)

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


    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

  6. Surface properties and color stability of incrementally-filled and bulk-fill composites after in vitro toothbrushing. (United States)

    Lai, Guangyun; Zhao, Liya; Wang, Jun; Kunzelmann, Karl-Heinz


    To evaluate the effect of simulated toothbrush abrasion on the surface gloss, the surface roughness and the color stability of incrementally-filled and bulk-fill composites. 48 dimensionally standardized composite specimens (n= 8/group) were made from four incrementally-filled composites (Tetric EvoCeram, IPS Empress Direct Enamel, Ceram X mono and Arabesk) and two bulk-fill composites (Quix fil and Tetric EvoCeram Bulk). Before and after toothbrushing simulation the surface gloss was measured by a glossmeter, the surface roughness was evaluated with a profilometer, and the color was measured using a spectrophotometer. Before and after the toothbrush abrasion, IPS Empress Direct Enamel yielded the highest gloss value, while Ceram X mono exhibited the lowest gloss value. Quix fil showed the highest Ra value before the toothbrushing simulation, however, it showed similar Ra value with Ceram X mono and Arabesk after the toothbrushing simulation. IPS Empress Direct Enamel showed the lowest ΔE after the simulated toothbrushing. Tetric EvoCeram Bulk showed similar gloss value, Ra value, and ΔE to Tetric EvoCeram after the toothbrushing simulation. Simple regression analysis showed no correlation between the roughness and the gloss, but it showed a positive linear relationship between ΔE and ΔRa. (R2= 0.863, P= 0.027). The evaluated bulk-fill composites did not exhibit significantly worse surface properties and color stability than incrementally-filled materials after toothbrush abrasion. Color changes of composites caused by toothbrush abrasion were acceptable on the premise that 3.3ΔE units were considered as acceptable threshold values.

  7. Ultralow energy ion beam surface modification of low density polyethylene. (United States)

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


    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.

  8. Nanodrop on a nanorough solid surface: Density functional theory considerations (United States)

    Berim, Gersh O.; Ruckenstein, Eli


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

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

    African Journals Online (AJOL)

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

  10. 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


    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).

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

    Directory of Open Access Journals (Sweden)

    Jianguo Yu


    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.


    Directory of Open Access Journals (Sweden)



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

  13. ARPES view on surface and bulk hybridization phenomena in the antiferromagnetic Kondo lattice CeRh2Si2. (United States)

    Patil, S; Generalov, A; Güttler, M; Kushwaha, P; Chikina, A; Kummer, K; Rödel, T C; Santander-Syro, A F; Caroca-Canales, N; Geibel, C; Danzenbächer, S; Kucherenko, Yu; Laubschat, C; Allen, J W; Vyalikh, D V


    The hybridization between localized 4f electrons and itinerant electrons in rare-earth-based materials gives rise to their exotic properties like valence fluctuations, Kondo behaviour, heavy-fermions, or unconventional superconductivity. Here we present an angle-resolved photoemission spectroscopy (ARPES) study of the Kondo lattice antiferromagnet CeRh2Si2, where the surface and bulk Ce-4f spectral responses were clearly resolved. The pronounced 4f (0) peak seen for the Ce terminated surface gets strongly suppressed in the bulk Ce-4f spectra taken from a Si-terminated crystal due to much larger f-d hybridization. Most interestingly, the bulk Ce-4f spectra reveal a fine structure near the Fermi edge reflecting the crystal electric field splitting of the bulk magnetic 4f (1)5/2 state. This structure presents a clear dispersion upon crossing valence states, providing direct evidence of f-d hybridization. Our findings give precise insight into f-d hybridization penomena and highlight their importance in the antiferromagnetic phases of Kondo lattices.

  14. Effect of the Ultrasonic Nanocrystalline Surface Modification (UNSM on Bulk and 3D-Printed AISI H13 Tool Steels

    Directory of Open Access Journals (Sweden)

    In-Sik Cho


    Full Text Available A comparative study of the microstructure, hardness, and tribological properties of two different AISI H13 tool steels—classified as the bulk with no heat treatment steel or the 3D-printed steel—was undertaken. Both samples were subjected to ultrasonic nanocrystalline surface modification (UNSM to further enhance their mechanical properties and improve their tribological behavior. The objective of this study was to compare the mechanical properties and tribological behavior of these tool steels since steel can exhibit a wide variety of mechanical properties depending on different manufacturing processes. The surface hardness of the samples was measured using a micro-Vickers hardness tester. The hardness of the 3D-printed AISI H13 tool steel was found to be much higher than that of the bulk one. The surface morphology of the samples was characterized by electron backscattered diffraction (EBSD in order to analyze the grain size and number of fractions with respect to the misorientation angle. The results revealed that the grain size of the 3D-printed AISI H13 tool steel was less than 0.5 μm, whereas that of the bulk tool steel was greater than 4 μm. The number of fractions of the bulk tool steel was about 0.5 μm at a low misorientation angle, and it decreased gradually with increasing misorientation angle. The low-angle grain boundary (LAGB and high-angle grain boundary (HAGB of the bulk sample were about 21% and 79%, respectively, and those of the 3D-printed sample were about 8% and 92%, respectively. Moreover, the friction and wear behavior of the UNSM-treated AISI H13 tool steel specimen was better than those of the untreated one. This study demonstrated the capability of 3D-printed AISI H13 tool steel to exhibit excellent mechanical and tribological properties for industrial applications.

  15. Development of a novel once-through flow visualization technique for kinetic study of bulk and surface scaling (United States)

    Sanni, O.; Bukuaghangin, O.; Huggan, M.; Kapur, N.; Charpentier, T.; Neville, A.


    There is a considerable interest to investigate surface crystallization in order to have a full mechanistic understanding of how layers of sparingly soluble salts (scale) build on component surfaces. Despite much recent attention, a suitable methodology to improve on the understanding of the precipitation/deposition systems to enable the construction of an accurate surface deposition kinetic model is still needed. In this work, an experimental flow rig and associated methodology to study mineral scale deposition is developed. The once-through flow rig allows us to follow mineral scale precipitation and surface deposition in situ and in real time. The rig enables us to assess the effects of various parameters such as brine chemistry and scaling indices, temperature, flow rates, and scale inhibitor concentrations on scaling kinetics. Calcium carbonate (CaCO3) scaling at different values of the saturation ratio (SR) is evaluated using image analysis procedures that enable the assessment of surface coverage, nucleation, and growth of the particles with time. The result for turbidity values measured in the flow cell is zero for all the SR considered. The residence time from the mixing point to the sample is shorter than the induction time for bulk precipitation; therefore, there are no crystals in the bulk solution as the flow passes through the sample. The study shows that surface scaling is not always a result of pre-precipitated crystals in the bulk solution. The technique enables both precipitation and surface deposition of scale to be decoupled and for the surface deposition process to be studied in real time and assessed under constant condition.

  16. Power Spectral Density Specification and Analysis of Large Optical Surfaces (United States)

    Sidick, Erkin


    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.

  17. High-Density Infrared Surface Treatments of Refractories

    Energy Technology Data Exchange (ETDEWEB)

    Tiegs, T.N.


    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.

  18. Simultaneous solution of the geoid and the surface density anomalies (United States)

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


    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

  19. Combined Bulk and Surface Radiation Damage Effects at Very High Fluences in Silicon Detectors: Measurements and TCAD Simulations

    CERN Document Server

    Moscatelli, F; Morozzi, A; Mendicino, R; Dalla Betta, G F; Bilei, G M


    In this work we propose a new combined TCAD radiation damage modelling scheme, featuring both bulk and surface radiation damage effects, for the analysis of silicon detectors aimed at the High Luminosity LHC. In particular, a surface damage model has been developed by introducing the relevant parameters (NOX, NIT) extracted from experimental measurements carried out on p-type substrate test structures after gamma irradiations at doses in the range 10-500 Mrad(Si). An extended bulk model, by considering impact ionization and deep-level cross-sections variation, was included as well. The model has been validated through the comparison of the simulation findings with experimental measurements carried out at very high fluences (2×1016 1 MeV equivalent n/cm2) thus fostering the application of this TCAD approach for the design and optimization of the new generation of silicon detectors to be used in future HEP experiments.

  20. New superjuction LDMOS with surface and bulk electric field modulation by buffered step doping and multi floating buried layers (United States)

    Cao, Zhen; Duan, Baoxing; Yuan, Song; Shi, Tongtong; Yang, Yintang


    A new superjunction lateral double diffused MOSFET with surface and bulk electric field modulation (SBEFM SJ-LDMOS) by applying of multiple floating buried layers and buffered step doping is proposed in this paper. The Multiple N-type floating buried layers are embedded in P-substrate, to reduce the amount of field crowding at N+/N-buffer/P-substrate junction by spreading the vertical depletion layer, which effectively improves the bulk electric field distribution in SJ-LDMOS, and the N+/N-buffer/P-substrate junction and the auxiliary MFB layers/substrate junctions jointly sustain a high vertical breakdown voltage (BV). In addition, based on the buffered step doping layer under the SJ layer, a uniform lateral electric field at the drift region surface of the device is obtained. Therefore, the bulk and surface electric field are both optimized simultaneously in SBEFM SJ-LDMOS. Simulated results show that compared with the conventional Buffered SJ-LDMOS and BSD SJ-LDMOS, the proposed SBEFM SJ-LDMOS improves BV by 131.7% and 80.4%, respectively, at the same drift region length and with low specific ON-resistance (RON,sp). SBEFM SJ-LDMOS exhibits excellent performance with the power figure-of-merit (FOM=BV2/RON,sp) of 13.07 MW/cm2.

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

    International Nuclear Information System (INIS)

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


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

  2. Bulk and surface morphologies of ABC miktoarm star terpolymers comprised of PDMS, PI and PMMA arms

    DEFF Research Database (Denmark)

    Chernyy, Sergey; Kirkensgaard, Jacob Judas Kain; Mahalik, Jyoti P.


    . The thin film morphologies, which differ from those found in the bulk, were identified by scanning electron microscopy, coupled with oxygen plasma etching. Square arrays of the PDMS nanodots and empty core cylinders were formed on silica after oxygen plasma removal of the poly(1,4-isoprene) and poly...

  3. 3He impurity states on liquid 4He: From thin films to the bulk surface

    International Nuclear Information System (INIS)

    Pavloff, N.; Treiner, J.


    The structure of the states accessible to 3 He impurities in films of liquid 4 He on Nuclepore is investigated using a density functional approach with a finite-range effective interaction. In thick films, one finds that the two lowest states are localized in the surface region. For thinner films, the variation with film thickness of the first three states results from a delicate balance between the attractive tail of the substrate potential and the quantum finite-size effect. The existence of states localized in the second layer of the films is discussed. The energy difference between the ground state and the first excited state agrees with the recent determination of Higley, Sprague, and Hallock from magnetization measurements. The effective mass of the ground state has a structure similar to that obtained by Krotscheck and coworkers and exhibits a maximum for a 4 He coverage of 0.15 angstrom -2 , in agreement with the data of Gasparini and coworkers. A similar behavior is predicted for the effective mass of the first, second, and third excited states. The structure of the energy spectrum may also explain former results on third-sound measurements in thin mixture films by Laheurte et al. and by Hallock

  4. High-Resolution Faraday Rotation and Electron-Phonon Coupling in Surface States of the Bulk-Insulating Topological Insulator Cu_{0.02}Bi_{2}Se_{3}. (United States)

    Wu, Liang; Tse, Wang-Kong; Brahlek, M; Morris, C M; Aguilar, R Valdés; Koirala, N; Oh, S; Armitage, N P


    We have utilized time-domain magnetoterahertz spectroscopy to investigate the low-frequency optical response of the topological insulator Cu_{0.02}Bi_{2}Se_{3} and Bi_{2}Se_{3} films. With both field and frequency dependence, such experiments give sufficient information to measure the mobility and carrier density of multiple conduction channels simultaneously. We observe sharp cyclotron resonances (CRs) in both materials. The small amount of Cu incorporated into the Cu_{0.02}Bi_{2}Se_{3} induces a true bulk insulator with only a single type of conduction with a total sheet carrier density of ~4.9×10^{12}/cm^{2} and mobility as high as 4000 cm^{2}/V·s. This is consistent with conduction from two virtually identical topological surface states (TSSs) on the top and bottom of the film with a chemical potential ~145 meV above the Dirac point and in the bulk gap. The CR broadens at high fields, an effect that we attribute to an electron-phonon interaction. This assignment is supported by an extended Drude model analysis of the zero-field Drude conductance. In contrast, in normal Bi_{2}Se_{3} films, two conduction channels were observed, and we developed a self-consistent analysis method to distinguish the dominant TSSs and coexisting trivial bulk or two-dimensional electron gas states. Our high-resolution Faraday rotation spectroscopy on Cu_{0.02}Bi_{2}Se_{3} paves the way for the observation of quantized Faraday rotation under experimentally achievable conditions to push the chemical potential in the lowest Landau level.

  5. 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.


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

  6. The Effect of Bulk Depth and Irradiation Time on the Surface Hardness and Degree of Cure of Bulk-Fill Composites

    Directory of Open Access Journals (Sweden)

    Farahat F


    Full Text Available Statement of Problem: For many years, application of the composite restoration with a thickness less than 2 mm for achieving the minimum polymerization contraction and stress has been accepted as a principle. But through the recent development in dental material a group of resin based composites (RBCs called Bulk Fill is introduced whose producers claim the possibility of achieving a good restoration in bulks with depths of 4 or even 5 mm. Objectives: To evaluate the effect of irradiation times and bulk depths on the degree of cure (DC of a bulk fill composite and compare it with the universal type. Materials and Methods: This study was conducted on two groups of dental RBCs including Tetric N Ceram Bulk Fill and Tetric N Ceram Universal. The composite samples were prepared in Teflon moulds with a diameter of 5 mm and height of 2, 4 and 6 mm. Then, half of the samples in each depth were cured from the upper side of the mould for 20s by LED light curing unit. The irradiation time for other specimens was 40s. After 24 hours of storage in distilled water, the microhardness of the top and bottom of the samples was measured using a Future Tech (Japan- Model FM 700 Vickers hardness testing machine. Data were analyzed statistically using the one and multi way ANOVAand Tukey’s test (p = 0.050. Results: The DC of Tetric N Ceram Bulk Fill in defined irradiation time and bulk depth was significantly more than the universal type (p < 0.001. Also, the DC of both composites studied was significantly (p < 0.001 reduced by increasing the bulk depths. Increasing the curing time from 20 to 40 seconds had a marginally significant effect (p ≤ 0.040 on the DC of both bulk fill and universal studied RBC samples. Conclusions: The DC of the investigated bulk fill composite was better than the universal type in all the irradiation times and bulk depths. The studied universal and bulk fill RBCs had an appropriate DC at the 2 and 4 mm bulk depths respectively and

  7. The Hydrated Electron at the Surface of Neat Liquid Water Appears To Be Indistinguishable from the Bulk Species. (United States)

    Coons, Marc P; You, Zhi-Qiang; Herbert, John M


    Experiments have suggested that the aqueous electron, e(-)(aq), may play a significant role in the radiation chemistry of DNA. A recent measurement of the energy (below vacuum level) of the putative "interfacial" hydrated electron at the water/vacuum interface, performed using liquid microjet photoelectron spectroscopy, has been interpreted to suggest that aqueous electrons at the water/biomolecule interface may possess the appropriate energetics to induce DNA strand breaks, whereas e(-)(aq) in bulk water lies too far below the vacuum level to induce such reactions. Other such experiments, however, find no evidence of a long-lived feature at low binding energy. We employ a variety of computational strategies to demonstrate that the energetics of the hydrated electron at the surface of neat liquid water are not significantly different from those of e(-)(aq) in bulk water and as such are incompatible with dissociative electron attachment reactions in DNA. We furthermore suggest that no stable interfacial species may exist at all, consistent with the interpretation of certain surface-sensitive spectroscopy measurements, and that even if a short-lived, metastable species does exist at the vacuum/water interface, it would be extremely difficult to distinguish, experimentally, from e(-)(aq) in bulk water, using either optical absorption or photoelectron spectroscopy.

  8. Role of the substrate reflectance and surface-bulk treatments in CsI quantum efficiency

    CERN Document Server

    Singh, B K; Nitti, M A; Valentini, A


    We have experimentally investigated the following aspects related to the quantum efficiency of CsI photocathodes: the type of substrate, the film thickness and the effect of a 'bulk treatment' during the film growth. We discovered that, using a high reflectivity aluminium substrate, the photoemission of very thin CsI film is enhanced. Our study also revealed that photocathodes become less sensitive to moisture when a negative bias voltage is applied to the substrate during the film deposition process.

  9. Surface and bulk investigation of ZSM5 and Al-MCM-41 usingsynchrotron XPS, XANES, and hexane cracking

    Energy Technology Data Exchange (ETDEWEB)

    Jalil, P.A.; Kariapper, M.S.; Faiz, Z.; Tabet, N.; Hamdan, N.M.; Diaz, J.; Hussain, Z.


    We present a comparative study of ZSM5 and Al-MCM-41 catalysts using spectroscopic and chemical techniques. The analysis of conventional and synchrotron XPS spectra of these catalysts reveals the presence of a topmost surface-related Si peak in addition to the bulk peak. XANES results suggest structural modification upon heating Al-MCM-41 at 500 C. Depth-resolved XPS data show Al depletion from the surface of Al-MCM-41 in contrast to surface enrichment of Al in ZSM5. These surface modifications could be one of the reasons for the weak acidity of Al-MCM-41 in chemical reactions such as hexane cracking at different temperatures.

  10. Rate equation model of bulk optical damage of silica, and the influence of polishing on surface optical damage of silica (United States)

    Smith, Arlee; Do, Binh; Schuster, Rod; Collier, David


    Our objective is to understand the mechanism that generates catastrophic optical damage in pulsed fiber amplifiers. We measured optical damage thresholds of bulk fused silica at 1064 nm for 8 ns and 14 ps pulses. The 8 ns pulse is single longitudinal mode from a Q-switched laser, and the 14 ps pulse is from a Q-switched mode-lock laser. The beams in both cases are TEM 00 mode, and they are focused to a 7.5 μm spot inside a fused silica window. The pulse-to-pulse energy variations are 1% for 8 ns pulses and 5% for 14 ps pulses. Under these conditions optical damage is always accompanied by plasma formation at the focal spot; we found the damage threshold fluences are 3854 +/- 85 J/cm2 for the 8 ns pulses and 25.4 +/- 1.0 J/cm2 for the 14 ps pulses. These fluences are corrected for self focusing. Both damage thresholds are deterministic, in contrast to the claim often made in the literature that optical damage is statistical in the nanosecond range. The measured damage threshold fluences for 8 ns and 14 ps pulses do not fit a square root of pulse duration scaling rule. We interpret the damage in terms of plasma formation initiated by multiphoton ionization and amplified by an electron avalanche. The damage threshold irradiance can be matched with a simple rate equation model that includes multiphoton ionization, electron avalanche, and electron-hole recombination. The damage morphologies are dramatically different in the nanosecond and picosecond cases because of the large difference in deposited energy. However, both morphologies are reproducible from pulse to pulse. We also measured surface damage thresholds for silica windows polished by different methods. We find that cerium oxide polished surfaces damage at approximately 40% of the bulk threshold, with a large statistical spread. Surfaces prepared using an Al IIO 3 polish damaged between 50% and 100% of the bulk damage limit, with a substantial fraction at 100%. Surfaces polished using first the Al IIO 3 polish

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

    DEFF Research Database (Denmark)

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


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

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


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

  13. Role of silver addition in the synthesis of high critical current density MgB sub 2 bulk superconductors

    CERN Document Server

    Kumar, D; Narayan, J B; Wang, H; Tiwari, A


    Ag-doped MgB sub 2 bulk superconductors have been prepared using a standard solid state processing. The addition of Ag to MgB sub 2 powders during the sintering process has been found to result in an important advantage, namely, the prevention/reduction of loss of Mg, a problem most commonly observed in the sintering of MgB sub 2 bulk samples at elevated temperature and ambient pressures. The Ag-doped MgB sub 2 sample has a distinct superconducting transition temperature around 39 K, while the undoped MgB sub 2 undergoes only a very feeble transition to a diamagnetic superconducting state at around 39 K. The normal conducting silver regions in the MgB sub 2 matrix act as pinning centres resulting in the realization of high critical currents in the presence of magnetic fields.

  14. Self-organizing cyclolinear organosilicon polymers in bulk and on the surface of water. (United States)

    Makarova, Nataliya N; Astapova, Tat'yana V; Buzin, Alexander I; Polishchuk, Arkady P; Chizhova, Nataliya V; Petrova, Irina M


    Cyclolinear organocarbosiloxane polymers with varying content and location of (CH2)n groups in the monomer unit were synthesized by reactions of heterofunctional polycondensation and polyaddition of difunctional organocyclosiloxanes and organocyclocarbosiloxanes. Their bulk properties were studied by differential scanning calorimetry and X-ray structural analysis. It was shown that on introduction of CH2 groups into the methylcyclohexasiloxane unit, the polymer retains the ability to self-organize with formation of a mesomorphic state in a wide temperature range, while on introduction of (CH2)2 fragments in a cyclotetrasiloxane unit or in a bridge connecting two methylcyclotetra(hexa)siloxane units it does not. Comparison of the X-ray data of dihydroxy derivatives of decamethylcyclohexasiloxane and decamethyl-5-carbocyclohexasiloxane with packing of cyclolinear organosilicon polymers in bulk shows that the polymer inherits the layered type of crystalline structure typical for monomers. Langmuir films of cyclolinear polymethylcarbosiloxanes with different design of monomer units were studied as well. It was revealed that all polymers form monomolecular films at the air/water interface, excluding those having longer hydrophobic fragment than hydrophilic ones. The ability to form multilayers depends on the surroundings of Si atom in the bridge between the cycles.

  15. Coupling aerosol surface and bulk chemistry with a kinetic double layer model (K2-SUB: oxidation of oleic acid by ozone

    Directory of Open Access Journals (Sweden)

    C. Pfrang


    Full Text Available We present a kinetic double layer model coupling aerosol surface and bulk chemistry (K2-SUB based on the PRA framework of gas-particle interactions (Pöschl-Rudich-Ammann, 2007. K2-SUB is applied to a popular model system of atmospheric heterogeneous chemistry: the interaction of ozone with oleic acid. We show that our modelling approach allows de-convoluting surface and bulk processes, which has been a controversial topic and remains an important challenge for the understanding and description of atmospheric aerosol transformation. In particular, we demonstrate how a detailed treatment of adsorption and reaction at the surface can be coupled to a description of bulk reaction and transport that is consistent with traditional resistor model formulations.

    From literature data we have derived a consistent set of kinetic parameters that characterise mass transport and chemical reaction of ozone at the surface and in the bulk of oleic acid droplets. Due to the wide range of rate coefficients reported from different experimental studies, the exact proportions between surface and bulk reaction rates remain uncertain. Nevertheless, the model results suggest an important role of chemical reaction in the bulk and an approximate upper limit of ~10−11 cm2 s−1 for the surface reaction rate coefficient. Sensitivity studies show that the surface accommodation coefficient of the gas-phase reactant has a strong non-linear influence on both surface and bulk chemical reactions. We suggest that K2-SUB may be used to design, interpret and analyse future experiments for better discrimination between surface and bulk processes in the oleic acid-ozone system as well as in other heterogeneous reaction systems of atmospheric relevance.

  16. Microwave surface resistance of bulk YBa2Cu3O6+x material (United States)

    Fathy, A.; Kalokitis, D.; Belohoubek, E.; Sundar, H. G. K.; Safari, A.


    Superconducting Y-Ba-Cu-O samples were prepared by conventional solid-state reaction. The microwave surface resistance of 1:2:3 compound superconductor material was measured in a special disk resonator structure at 10 GHz. At liquid-nitrogen temperatures the microwave surface resistance is comparable to that of Au. At lower temperature (~10 K) the surface resistance is an order of magnitude lower than that of Au at the same temperature.

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

    Energy Technology Data Exchange (ETDEWEB)

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


    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.

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

    DEFF Research Database (Denmark)

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


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

  19. Evaluation of surface energy state distribution and bulk defect concentration in DSSC photoanodes based on Sn, Fe, and Cu doped TiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Ako, Rajour Tanyi [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Ekanayake, Piyaisiri, E-mail: [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Young, David James [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research -A*STAR, 3 Research Link, 117602 (Singapore); Faculty of Science, Health, Education and Engineering, University of the Sunshine Coast, Locked Bag 4, Maroochydore DC, Queensland, 4558 (Australia); Hobley, Jonathan [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Chellappan, Vijila [Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research - A*STAR, 3 Research Link, 117602 (Singapore); Tan, Ai Ling [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Gorelik, Sergey; Subramanian, Gomathy Sandhya [Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research - A*STAR, 3 Research Link, 117602 (Singapore); Lim, Chee Ming [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam)


    transient decay at 430 nm for Fe doped TiO{sub 2} was ascribed to an increase in surface hole concentration resulting in poor current density in the Fe doped TiO{sub 2} photoanodes relative to pure TiO{sub 2}, Sn or Cu doped anodes. The charge transfer capacitance and the calculated electron lifetimes correlated well with the trend in current density of the photoanodes (Sn > Cu > pure TiO{sub 2}). The poor performance of Fe doped cells is due to faster recombination of injected electrons with surface holes while those of Sn and Cu were more influenced by the concentration of their bulk defects. These results demonstrate that the choice of selected metal ions doping onto TiO{sub 2} for a desired application should take into consideration the influence of bulk defect concentrations, the energy state distribution and the electron transfer properties in/on the oxide photoanodes.

  20. Gamma-ray yield dependence on bulk density and moisture content of a sample of a PGNAA setup. A Monte Carlo study

    International Nuclear Information System (INIS)

    Nagadi, M.M.; Naqvi, A.A.


    Monte Carlo calculations were carried out to study the dependence of γ-ray yield on the bulk density and moisture content of a sample in a thermalneutron capture-based prompt gamma neutron activation analysis (PGNAA) setup. The results of the study showed a strong dependence of the γ-ray yield upon the sample bulk density. An order of magnitude increase in yield of 1.94 and 6.42 MeV prompt γ-rays from calcium in a Portland cement sample was observed for a corresponding order of magnitude increase in the sample bulk density. On the contrary the γ-ray yield has a weak dependence on sample moisture content and an increase of only 20% in yield of 1.94 and 6.42 MeV prompt γ-rays from calcium in the Portland cement sample was observed for an order of magnitude increase in the moisture content of the Portland cement sample. A similar effect of moisture content has been observed on the yield of 1.167 MeV prompt γ-rays from chlorine contaminants in Portland cement samples. For an order of magnitude increase in the moisture content of the sample, a 7 to 12% increase in the yield of the 1.167 MeV chlorine γ-ray was observed for the Portland cement samples containing 1 to 5 wt.% chlorine contaminants. This study has shown that effects of sample moisture content on prompt γ-ray yield from constituents of a Portland cement sample are insignificant in a thermal-neutrons capture-based PGNAA setup. (author)

  1. Structure and density of Fe36Co36B19.2Si4.8Nb4 bulk glassy alloy


    A. Januszka; R. Nowosielski


    Purpose: The work presents density measurements of bulk metallic glasses in as-cast state. Additionally casting method and structure characterization was displayed.Design/methodology/approach: The studies were performed on Fe36Co36B19.2Si4.8Nb4 metallic glasses in form of rods with diameter 2 and 3 mm. Samples were fabricated using copper mould casting method. The master alloy characteristic temperatures (Tm – melting point and Tl – liquidus temperature) were determinate by differential therm...

  2. Electronic structure in the bulk and at the surface of lanthanide materials. A detailed study with X-ray emission and inverse photoemission

    CERN Document Server

    Huebinger, F


    LaTe. With measurements of the O3-XE in the Lanthanum-Chalcogenides we could demonstrate the transfer of s-like valence electrons from the Lanthanum atom to the Chalcogen atom. Furthermore, the binding energy of the state at the Lanthanum atom was determined. The surface core-level shift is smaller by 25 % in the Chalcogenides than in La-metal. We also describe a theoretical model, which qualitatively explains the observed larger shifts of the core-level binding energy in PE than in IPE from Lanthan-Chalcogenides. This dissertation is concerned with the occupied and unoccupied electronic structure of lanthanide materials. With surface sensitive electron-excited x-ray emission spectroscopy (XES) we could experimentally determine a surface and bulk partial density of states (p-DOS) for the metals Lanthanum, Lutetium and Samarium. From calculations of the O3-XE transition probability we anticipate a three times higher probability for s-like than for d-like electrons to fill the 5p3/2-hole; this was confirmed exp...

  3. Bulk Surfaces Coated with Triangular Silver Nanoplates: Antibacterial Action Based on Silver Release and Photo-Thermal Effect

    Directory of Open Access Journals (Sweden)

    Agnese D’Agostino


    Full Text Available A layer of silver nanoplates, specifically synthesized with the desired localized surface plasmon resonance (LSPR features, was grafted on amino-functionalized bulk glass surfaces to impart a double antibacterial action: (i the well-known, long-term antibacterial effect based on the release of Ag+; (ii an “on demand” action which can be switched on by the use of photo-thermal properties of silver nano-objects. Irradiation of these samples with a laser having a wavelength falling into the so called “therapeutic window” of the near infrared region allows the reinforcement, in the timescale of minutes, of the classical antibacterial effect of silver nanoparticles. We demonstrate how using the two actions allows for almost complete elimination of the population of two bacterial strains of representative Gram-positive and Gram-negative bacteria.

  4. Bulk Surfaces Coated with Triangular Silver Nanoplates: Antibacterial Action Based on Silver Release and Photo-Thermal Effect. (United States)

    D'Agostino, Agnese; Taglietti, Angelo; Desando, Roberto; Bini, Marcella; Patrini, Maddalena; Dacarro, Giacomo; Cucca, Lucia; Pallavicini, Piersandro; Grisoli, Pietro


    A layer of silver nanoplates, specifically synthesized with the desired localized surface plasmon resonance (LSPR) features, was grafted on amino-functionalized bulk glass surfaces to impart a double antibacterial action: (i) the well-known, long-term antibacterial effect based on the release of Ag⁺; (ii) an "on demand" action which can be switched on by the use of photo-thermal properties of silver nano-objects. Irradiation of these samples with a laser having a wavelength falling into the so called "therapeutic window" of the near infrared region allows the reinforcement, in the timescale of minutes, of the classical antibacterial effect of silver nanoparticles. We demonstrate how using the two actions allows for almost complete elimination of the population of two bacterial strains of representative Gram-positive and Gram-negative bacteria.

  5. Relation between bulk compressibility and surface energy of electron-hole liquids

    International Nuclear Information System (INIS)

    Singwi, K.S.; Tosi, M.P.


    Attention is drawn to the existence of an empirical relation chiσ/asup(*)sub(B) approximately 1 between the compressibility, the surface energy and the excitonic radius in electron-hole liquids. (author)

  6. Sub-Surface and Bulk Creep Behaviour of Polyurethane/Clay Nanocomposites. (United States)

    Jin, J; Yusoh, K; Zhang, H X; Song, M


    A series of exfoliated and intercalated polyurethane organoclay nanocomposites were prepared by in situ polymerization of polyol/organoclay mixture, chain extender and diisocyanate. The creep behaviour of subsurface and bulk of the polyurethane coatings was investigated by nanoindentation technique and uniaxial conventional creep testing method, respectively. The results showed that the creep resistance of the nanocomposites was significantly improved by incorporation of organoclay. The enhancement of creep resistance was dependent on clay content as well as organoclay structure (exfoliation or intercalation) in the polymer matrix. With 1 wt% organoclay, the creep resistance increased by about 50% for the intercalated organoclay and 6% for the exfoliated organoclay systems, respectively, compared to the pristine polyurethane. Viscoelastic model was employed to investigate the effect of organoclay loadings on the creep performance of the polyurethane. Results showed the model was in good agreement with the experimental data. Incorporation of clay leads to an increase in elastic deformation especially in exfoliated polyurethane nanocomposites and induces a higher initial displacement at the early stage of creep.

  7. Optimizing the bulk copolymerization of D,L-lactide and glycolide by response surface methodology

    Directory of Open Access Journals (Sweden)

    J. F. Rodriguez


    Full Text Available Poly(D,L-lactide-co-glycolide, PLGA, is a biodegradable polyester with high interest in medical industry, especially when zinc (II 2-ethylhexanoate (ZnOct2 is used as catalyst substitute in polymerization processes as a substitute of the toxic tin (II 2-ethylhexanoate (SnOct2 together an initiator such as methanol to improve the reaction rate. This article shows the optimization of the bulk copolymerization method by using a factorial design approach on three experimental parameters: temperature (T, molar ratio monomers/catalyst (MC ratio and molar ratio initiator/catalyst (IC ratio. Their influence on mass conversion (X and number-average molecular weight (Mn was also discussed. Also it provides a useful tool to select in a fast way the proper experimental conditions for the obtaining of this polymer as a previous stage in the synthesis and impregnation of biodegradable scaffolds. This analysis revealed that the most relevant variable in the process is the temperature, being desirable to use the high value (160ºC in order to obtain high values of conversion and molecular weight.

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

    International Nuclear Information System (INIS)

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


    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

  9. Dynamics of cyanophenyl alkylbenzoate molecules in the bulk and in a surface layer adsorbed onto aerosil. Variation of the lengths of the alkyl chain

    Energy Technology Data Exchange (ETDEWEB)

    Frunza, Stefan [National Institute of Materials Physics, R-077125 Magurele (Romania); Schoenhals, Andreas [BAM Federal Institute of Materials Research and Testing, D-12205 Berlin (Germany); Frunza, Ligia, E-mail: [National Institute of Materials Physics, R-077125 Magurele (Romania); Beica, Traian; Zgura, Irina; Ganea, Paul [National Institute of Materials Physics, R-077125 Magurele (Romania); Stoenescu, Daniel [Telecom-Bretagne, Departement d' Optique, Technopole Brest-Iroise 29238 Cedex (France)


    Graphical abstract: The temperature dependence of the molecular mobility in composites shows an Arrhenius-type regime at low temperature and a glassy-type one at higher temperature separated by a crossover phenomenon. - Abstract: The molecular mobility of 4-butyl- and 4-pentyl-4'-cyanophenyl benzoate (CP4B, CP5B) and their composites prepared from aerosil A380 was investigated by broadband dielectric spectroscopy in a large temperature range. Thermogravimetric and infrared investigations were additionally performed. High silica density (larger than 7 g aerosil/1 g of liquid crystal) was selected to observe a thin layer adsorbed on the surface of the silica particles. The data were compared with those of the member of the series with six carbon atoms in the alkyl tail. Bulk CP4B and CP5B show the dielectric behaviour expected for liquid crystals. For the composites one relaxation process is observed at frequencies much lower than those for the corresponding bulk, which was assigned to the dynamics of the molecules in a surface layer. The temperature dependence of the relaxation rates (and of the dielectric strength) shows a crossover behaviour with two distinguished regimes. At higher temperatures the data obey the Vogel-Fulcher-Tammann law, whereas an Arrhenius law is observed at lower temperature, in a close similarity to the behaviour of a constrained dynamic glass transition. The estimated Vogel and crossover temperature is independent on the tail length, while the activation energy for the low temperature branch increases weakly with increasing the alkyl tail.

  10. An investigation of crown fuel bulk density effects on the dynamics of crown fire initiation in shrublands (United States)

    Watcharapong Tachajapong; Jesse Lozano; Shankar Mahalingam; Xiangyang Zhou; David R. Weise


    Crown fire initiation is studied by using a simple experimental and detailed physical modeling based on Large Eddy Simulation (LES). Experiments conducted thus far reveal that crown fuel ignition via surface fire occurs when the crown base is within the continuous flame region and does not occur when the crown base is located in the hot plume gas region of the surface...

  11. Surface critical magnetic field Hc3 (T) of a bulk superconductor ...

    Indian Academy of Sciences (India)

    ... surface critical magnetic field Hc3(). It is shown that c3() has the same temperature dependence with c2(), similar to the case of a single-band superconductor, c3()=1.66 c2(). We use an elimination procedure for the decoupling of G–L equations of two-band superconductivity, which eases the calculations.

  12. Improved critical current densities of bulk MgB.sub.2./sub. using carbon-coated amorphous boron

    Czech Academy of Sciences Publication Activity Database

    Muralidhar, M.; Higuchi, M.; Jirsa, Miloš; Diko, P.; Kokal, I.; Murakami, M.


    Roč. 27, č. 4 (2017), s. 1-4, č. článku 6201104. ISSN 1051-8223 Institutional support: RVO:68378271 Keywords : carbon-encapsulated boron * critical current density * flux pinning * micro-structure Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 1.092, year: 2015

  13. Addition of carbon to anatase TiO{sub 2} by n-hexane treatment-surface or bulk doping?

    Energy Technology Data Exchange (ETDEWEB)

    Enache, Cristina S. [Delft University of Technology, Delft Institute for Sustainable Energy, Laboratory for Inorganic Chemistry, P.O. Box 5045, 2600 GA Delft (Netherlands)]. E-mail:; Schoonman, Joop [Delft University of Technology, Delft Institute for Sustainable Energy, Laboratory for Inorganic Chemistry, P.O. Box 5045, 2600 GA Delft (Netherlands); Krol, Roel van de [Delft University of Technology, Delft Institute for Sustainable Energy, Laboratory for Inorganic Chemistry, P.O. Box 5045, 2600 GA Delft (Netherlands)


    Anatase TiO{sub 2} can be sensitized to visible light by adding carbon as a dopant. Towards this end, TiO{sub 2} photoelectrodes were subjected to a thermal treatment in a hexane-rich environment. By comparing the optical and photoelectrochemical characteristics of both thin film and nanocrystalline nanoporous photoelectrodes, carbon is found to be located mainly at the surface of the TiO{sub 2}. The amount of carbon that diffuses into the bulk of the material is too small to significantly enhance the visible light response and only a small shift of the absorption edge towards higher wavelengths is observed. The presence of carbon in TiO{sub 2} shifts the anatase-to-rutile transformation temperature beyond 800 deg. C, and X-ray diffraction shows that spray deposition of TiO{sub 2} under a CO{sub 2} atmosphere results in a higher bulk carbon concentration than a post-deposition thermal treatment in a hexane-rich environment.

  14. Versatile gas-phase reactions for surface to bulk esterification of cellulose microfibrils aerogels. (United States)

    Fumagalli, Matthieu; Ouhab, Djamila; Boisseau, Sonia Molina; Heux, Laurent


    Aqueous suspensions of microfibrillated cellulose obtained by a high pressure homogenization process were freeze-dried after solvent exchange into tert-butanol. The resulting aerogels, which displayed a remarkable open morphology with a surface area reaching 100 m(2)/g, were subjected to a gas-phase esterification with palmitoyl chloride. Under these conditions, variations of the reaction temperature from 100 to 200 °C, of the reaction time from 0.5 to 2 h, and of the initial quantity of reagent, led to the preparation of a library of cellulose palmitates with DS varying from zero to 2.36. These products were characterized by gravimetry, FTIR, and (13)C solid-state NMR spectroscopy. Of special interest were the cellulose palmitate samples of low DS in the range of 0.1-0.4, which corresponded to hydrophobic cellulose microfibrils exclusively esterified at their surface while keeping intact their inner structure.

  15. Decoupling single nanowire mobilities limited by surface scattering and bulk impurity scattering

    International Nuclear Information System (INIS)

    Khanal, D. R.; Levander, A. X.; Wu, J.; Yu, K. M.; Liliental-Weber, Z.; Walukiewicz, W.; Grandal, J.; Sanchez-Garcia, M. A.; Calleja, E.


    We demonstrate the isolation of two free carrier scattering mechanisms as a function of radial band bending in InN nanowires via universal mobility analysis, where effective carrier mobility is measured as a function of effective electric field in a nanowire field-effect transistor. Our results show that Coulomb scattering limits effective mobility at most effective fields, while surface roughness scattering only limits mobility under very high internal electric fields. High-energy α particle irradiation is used to vary the ionized donor concentration, and the observed decrease in mobility and increase in donor concentration are compared to Hall effect results of high-quality InN thin films. Our results show that for nanowires with relatively high doping and large diameters, controlling Coulomb scattering from ionized dopants should be given precedence over surface engineering when seeking to maximize nanowire mobility.

  16. Bulk and surface effects in x-ray magnetic circular dichroism of iron clusters

    Czech Academy of Sciences Publication Activity Database

    Šipr, Ondřej; Ebert, H.


    Roč. 53, č. 1 (2003), s. 55-62 ISSN 0011-4626. [Symposium on Surface Physics /9./. Třešt', 02.09.2002-06.09.2002] R&D Projects: GA ČR GA202/02/0841 Institutional research plan: CEZ:AV0Z1010914 Keywords : x-ray magnetic circular dichroism * clusters * spin-polarized relativistic KKR Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.263, year: 2003

  17. The Surface and Bulk Magnetic Properties of Fe-Al Alloys

    Czech Academy of Sciences Publication Activity Database

    Hendrych, A.; Žitovsky, O.; Jirásková, Yvonna; Matko, I.


    Roč. 126, č. 1 (2014), s. 58-59 ISSN 0587-4246. [CSMAG Czech and Slovak Conference on Magnetism /15./. Košice, 17.06.2013-21.06.2013] R&D Projects: GA MŠk 7AMB12SK009 Institutional support: RVO:68081723 Keywords : Fe-Al * MOKE * Surface properties * MFM Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.530, year: 2014

  18. Surface and bulk magnetic properties of as-quenched FeNbB ribbons

    Czech Academy of Sciences Publication Activity Database

    Životský, O.; Postava, K.; Kraus, Luděk; Juraszek, J.; Jirásková, Yvonna; Teillet, J.; Barčová, K.; Švec, P.; Janičkovič, D.; Pištora, J.


    Roč. 320, č. 8 (2008), s. 1535-1540 ISSN 0304-8853 R&D Projects: GA ČR GA202/05/2111; GA AV ČR KAN400100653 Institutional research plan: CEZ:AV0Z20410507; CEZ:AV0Z10100520 Keywords : Surface nanocrystallization * Fe-based ribbon * depth profile Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.283, year: 2008

  19. Measurements and TCAD Simulations of Bulk and Surface Radiation Damage Effects

    CERN Document Server

    F. Moscatelli; G. M. Bilei; A. Morozzi; G.-F. Dalla Betta; R. Mendicino; M. Boscardin; N. Zorzi; L. Servoli; P. Maccagnani


    In this work we propose the application of a radiation damage model based on the introduction of deep level traps/recombination centers suitable for device level numerical simulation of radiation detectors at very high fluences (e.g. 1÷2×1016 1-MeV equivalent neutrons per square centimeter) combined with a surface damage model developed by using experimental parameters extracted from measurements from gamma irradiated p-type dedicated test structures.

  20. Influence of bulk and surface phenomena on the hydrogen permeation through metals

    International Nuclear Information System (INIS)

    Waelbroeck, F.; Wienhold, P.; Winter, J.; Rota, E.; Bauno, T.


    We discuss the permeation of hydrogen through metals and alloys such as iron, nickel, steels and Inconel wherein H dissolves endothermically from an H 2 gas. We assume first that trapping centers, surface contamination layers, the saturation of the H surface coverage and the implantation profile - when energetic ions drive the permeation - can be neglected, that a quasi-equilibrium exists between the H atom concentration ν in the adsorbed layer and c in the near surface layers and that the H solubility and diffusivity are homogeneous in the membrane. We evaluate thereafter separately the influence of these various effects and identify the parameter domains where appreciable corrections result. The permeation phenomenon is complex even when these simplifications are made: the penetration rate is proportional to the flux of thermal molecules, atoms or energetic ions - depending upon the case - which strike the surface; the diffusion in the metal is proportional to the gradient of c; the release rate depends on c 2 ; the time-dependent diffusion equation includes a double spatial derivative of c. Permeation can only be fully described when computer codes such as PERI is used. Simple analytical relations are however obtained in several limiting cases. They are the object of this report. Some of them had already been derived by other authors but they were not shown to be part of a single, self consistent permeation model. A comparison of predicted and experimental results shows that the simplified model describes surprisingly accurately the hydrogen exchange between gas and metal solutions. (orig./GSCH)

  1. On the modelling of semi-insulating GaAs including surface tension and bulk stresses

    Energy Technology Data Exchange (ETDEWEB)

    Dreyer, W.; Duderstadt, F.


    Necessary heat treatment of single crystal semi-insulating Gallium Arsenide (GaAs), which is deployed in micro- and opto- electronic devices, generate undesirable liquid precipitates in the solid phase. The appearance of precipitates is influenced by surface tension at the liquid/solid interface and deviatoric stresses in the solid. The central quantity for the description of the various aspects of phase transitions is the chemical potential, which can be additively decomposed into a chemical and a mechanical part. In particular the calculation of the mechanical part of the chemical potential is of crucial importance. We determine the chemical potential in the framework of the St. Venant-Kirchhoff law which gives an appropriate stress/strain relation for many solids in the small strain regime. We establish criteria, which allow the correct replacement of the St. Venant-Kirchhoff law by the simpler Hooke law. The main objectives of this study are: (i) We develop a thermo-mechanical model that describes diffusion and interface motion, which both are strongly influenced by surface tension effects and deviatoric stresses. (ii) We give an overview and outlook on problems that can be posed and solved within the framework of the model. (iii) We calculate non-standard phase diagrams, i.e. those that take into account surface tension and non-deviatoric stresses, for GaAs above 786 C, and we compare the results with classical phase diagrams without these phenomena. (orig.)

  2. A local leaky-box model for the local stellar surface density-gas surface density-gas phase metallicity relation (United States)

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


    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.

  3. Experimental determination of the phonon state density in the bulk and finely dispersed polycrystalline Fe1-xO

    International Nuclear Information System (INIS)

    Bulat, I.A.; Pashkovskij, Yu.L.; Semencheva, O.P.


    Density of phonon states, that is, g(ε) of polycrystalline Fe 1-x O at x=0.08 and intermediate crystallites equl to 100 and smaller, than 1μm is measured using inelastic scattering of cold neutrons at E 0 =4.43 MeV and T=293 K. Technique of separation of contributions of neutron lattice and magnetic scattering at transitions of Fe 2+ ion orbital moment which is incompletely frozen was used for measurements. Additional peculiarities of E(ε) at low energy values and density of finely dispersed powder states which is essentially suppressed, within optical frequency range are explained by presence of vacancies and defect clusters

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  5. Effects of controlled burns on the bulk density and thermal conductivity of soils at a southern Colorado site (United States)

    W. J. Massman; J. M. Frank


    Throughout the world fire plays an important role in the management and maintenance of ecosystems. However, if a fire is sufficiently intense, soil can be irreversibly altered and the ability of vegetation, particularly forests, to recover after a fire can be seriously compromised. Because fire is frequently used by land managers to reduce surface fuels, it is...

  6. 3D printed glass: surface finish and bulk properties as a function of the printing process (United States)

    Klein, Susanne; Avery, Michael P.; Richardson, Robert; Bartlett, Paul; Frei, Regina; Simske, Steven


    It is impossible to print glass directly from a melt, layer by layer. Glass is not only very sensitive to temperature gradients between different layers but also to the cooling process. To achieve a glass state the melt, has to be cooled rapidly to avoid crystallization of the material and then annealed to remove cooling induced stress. In 3D-printing of glass the objects are shaped at room temperature and then fired. The material properties of the final objects are crucially dependent on the frit size of the glass powder used during shaping, the chemical formula of the binder and the firing procedure. For frit sizes below 250 μm, we seem to find a constant volume of pores of less than 5%. Decreasing frit size leads to an increase in the number of pores which then leads to an increase of opacity. The two different binders, 2- hydroxyethyl cellulose and carboxymethylcellulose sodium salt, generate very different porosities. The porosity of samples with 2-hydroxyethyl cellulose is similar to frit-only samples, whereas carboxymethylcellulose sodium salt creates a glass foam. The surface finish is determined by the material the glass comes into contact with during firing.

  7. 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: [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: [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: [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)


    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

  8. The measurement of moisture content and dry bulk-density of the top layer of agricultural soils, with minimum calibration, using a gamma-ray attenuation method

    International Nuclear Information System (INIS)

    Van der Westhuizen, M.; Van der Bank, D.J.; Meulke, M.


    Various methods of measuring moisture content and dry bulk-density of soil by means of gamma-ray attenuation are discussed. A new method is described in which the same parameters can be measured in consecutive determinations, but for which only one sample of unknown volume is needed for calibration. This method employs a radioactive source in a lead container in an aluminium tube in the soil. From the container the gamma rays follow a path at an angle upwards through the soil towards the detector. The method was tested in a number of experiments and the results are given in tables and graphs. The conclusion is that this method, which is fairly easy and quick to use, is accurate enough for most applications [af

  9. Multiphase chemical kinetics of OH radical uptake by molecular organic markers of biomass burning aerosols: humidity and temperature dependence, surface reaction, and bulk diffusion. (United States)

    Arangio, Andrea M; Slade, Jonathan H; Berkemeier, Thomas; Pöschl, Ulrich; Knopf, Daniel A; Shiraiwa, Manabu


    Multiphase reactions of OH radicals are among the most important pathways of chemical aging of organic aerosols in the atmosphere. Reactive uptake of OH by organic compounds has been observed in a number of studies, but the kinetics of mass transport and chemical reaction are still not fully understood. Here we apply the kinetic multilayer model of gas-particle interactions (KM-GAP) to experimental data from OH exposure studies of levoglucosan and abietic acid, which serve as surrogates and molecular markers of biomass burning aerosol (BBA). The model accounts for gas-phase diffusion within a cylindrical coated-wall flow tube, reversible adsorption of OH, surface-bulk exchange, bulk diffusion, and chemical reactions at the surface and in the bulk of the condensed phase. The nonlinear dependence of OH uptake coefficients on reactant concentrations and time can be reproduced by KM-GAP. We find that the bulk diffusion coefficient of the organic molecules is approximately 10(-16) cm(2) s(-1), reflecting an amorphous semisolid state of the organic substrates. The OH uptake is governed by reaction at or near the surface and can be kinetically limited by surface-bulk exchange or bulk diffusion of the organic reactants. Estimates of the chemical half-life of levoglucosan in 200 nm particles in a biomass burning plume increase from 1 day at high relative humidity to 1 week under dry conditions. In BBA particles transported to the free troposphere, the chemical half-life of levoglucosan can exceed 1 month due to slow bulk diffusion in a glassy matrix at low temperature.

  10. Strong excitation of surface and bulk spin waves in yttrium iron garnet placed in a split ring resonator (United States)

    Tay, Z. J.; Soh, W. T.; Ong, C. K.


    This paper presents an experimental study of the inverse spin Hall effect (ISHE) in a bilayer consisting of a yttrium iron garnet (YIG) and platinum (Pt) loaded on a metamaterial split ring resonator (SRR). The system is excited by a microstrip feed line which generates both surface and bulk spin waves in the YIG. The spin waves subsequently undergo spin pumping from the YIG film to an adjacent Pt layer, and is converted into a charge current via the ISHE. It is found that the presence of the SRR causes a significant enhancement of the mangetic field near the resonance frequency of the SRR, resulting in a significant increase in the ISHE signal. Furthermore, the type of spin wave generated in the system can be controlled by changing the external applied magnetic field angle (θH ). When the external applied magnetic field is near parallel to the microstrip line (θH = 0 ), magnetostatic surface spin waves are predominantly excited. On the other hand, when the external applied magnetic field is perpendicular to the microstrip line (θH = π/2 ), backward volume magnetostatic spin waves are predominantly excited. Hence, it can be seen that the SRR structure is a promising method of achieving spin-charge conversion, which has many advantages over a coaxial probe.

  11. Annealing and surface conduction on Hydrogen peroxide treated bulk melt-grown, single crystal ZnO

    International Nuclear Information System (INIS)

    Mtangi, W.; Nel, J.M.; Auret, F.D.; Chawanda, A.; Diale, M.; Nyamhere, C.


    We report on the studies carried out on hydrogen peroxide treated melt-grown, bulk single crystal ZnO samples. Results show the existence of two shallow donors in the as-received ZnO samples with energy levels (37.8±0.3) meV that has been suggested as Zn i related and possibly H-complex related and (54.5±0.9) meV, which has been assigned to an Al-related donor. Annealing studies performed on the hydrogen peroxide treated samples reveal the existence of a conductive channel in the samples in which new energy levels have been observed, Zn vacancies, related to the Group I elements, X Zn . The surface donor volume concentration of the conductive channel was calculated from a theory developed by Look (2007) . Results indicate an increase in the surface volume concentration with increasing annealing temperature from 60×10 17 cm −3 at 200 °C to 4.37×10 18 cm -3 at 800 °C.

  12. Annealing and surface conduction on Hydrogen peroxide treated bulk melt-grown, single crystal ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Mtangi, W., E-mail: [University of Pretoria, Physics Department, Pretoria 0002 (South Africa); Nel, J.M.; Auret, F.D.; Chawanda, A.; Diale, M. [University of Pretoria, Physics Department, Pretoria 0002 (South Africa); Nyamhere, C. [Nelson Mandela Metropolitan University, Physics Department, P.O. Box 77000, Port Elizabeth 6031 (South Africa)


    We report on the studies carried out on hydrogen peroxide treated melt-grown, bulk single crystal ZnO samples. Results show the existence of two shallow donors in the as-received ZnO samples with energy levels (37.8{+-}0.3) meV that has been suggested as Zn{sub i} related and possibly H-complex related and (54.5{+-}0.9) meV, which has been assigned to an Al-related donor. Annealing studies performed on the hydrogen peroxide treated samples reveal the existence of a conductive channel in the samples in which new energy levels have been observed, Zn vacancies, related to the Group I elements, X{sub Zn}. The surface donor volume concentration of the conductive channel was calculated from a theory developed by Look (2007) . Results indicate an increase in the surface volume concentration with increasing annealing temperature from 60 Multiplication-Sign 10{sup 17} cm{sup -3} at 200 Degree-Sign C to 4.37 Multiplication-Sign 10{sup 18} cm{sup -3} at 800 Degree-Sign C.

  13. Investigation of the rates of surface and bulk ROS-generating reactions using indigo dye as an indicator (United States)

    Anderson, Carly; Clark, Douglas; Graves, David


    We present evidence for the existence of two distinct processes that contribute to the generation of reactive oxygen and nitrogen species (RONS) in liquids exposed to cold atmospheric plasma (CAP) in air. At the plasma-liquid interface, there exists a fast surface reaction zone where RONS from the gas phase interact with species in the liquid. RONS can also be produced by ``slow'' chemical reactions in the bulk liquid, even long after plasma exposure. To separate the effects of these processes, we used indigo dye as an indicator of ROS production; specifically generation of hydroxyl radical. The rate of indigo decolorization while in direct contact with CAP is compared with the expected rate of hydroxyl radical generation at the liquid surface. When added to aqueous solutions after CAP exposure, indigo dye reacts on a time scale consistent with the production of peroxynitrous acid, ONOOH, which is known to decompose to hydroxyl radical below a pH of 6.8. In this study, the CAP used was a air corona discharge plasma run in a positive streamer mode.

  14. Improved critical current densities in bulk FeSe superconductor using ball milled powders and high temperature sintering

    Energy Technology Data Exchange (ETDEWEB)

    Muralidhar, M.; Furutani, K.; Murakami, M. [Graduate School of Science and Engineering, Superconducting Materials Laboratory, Shibaura Institute of Technology, Tokyo (Japan); Kumar, Dinesh; Rao, M.S. Ramachandra [Department of Physics, Nano Functional Materials Technology Centre and Materials Science Research Centre, Indian Institute of Technology Madras, Chennai (India); Koblischka, M.R. [Institute of Experimental Physics, Saarland University, Saarbruecken (Germany)


    The present study is investigating the effect of high temperature sintering combined with ball milled powders for the preparation of FeSe material via solid state sintering technique. The commercial powders of Fe (99.9% purity) and Se (99.9% purity) were mixed in a nominal ratio Fe:Se = 1:1 and thoroughly ground and ball-milled in a glove box during 6 h. Then, the powder mixture was pressed into pellets of 5 mm in diameter and 2 mm thickness using an uniaxial pressure of 100 MPa. The samples were sealed in quartz tubes and sintered at 600 C for 24 h. Then, the pellets were again thoroughly ground and ball-milled in the glove box and pressed into pellets, and the final sintering was performed at two different temperatures, namely at 900 C for 24 h and at 950 C for 24 h. X-ray diffraction results confirmed that both samples showed mainly of the β-FeSe with tetragonal structure. The temperature dependence of magnetization (M-T) curves revealed a sharp superconducting transition T{sub c,} {sub onset} = 8.16 K for the sample sintered at 900 C. Further, scanning electron microscopy observations proved that samples sintered at 900 C show a platelike grain structure with high density. As a result, improved irreversibility fields around 5 T and the critical current density (J{sub c}) values of 6252 A cm{sup -2} at 5 K and self-field are obtained. Furthermore, the normalized volume pinning force versus the reduced field plots indicated a peak position at 0.4 for the sample sintered at 900 C. Improved flux pinning and the high J{sub c} values are attributed to the textured microstructure of the material, produced by a combination of high temperature sintering and ball milling. (copyright 2016 The Authors. Phys. Status Solidi A published by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  15. High resolution Brillouin scattering studies of β-Gd2(MoO4)3; the bulk and surface phase transitions

    International Nuclear Information System (INIS)

    Mielcarek, S; Trzaskowska, A; Mroz, B; Andrews, T


    We present here results of Brillouin scattering from bulk and surface phonons propagating in a well known ferroelectric-ferroelastic crystal β-Gd 2 (MoO 4 ) 3 , in the temperature range covering the phase transition. Temperature dependences of the velocity of Rayleigh surface acoustic waves, propagating in a few planes of this crystal, have been calculated. The surface phonon velocities determined experimentally have been found to show a different character of temperature dependences, especially in the phase transition range

  16. Competition of bulk trapping and surface erosion in the kinetics of tritium inventory and permeation in plasma protection metals

    International Nuclear Information System (INIS)

    Federici, G.; Holland, D.F.; Esser, B.


    A simplified transient model is presented to describe the migration of implanted tritium in the presence of trap sites across the bulk of metallic substrates whose thickness is decreasing with time due to erosion. The subject is relevant for quantifying the tritium inventory in - and permeation through -plasma facing armours in the next generation of D-T fuelled tokamak devices (i.e., the International Thermonuclear Experimental Reactor). This paper describes the equations of the physical model and the main assumptions used to simplify the complex analysis, and surveys the influence of several parameters such as the implantation flux, the erosion rate, the armour temperature, the armour thickness, the density and trapping energy of neutron-induced traps, etc., which are all expected to play a key role in the phenomena investigated. The examples presented to show the applicability of the model include the results of a study performed for beryllium armours exposed to heat and particle loads similar to those expected on the ITER divertor plasma facing components and comparison is made with cases where erosion does not play any role. (orig.)

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

    Directory of Open Access Journals (Sweden)

    Frederico Henriques


    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.

  18. Observation of core-level binding energy shifts between (100) surface and bulk atoms of epitaxial CuInSe{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Nelson, A.J. [Colorado School of Mines, Golden, CO (United States); Berry, G.; Rockett, A. [Univ. of Illinois, Urbana-Champaign, IL (United States)] [and others


    Core-level and valence band photoemission from semiconductors has been shown to exhibit binding energy differences between surface atoms and bulk atoms, thus allowing one to unambiguously distinguish between the two atomic positions. Quite clearly, surface atoms experience a potential different from the bulk due to the lower coordination number - a characteristic feature of any surface is the incomplete atomic coordination. Theoretical accounts of this phenomena are well documented in the literature for III-V and II-VI semiconductors. However, surface state energies corresponding to the equilibrium geometry of (100) and (111) surfaces of Cu-based ternary chalcopyrite semiconductors have not been calculated or experimental determined. These compounds are generating great interest for optoelectronic and photovoltaic applications, and are an isoelectronic analog of the II-VI binary compound semiconductors. Surface core-level binding energy shifts depend on the surface cohesive energies, and surface cohesive energies are related to surface structure. For ternary compound semiconductor surfaces, such as CuInSe{sub 2}, one has the possibility of variations in surface stoichiometry. Applying standard thermodynamical calculations which consider the number of individual surface atoms and their respective chemical potentials should allow one to qualitatively determine the magnitude of surface core-level shifts and, consequently, surface state energies.

  19. 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.


    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

  20. STIR Proposal For Research Area 2.1.2 Surface Energy Balance: Transient Soil Density Impacts Land Surface Characteristics and Characterization (United States)


    and K.J. Coughlam. 1976. The nature of changes in bulk density with water content in a cracking clay . Aust. J. Soil Res. 15:27-37. Brooks, R. H... density . Parameter Bulk density Mg m -3 1.1 1.25 1.4 Clay loam r 0.091 0.088 0.084 s 0.522 0.480 0.441 Ks (cm d -1 ) 53.2 22.5 9.6 Silt... density = 1.25 Mg m-3 were estimated with ROSETTA (Schaap et al., 2001). Parameter Bulk density Mg m -3 1.1 1.25 1.4 Clay loam r 0.080 0.088

  1. Investigation of Interfacial and Bulk Dissociation of HBr, HCl, and HNO3 Using Density Functional Theory-Based Molecular Dynamics Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Baer, Marcel; Tobias, Douglas J.; Mundy, Christopher J.


    In this study we investigate the free energy barrier associated with the dissociation of strong acids, XH (HBr, HCl and HNO3) deprotonation, and subsequent formation of ionpairs, X–___H3O+ in the vicinity of the air-water interface. We will show that the free energy for acid dissociation for HCl and HNO3 show significant differences at the air-water than under bulk solvation conditions producing a picture where at the interface associated molecular species can be stable. For the strongest acid we consider, HBr the more traditional picture of acids is preserved in the vicinity of the air-water interface. Our results have implications for our understanding of acids, and their surface tensions at the air-water interface.

  2. Density-functional calculations of the surface tension of liquid Al and Na (United States)

    Stroud, D.; Grimson, M. J.


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

  3. Influence of Microstructure and Process Conditions on Simultaneous Low-Temperature Surface Hardening and Bulk Precipitation Hardening of Nanoflex®

    DEFF Research Database (Denmark)

    Bottoli, Federico; Winther, Grethe; Christiansen, Thomas L.


    Precipitation hardening martensitic stainless steel Nanoflex was low-temperature nitrided or nitrocarburized. In these treatments, simultaneous hardening of the bulk, by precipitation hardening, and the surface by dissolving nitrogen/carbon can be obtained because the treatment temperatures and t...

  4. Coarse-grained modeling of proline rich protein 1 (PRP-1) in bulk solution and adsorbed to a negatively charged surface. (United States)

    Skepö, Marie; Linse, Per; Arnebrant, Thomas


    Structural properties of the acidic proline rich protein PRP-1 of salivary origin in bulk solution and adsorbed onto a negatively charged surface have been studied by Monte Carlo simulations. A simple model system with focus on electrostatic interactions and short-ranged attractions among the uncharged amino acids has been used. In addition to PRP-1, some mutants were considered to assess the role of the interactions in the systems. Contrary to polyelectrolytes, the protein has a compact structure in salt-free bulk solutions, whereas at high salt concentration the protein becomes more extended. The protein adsorbs to a negatively charged surface, although its net charge is negative. The adsorbed protein displays an extended structure, which becomes more compact upon addition of salt. Hence, the conformational response upon salt addition in the adsorbed state is the opposite as compared to that in bulk solution. The conformational behavior of PRP-1 in bulk solution and at charged surfaces as well as its propensity to adsorb to surfaces with the same net charge are rationalized by the block polyampholytic character of the protein. The presence of a triad of positively charged amino acids in the C-terminal was found to be important for the adsorption of the protein.

  5. Soft electronic structure modulation of surface (thin-film) and bulk (ceramics) morphologies of TiO{sub 2}-host by Pb-implantation: XPS-and-DFT characterization

    Energy Technology Data Exchange (ETDEWEB)

    Zatsepin, D.A. [M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620990 Yekaterinburg (Russian Federation); Institute of Physics and Technology, Ural Federal University, 620002 Yekaterinburg (Russian Federation); Boukhvalov, D.W., E-mail: [Department of Chemistry, Hanyang University, 17 Haengdang-dong, Seongdong-gu, Seoul 133-791 (Korea, Republic of); Theoretical Physics and Applied Mathematics Department, Ural Federal University, Mira Street 19, 620002 Yekaterinburg (Russian Federation); Gavrilov, N.V. [Institute of Electrophysics, Russian Academy of Sciences, Ural Branch, 620990 Yekaterinburg (Russian Federation); Zatsepin, A.F. [Institute of Physics and Technology, Ural Federal University, 620002 Yekaterinburg (Russian Federation); Shur, V.Ya.; Esin, A.A. [Institute of Natural Sciences, Ural Federal University, 51 Lenin Ave, 620000 Yekaterinburg (Russian Federation); Kim, S.S. [School of Materials Science and Engineering, Inha University, Incheon 402-751 (Korea, Republic of); Kurmaev, E.Z. [M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620990 Yekaterinburg (Russian Federation); Institute of Physics and Technology, Ural Federal University, 620002 Yekaterinburg (Russian Federation)


    Highlights: • Experiment and theory demonstrate significant difference between patterns of Pb-ion implantation in TiO{sub 2}. • In bulk TiO{sub 2} Pb-impurities leads formation of PbO phase. • On the surface of TiO{sub 2}:Pb occur formation of PbxOy configurations. • In both bulk and surface TiO{sub 2}:Pb occur decreasing of the bandgap by shift of valence band about 1 eV up. - Abstract: The results of combined experimental and theoretical study of substitutional and clustering effects in the structure of Pb-doped TiO{sub 2}-hosts (bulk ceramics and thin-film morphologies) are presented. Pb-doping of the bulk and thin-film titanium dioxide was made with the help of pulsed ion-implantation without posterior tempering (Electronic Structure Modulation Mode). The X-ray photoelectron spectroscopy (XPS) qualification of core-levels and valence bands and Density-Functional Theory (DFT) calculations were employed in order to study the yielded electronic structure of Pb-ion modulated TiO{sub 2} host-matrices. The combined XPS-and-DFT analysis has agreed definitely with the scenario of the implantation stimulated appearance of PbO-like structures in the bulk morphology of TiO{sub 2}:Pb, whereas in thin-film morphology the PbO{sub 2}-like structure becomes dominating, essentially contributing weak O/Pb bonding (Pb{sub x}O{sub y} defect clusters). The crucial role of the oxygen hollow-type vacancies for the process of Pb-impurity “insertion” into the structure of bulk TiO{sub 2} was pointed out employing DFT-based theoretical background. Both experiment and theory established clearly the final electronic structure re-arrangement of the bulk and thin-film morphologies of TiO{sub 2} because of the Pb-modulated deformation and shift of the initial Valence Base-Band Width about 1 eV up.

  6. Co-current Doping Effect of Nanoscale Carbon and Aluminum Nitride on Critical Current Density and Flux Pinning Properties of Bulk MgB2 Superconductors (United States)

    Tripathi, D.; Dey, T. K.


    The effect of nanoscale aluminum nitride (n-AlN) and carbon (n-C) co-doping on superconducting properties of polycrystalline bulk MgB2 superconductor has been investigated. Polycrystalline pellets of MgB2 , MgB2 + 0.5 wt% AlN (nano), MgB_{1.99}C_{0.01} and MgB_{1.99}C_{0.01} + 0.5 wt% AlN (nano) have been synthesized by a solid reaction process under inert atmosphere. The transition temperature (TC) estimated from resistivity measurement indicates only a small decrease for C (nano) and co-doped MgB2 samples. The magnetic field response of investigated samples has been measured at 4, 10, and 20 K in the field range ± 6 T. MgB2 pellets co-doped with 0.5 wt% n-AlN and 1 wt% n-C display appreciable enhancement in critical current density (J_C ) of MgB2 in both low (≥ 3 times), as well as, high-field region (≥ 15 times). J_C versus H behavior of both pristine and doped MgB2 pellets is well explained in the light of the collective pinning model. Further, the normalized pinning force density f_p(= F_p/F_{pmax}) displays a fair correspondence with the scaling procedure proposed by Eisterer et al. Moreover, the scaled data of the pinning force density (i.e., f_p{-}h data) of the investigated pellets at different temperature are well interpreted by a modified Dew-Hughes expression reported by Sandu and Chee.

  7. Density functional theory in surface chemistry and catalysis (United States)

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


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

  8. Density functional theory in surface chemistry and catalysis

    DEFF Research Database (Denmark)

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


    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...

  9. Density Functional Theory in Surface Chemistry and Catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Norskov, Jens


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

  10. The effect of prolonged immersion of giomer bulk-fill composite resin on the pH value of artificial saliva and resin surface roughness (United States)

    Ratna, A. A.; Triaminingsih, S.; Eriwati, Y. K.


    This study aimed to determine the effect of immersion time on the surface roughness of Giomer Bulk-Fill composite resin and on the pH value of artificial saliva. Sixty-three specimens were divided into nine groups and immersed in artificial saliva with pH values of 7, 5.5, and 4.5 for 1 hour, 24 hours, and 72 hours at 37 °C. The changes in artificial saliva pH were measured using a pH meter and the surface roughness was measured using a surface roughness tester. Longer immersion time increases the pH of artificial saliva and the surface roughness of Giomer Bulk-Fill composite resin.

  11. A molecular dynamics investigation of the surface tension of water nanodroplets and a new technique for local pressure determination through density correlation (United States)

    Leong, Kai-Yang; Wang, Feng


    The surface tension of nanoscale droplets of water was studied with molecular dynamics simulations using the BLYPSP-4F water potential. The internal pressure of the droplet was measured using an empirical correlation between the pressure and density, established through a series of bulk simulations performed at pressures from 1 to 1000 bars. Such a procedure allows for reliable determination of internal pressure without the need to calculate the local virial. The surface tension, estimated with the Young-Laplace relation, shows good agreement with the Tolman equation with a Tolman length of -0.48 Å. The interface of a liquid water droplet is shown to be around 1.1-1.3 nm thick depending on radii. The fairly thick interface region puts a lower limit on the size of droplets that still have a bulk-like interior.

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

    DEFF Research Database (Denmark)

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


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

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

    NARCIS (Netherlands)

    deBlok, WJG; McGaugh, SS; vanderHulst, JM


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

  14. An approximate geostrophic streamfunction for use in density surfaces (United States)

    McDougall, Trevor J.; Klocker, Andreas

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

  15. Effect of Polyelectrolyte and Fatty Acid Soap on the Formation of CaCO3 in the Bulk and the Deposit on Hard Surfaces. (United States)

    Wang, Hao; Alfredsson, Viveka; Tropsch, Juergen; Ettl, Roland; Nylander, Tommy


    The effects of sodium polyacrylate (NaPAA) as well as potassium oleate on the nucleation and calcium carbonate crystal growth on hard surfaces, i.e., stainless steel and silica, have been investigated at different temperatures. The relation between the surface deposition and the corresponding bulk processes has been revealed by combining dynamic light scattering (DLS), scanning electron microscopy (SEM), X-ray diffraction (XRD), and ellipsometry. The aim was to further our understanding of the crystal deposition/growth mechanism and how it can be controlled by the presence of polyelectrolytes (NaPAA) or soap (potassium oleate). The addition of polyelectrolytes (NaPAA) or soap (potassium oleate) decreases the size of CaCO3 particles in bulk solution and affects both crystal structure and morphology in the bulk as well as on hard surfaces. The amount of particles on hard surfaces decreases significantly in the presence of both potassium oleate and NaPAA. This was found to be a consequence of potassium oleate or NaPAA adsorption on the hard surface as well as on the CaCO3 crystal surfaces. Here, the polymer NaPAA exhibited a stronger inhibition effect on the formation and growth of CaCO3 particles than potassium oleate.

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

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Junhui; Xie, Qingxing; Yu, Niannian, E-mail:; Wang, Jiafu, E-mail:


    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.

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

    DEFF Research Database (Denmark)

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


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

  18. Reorientation of the diagonal double-stripe spin structure at Fe1+yTe bulk and thin-film surfaces (United States)

    Hänke, Torben; Singh, Udai Raj; Cornils, Lasse; Manna, Sujit; Kamlapure, Anand; Bremholm, Martin; Hedegaard, Ellen Marie Jensen; Iversen, Bo Brummerstedt; Hofmann, Philip; Hu, Jin; Mao, Zhiqiang; Wiebe, Jens; Wiesendanger, Roland


    Establishing the relation between ubiquitous antiferromagnetism in the parent compounds of unconventional superconductors and their superconducting phase is important for understanding the complex physics in these materials. Going from bulk systems to thin films additionally affects their phase diagram. For Fe1+yTe, the parent compound of Fe1+ySe1-xTex superconductors, bulk-sensitive neutron diffraction revealed an in-plane oriented diagonal double-stripe antiferromagnetic spin structure. Here we show by spin-resolved scanning tunnelling microscopy that the spin direction at the surfaces of bulk Fe1+yTe and thin films grown on the topological insulator Bi2Te3 is canted out of the high-symmetry directions of the surface unit cell resulting in a perpendicular spin component, keeping the diagonal double-stripe order. As the magnetism of the Fe d-orbitals is intertwined with the superconducting pairing in Fe-based materials, our results imply that the superconducting properties at the surface of the related superconducting compounds might be different from the bulk.

  19. Investigation of the oxygen exchange mechanism on Pt|yttria stabilized zirconia at intermediate temperatures: Surface path versus bulk path

    International Nuclear Information System (INIS)

    Opitz, Alexander K.; Lutz, Alexander; Kubicek, Markus; Kubel, Frank; Hutter, Herbert; Fleig, Juergen


    Highlights: → Oxygen exchange kinetics of Pt on YSZ investigated by means of Pt model electrodes. → Two different geometry dependencies of the polarization resistance identified. → At higher temperatures the oxygen exchange reaction proceeds via a Pt surface path. → At lower temperatures a bulk path through the Pt thin film electrode is discussed. - Abstract: The oxygen exchange kinetics of platinum on yttria-stabilized zirconia (YSZ) was investigated by means of geometrically well-defined Pt microelectrodes. By variation of electrode size and temperature it was possible to separate two temperature regimes with different geometry dependencies of the polarization resistance. At higher temperatures (550-700 deg. C) an elementary step located close to the three phase boundary (TPB) with an activation energy of ∼1.6 eV was identified as rate limiting. At lower temperatures (300-400 deg. C) the rate limiting elementary step is related to the electrode area and exhibited a very low activation energy in the order of 0.2 eV. From these observations two parallel pathways for electrochemical oxygen exchange are concluded. The nature of these two elementary steps is discussed in terms of equivalent circuits. Two combinations of parallel rate limiting reaction steps are found to explain the observed geometry dependencies: (i) Diffusion through an impurity phase at the TPB in parallel to diffusion of oxygen through platinum - most likely along Pt grain boundaries - as area-related process. (ii) Co-limitation of oxygen diffusion along the Pt|YSZ interface and charge transfer at the interface with a short decay length of the corresponding transmission line (as TPB-related process) in parallel to oxygen diffusion through platinum.

  20. Solution electrostatic levitator for measuring surface properties and bulk structures of an extremely supersaturated solution drop above metastable zone width limit (United States)

    Lee, Sooheyong; Jo, Wonhyuk; Cho, Yong chan; Lee, Hyun Hwi; Lee, Geun Woo


    We report on the first integrated apparatus for measuring surface and thermophysical properties and bulk structures of a highly supersaturated solution by combining electrostatic levitation with real-time laser/x-ray scattering. Even today, a proper characterization of supersaturated solutions far above their solubility limits is extremely challenging because heterogeneous nucleation sites such as container walls or impurities readily initiate crystallization before the measurements can be performed. In this work, we demonstrate simultaneous measurements of drying kinetics and surface tension of a potassium dihydrogen phosphate (KH2PO4) aqueous solution droplet and its bulk structural evolution beyond the metastable zone width limit. Our experimental finding shows that the noticeable changes of the surface properties are accompanied by polymerizations of hydrated monomer clusters. The novel electrostatic levitation apparatus presented here provides an effective means for studying a wide range of highly concentrated solutions and liquids in deep metastable states.

  1. Optical and terahertz measurement techniques for flat-faced pharmaceutical tablets: a case study of gloss, surface roughness and bulk properties of starch acetate tablets

    International Nuclear Information System (INIS)

    Juuti, M; Tuononen, H; Kontturi, V; Peiponen, K-E; Prykäri, T; Alarousu, E; Myllylä, R; Kuosmanen, M; Ketolainen, J


    Surface and bulk properties of flat-faced starch acetate tablets were studied. For surface quality inspection optical coherence tomography and recently developed diffractive glossmeter were utilized. Both these optical devices together provide local information on surface roughness and gloss of a tablet over a measured area. The concepts of mean topography and mean gloss profile for surface quality of a tablet are introduced. It was observed that the surface quality of the tablet varies, and compression at high pressure may not guarantee a good surface quality of the tablet. Using novel statistical parameters for gloss and relevant surface roughness parameter, it is possible to get more comprehensive quantitative data on the surface condition of a tablet. THz spectrometer was utilized for detection of THz pulse delay in transmission measurement mode from the tablets. The delay time and thickness ratio of the tablet are consistent with the porosity of the tablet as a function of compression pressure. We suggest that the multimeasurement scheme using three different devices helps tablet makers to better assess bulk and surface quality of their products

  2. 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.


    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)

  3. Observation of cyclotron resonance and electron-phonon coupling in surface states of the bulk-insulating topological insulator Cu0.02Bi2Se3

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Liang [Johns Hopkins Univ., Baltimore, MD (United States). The Inst. of Quantum Matter; Tse, Wang-Kong [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Morris, C. M. [Johns Hopkins Univ., Baltimore, MD (United States). The Inst. of Quantum Matter; Brahlek, M. [Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy; Koirala, N. [Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy; Oh, S. [Rutgers Univ., Piscataway, NJ (United States). Dept. of Physics and Astronomy; Armitage, N. P. [Johns Hopkins Univ., Baltimore, MD (United States). The Inst. of Quantum Matter


    We have utilized magneto-optical time-domain spectroscopy to investigate the low frequency optical response of topological insulator Cu0.02Bi2Se3 and Bi2Se3 films. With both field and frequency depedence, such experiments give sufficient information to measure the mobility and carrier density of multiple conduction channels simultaneously. We observe sharp cyclotron resonances (CRs) in both samples. The small amount of Cu substitution into the Cu0.02Bi2Se3 induces a true bulk insulator with only a single conduction channel with total sheet carrier density 4.9 x 1012/cm2 and mobility as large as 4000 cm2/V s. This is consistent with pure topological surface state (TSSs) conduction with a chemical potential 150 meV above the Dirac point. Hence, a true topological insulator with an insulating bulk is realized. The CR broadens at high fields, an e ect that we attribute to an electron-phonon interaction. This assignment is supported by an extended Drude model analysis on the zero field data. In contrast to Cu0.02Bi2Se3, two charge channels were observed in normal Bi2Se3 films. We demonstrate a method to distinguish between the dominant TSSs and trivial bulk/2DEG states. The dominant channel exhibits a CR with a carrier density of ~2.0 x 1013/cm2 and mobility ~3200 cm2/V s, consistent with TSSs with a chemical potential ~350meV above the Dirac point.

  4. Laboratory Performance of Five Selected Soil Moisture Sensors Applying Factory and Own Calibration Equations for Two Soil Media of Different Bulk Density and Salinity Levels (United States)

    Matula, Svatopluk; Báťková, Kamila; Legese, Wossenu Lemma


    Non-destructive soil water content determination is a fundamental component for many agricultural and environmental applications. The accuracy and costs of the sensors define the measurement scheme and the ability to fit the natural heterogeneous conditions. The aim of this study was to evaluate five commercially available and relatively cheap sensors usually grouped with impedance and FDR sensors. ThetaProbe ML2x (impedance) and ECH2O EC-10, ECH2O EC-20, ECH2O EC-5, and ECH2O TE (all FDR) were tested on silica sand and loess of defined characteristics under controlled laboratory conditions. The calibrations were carried out in nine consecutive soil water contents from dry to saturated conditions (pure water and saline water). The gravimetric method was used as a reference method for the statistical evaluation (ANOVA with significance level 0.05). Generally, the results showed that our own calibrations led to more accurate soil moisture estimates. Variance component analysis arranged the factors contributing to the total variation as follows: calibration (contributed 42%), sensor type (contributed 29%), material (contributed 18%), and dry bulk density (contributed 11%). All the tested sensors performed very well within the whole range of water content, especially the sensors ECH2O EC-5 and ECH2O TE, which also performed surprisingly well in saline conditions. PMID:27854263

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

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas


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

  6. 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.


    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)

  7. Characterization of grafting density and binding efficiency of DNA and proteins on gold surfaces. (United States)

    Castelino, Kenneth; Kannan, Balaji; Majumdar, Arun


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

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

    International Nuclear Information System (INIS)

    Moraga, L.A.; Martinez, G.


    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

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

    NARCIS (Netherlands)

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


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

  10. Determining the spatial variability of wetland soil bulk density, organic matter, and the conversion factor between organic matter and organic carbon across coastal Louisiana, U.S.A. (United States)

    Wang, Hongqing; Piazza, Sarai C.; Sharp, Leigh A.; Stagg, Camille L.; Couvillion, Brady R.; Steyer, Gregory D.; McGinnis, Thomas E.


    Soil bulk density (BD), soil organic matter (SOM) content, and a conversion factor between SOM and soil organic carbon (SOC) are often used in estimating SOC sequestration and storage. Spatial variability in BD, SOM, and the SOM–SOC conversion factor affects the ability to accurately estimate SOC sequestration, storage, and the benefits (e.g., land building area and vertical accretion) associated with wetland restoration efforts, such as marsh creation and sediment diversions. There are, however, only a few studies that have examined large-scale spatial variability in BD, SOM, and SOM–SOC conversion factors in coastal wetlands. In this study, soil cores, distributed across the entire coastal Louisiana (approximately 14,667 km2) were used to examine the regional-scale spatial variability in BD, SOM, and the SOM–SOC conversion factor. Soil cores for BD and SOM analyses were collected during 2006–09 from 331 spatially well-distributed sites in the Coastwide Reference Monitoring System network. Soil cores for the SOM–SOC conversion factor analysis were collected from 15 sites across coastal Louisiana during 2006–07. Results of a split-plot analysis of variance with incomplete block design indicated that BD and SOM varied significantly at a landscape level, defined by both hydrologic basins and vegetation types. Vertically, BD and SOM varied significantly among different vegetation types. The SOM–SOC conversion factor also varied significantly at the landscape level. This study provides critical information for the assessment of the role of coastal wetlands in large regional carbon budgets and the estimation of carbon credits from coastal restoration.

  11. Effects of graphite doping on critical current density and microstructure of MgB{sub 2} bulks by an improved Mg-diffusion method

    Energy Technology Data Exchange (ETDEWEB)

    Pan, X.F. [Key Laboratory of Magnetic Levitation and Maglev Trains (Ministry of Education of China), Superconductivity R and D Center (SRDC), Mail Stop 165, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Zhao, Y. [Key Laboratory of Magnetic Levitation and Maglev Trains (Ministry of Education of China), Superconductivity R and D Center (SRDC), Mail Stop 165, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); School of Materials Science and Engineering, University of New South Wales, Sydney 2052, NSW (Australia)], E-mail:; Feng, Y. [Northwest Institute for Nonferrous Metal Research, P.O. Box 51, Xi' an, Shaanxi 710016 (China); Western Superconductivity Technology Company, Xi' an (China); Yang, Y. [Key Laboratory of Magnetic Levitation and Maglev Trains (Ministry of Education of China), Superconductivity R and D Center (SRDC), Mail Stop 165, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Cheng, C.H. [Key Laboratory of Magnetic Levitation and Maglev Trains (Ministry of Education of China), Superconductivity R and D Center (SRDC), Mail Stop 165, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); School of Materials Science and Engineering, University of New South Wales, Sydney 2052, NSW (Australia)


    abstract: A series of graphite-doped MgB{sub 2} bulks with high density have been successfully prepared by an improved Mg-diffusion method in ambient pressure. The effects of graphite doping on lattice parameters, T{sub c}, J{sub c} and microstructure of MgB{sub 2} have been investigated. The results show that compared to the nano-C-doped or CNTs-doped MgB{sub 2}, C is not easy to substitute B in graphite-doped MgB{sub 2}. However, at the same C content, the graphite-doped MgB{sub 2} has a higher J{sub c}. At 10 K and self-field, the J{sub c} for MgB{sub 1.985}C{sub 0.015} reaches 0.58 MA/cm{sup 2}. For the MgB{sub 1.945}C{sub 0.055}, at 5 K, 7 T and 10 K, 6 T the J{sub c} achieves 10,000 A/cm{sup 2} which is two orders of magnitude higher than that for the undoped sample. In addition to improving electron scattering and intergranular connectivity, the unreacted graphite in the graphite-doped MgB{sub 2} is proposed to be responsible to the excellent J{sub c} properties of MgB{sub 2} in high fields, due to depressed grain growth and enhanced grain boundary flux pinning.

  12. Kinetics of electrochemically controlled surface reactions on bulk and thin film metals studied with Fourier transform impedance spectroscopy and surface plasmon resonance techniques (United States)

    Assiongbon, Kankoe A.


    In the work presented in this thesis, the surface sensitive electrochemical techniques of cyclic voltametry (CV), potential step (PS) and Fourier transform impedance spectroscopy (FT-EIS), as well as the optical technique of surface plasmon resonance (SPR), were used to probe a wide variety of surface processes at various metal/liquid interface. Three polycrystalline metals (Au, Ta and Cu) and a Cr-coated gold film were used for these studies in different aqueous environments. A combination of CV with FT-EIS and PS was used to investigate electronic and structural proprieties of a modified bulk electrode of Au. This experimental system involved under potential deposition (UPD) of Bi3+ on Au in a supporting aqueous electrolyte containing ClO-4 . UPD range of Bi3+ was determined, and adsorption kinetics of Bi3+ in the presence of coadsorbing anion, ClO-4 were quantified. Potentiodynamic growth of oxide films of Ta in the following electrolytes NaNO3, NaNO3 + 5wt% H2O2, NaOH and NaOH + 5wt% H2O2 had been investigated. The oxide films were grown in the range -0.1 → +0.4V (high electric field) at a scan rate of 10 mV/s. Time resolved A.C. impedance spectroscopy measurements in the frequency range (0.1--20 KHz) were performed to characterize the surface reactions of oxide formation. The results are interpreted in terms of charge conductivity O2- through the oxide film, and disintegration of H2O2 into OH-. In a high pH medium (pH 12), dissociation of H2O2 was catalytically enhanced. This led to destabilization of the electrogenerated tantalum oxide surface film in the form of a soluble hexatantalate species. In contrast with the electrolytes, NaNO3, NaNO3 + 5wt% H2O2, NaOH, where only the oxide growth was observed, the A.C. impedance spectroscopy measurements in NaOH + 5wt% H 2O2 showed competition between oxide formation and its removal. These results are relevant for chemical slurry design in chemical mechanical polishing (CMP) of Ta. Further investigations were

  13. 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)


    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.

  14. 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


    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

  15. Temperature-dependent surface density of alkylthiol monolayers on gold nanocrystals (United States)

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


    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.

  16. Densidade relativa ótima de Latossolos Vermelhos para a produtividade de soja Optimal relative bulk density for soybean yield in Oxisols

    Directory of Open Access Journals (Sweden)

    Amauri Nelson Beutler


    Full Text Available A compactação do solo tem causado decréscimos na produtividade de soja, e os valores de densidade do solo a partir dos quais a produtividade decresce são pouco conhecidos. Assim, este trabalho objetivou avaliar a produtividade de soja (cv. Embrapa 48 em relação à densidade relativa (Dsr de Latossolo Vermelho textura média (LVd e argilosa (LVef. Em 2001/2002, foi realizado um experimento em casa de vegetação, com amostras coletadas nos dois solos na camada de 0,0-0,2 m, peneirados a 4,0 mm, adubados e compactados em camadas de 3,0 cm, em vasos de 20 cm de altura e 25 cm de diâmetro. Foram estabelecidos quatro níveis de compactação e dois de água no solo (tensão de 0,01 e 0,05 MPa, com três repetições. A soja foi semeada em novembro (duas plantas por vaso e irrigada duas vezes ao dia. No segundo experimento, no campo (2002/2003, utilizou-se apenas o LVd que foi compactado por meio de passadas de trator com quatro pneus de mesma largura, estabelecendo-se cinco níveis de compactação, com quatro repetições. A soja foi semeada, em dezembro de 2002, no espaçamento de 0,45 m entre linhas e 20 plantas por metro. Foram determinadas a densidade do solo (Ds e a Ds máxima pelo teste de Proctor, sendo a Dsr obtida por divisão da Ds pela Ds máxima. Na colheita, foi avaliada a produtividade de grãos. A Dsr ótima para a produtividade de soja, em casa de vegetação, foi superior no Latossolo Vermelho eutroférrico argiloso (0,84, comparada à do Latossolo Vermelho caulinítico de textura média (0,75, na tensão de água no solo de 0,01 MPa. No campo, a Dsr ótima para soja foi de 0,80.Soil compaction has led to reduced soybean yields, but the critical bulk density above which the yield decreases are poorly documented. Thus, this work aimed to evaluate the soybean yield (cv. Embrapa 48 in relation to the relative bulk density (Dsr of a sandy loam (LVd and a clayey Oxisol (LVef. A greenhouse experiment was carried out in 2001/02 with

  17. Distinct effects of Cr bulk doping and surface deposition on the chemical environment and electronic structure of the topological insulator Bi2Se3 (United States)

    Yilmaz, Turgut; Hines, William; Sun, Fu-Chang; Pletikosić, Ivo; Budnick, Joseph; Valla, Tonica; Sinkovic, Boris


    In this report, it is shown that Cr doped into the bulk and Cr deposited on the surface of Bi2Se3 films produced by molecular beam epitaxy (MBE) have strikingly different effects on both the electronic structure and chemical environment. Angle resolved photoemission spectroscopy (ARPES) shows that Cr doped into the bulk opens a surface state energy gap which can be seen at room temperature; much higher than the measured ferromagnetic transition temperature of ≈10 K. On the other hand, similar ARPES measurements show that the surface states remain gapless down to 15 K for films with Cr surface deposition. In addition, core-level photoemission spectroscopy of the Bi 5d, Se 3d, and Cr 3p core levels show distinct differences in the chemical environment for the two methods of Cr introduction. Surface deposition of Cr results in the formation of shoulders on the lower binding energy side for the Bi 5d peaks and two distinct Cr 3p peaks indicative of two Cr sites. These striking differences suggests an interesting possibility that better control of doping at only near surface region may offer a path to quantum anomalous Hall states at higher temperatures than reported in the literature.

  18. Adsorption and combing of DNA on HOPG surfaces of bulk crystals and nanosheets: application to the bridging of DNA between HOPG/Si heterostructures

    International Nuclear Information System (INIS)

    Rose, F; Martin, P; Fujita, H; Kawakatsu, H


    Controlled and reproducible combing of λ-phage DNA molecules can be realized in predetermined orientations on highly oriented pyrolitic graphite (HOPG) surfaces. Observations by atomic force microscopy (AFM) show that DNA adsorption onto HOPG surfaces leads to different hierarchical organizations such as balls, networks, films, and fractal structures. HOPG nanosheets (3.5-100 nm thick) were created by simply rubbing a HOPG crystal onto a silicon oxide surface, and then patterned with a focused ion beam (FIB) to fabricate HOPG/Si heterostructures (arrays of silicon micropillars and microtracks decorated on their top surface with HOPG nanosheets). The surface reactivity of HOPG nanosheets toward DNA is found to be the same as of HOPG bulk crystals. Finally, combing is used to attach and suspend bundles of approximately 20-50 DNA molecules between HOPG/Si heterostructures

  19. A photoemission moments model using density functional and transfer matrix methods applied to coating layers on surfaces: Theory (United States)

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


    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.

  20. The impact of agriculture terraces on soil organic matter, aggregate stability, water repellency and bulk density. A study in abandoned and active farms in the Sierra de Enguera, Eastern Spain. (United States)

    Cerdà, Artemi; Burguet, Maria; Keesstra, Saskia; Prosdocimi, Massimo; Di Prima, Simone; Brevik, Erik; Novara, Agata; Jordan, Antonio; Tarolli, Paolo


    Soil erosion, land degradation, lack of organic matter, erodible soils, rock outcrops… are a consequence of the human abuse and misuse of the soil resources. And this is a worldwide environmental issue (Novara et al., 2011; Vanlauwe et al., 2015; Musinguzi et al., 2015; Pereira et al., 2015; Mwagno et al., 2016). Agriculture terraces are a strategy to reduce the soil erosion, improve the soil fertility and allow the ploughing (Cerdà et al., 2010; Li et al., 2014). Although this idea is well accepted there are few scientific evidences that demonstrate that soils in the terraced areas are more stable, fertile and sustainable that the soil in non terraced areas. In fact, the ploughing in comparison to the abandoned or not ploughed land results in the soil degradation (Lieskovský and Kenderessy, 2014; Gao et al., 2015; Parras-Alcántara et al., 2014). This is mainly due to the lack of vegetation that increase the surface runoff (Cerdà et al., 1998; Keesstra et al., 2007). And why is necessary to develop also in terraced landscapes soil erosion control strategies (Mekonnen et al., 2015a; Mekonnen et al., 2015b; Prosdocimi et al., 2016). Our objective was to assess the soil organic matter content (Walkley and Black, 1934), the soil bulk density (ring method), the aggregate stabilility (drop impact) and the water repellency (Water Drop Penetration Time test) in four study sites in the Sierra de Enguera. Two sites were terraced: one abandoned 40 years before the measurements and the other still active with olive crops. And two control sites non-terraced. We used the paired plot strategy to compare the impact of terracing and abandonment. At each site we collected randomly 50 soil samples at 0-2 cm, 4-6 and 8-10 cm depth. At each sampling point 100 WDPT measurements where carried out, and one sample for the bulk density, and one for the organic matter, and one for the soil aggregate stability were collected. The soil surface samples shown the largest differences. The

  1. Diffuse Surface Scattering in the Plasmonic Resonances of Ultralow Electron Density Nanospheres. (United States)

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


    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.

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  3. Surface density of dark matter haloes on galactic and cluster scales (United States)

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


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

  4. Surface and bulk effects of K in Cu 1-x K x In 1-y Ga y Se 2 solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Muzzillo, Christopher P.; Anderson, Timothy J.


    Two strategies for enhancing photovoltaic (PV) performance in chalcopyrite solar cells were investigated: Cu1-xKxIn1-yGaySe2 absorbers with low K content (K/(K+Cu), or x ~ 0.07) distributed throughout the bulk, and CuIn1-yGaySe2 absorbers with KIn1-yGaySe2 grown on their surfaces. Distributing K throughout the bulk absorbers improved power conversion efficiency, open-circuit voltage (VOC) and fill factor (FF) for Ga/(Ga+In) of 0, 0.3 and 0.5. Surface KIn1-yGaySe2 and bulk x ~ 0.07 Cu1-xKxIn1-yGaySe2 films with Ga/(Ga+In), or y of 0.3 and 0.5 also had improved efficiency, VOC, and FF, relative to CuIn1-yGaySe2 baselines. On the other hand, y ~ 1 absorbers did not benefit from K introduction. Similar to Cu1-xKxInSe2, the formation of Cu1-xKxGaSe2 alloys was favored at low temperatures and high Na supply by the substrate, relative to the formation of mixed-phase CuGaSe2 + KGaSe2. KIn1-yGaySe2 alloys were grown for the first time, as evidenced by X-ray diffraction and ultraviolet/visible spectroscopy. For all Ga/(Ga+In) compositions, the surface KIn1-yGaySe2 absorbers had superior PV performance in buffered and buffer-free devices. However, the bulk x ~ 0.07 absorbers only outperformed the baselines in buffered devices. The data demonstrate that KIn1-yGaySe2 passivates the surface of CuIn1-yGaySe2 to increase efficiency, VOC, and FF, while bulk Cu1-xKxIn1-yGaySe2 absorbers with x ~ 0.07 enhance efficiency, VOC, and FF by some other mechanism.


    Energy Technology Data Exchange (ETDEWEB)

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


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

  6. 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.


    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)

  7. Calculation of the surface potential and surface charge density by measurement of the three-phase contact angle. (United States)

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


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

  8. Probing the spectral density of the surface electromagnetic fields through scattering of waveguide photons. (United States)

    Chen, Guang-Yin


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

  9. Novel approach for a PTX/VEGF dual drug delivery system in cardiovascular applications-an innovative bulk and surface drug immobilization. (United States)

    Wulf, Katharina; Teske, Michael; Matschegewski, Claudia; Arbeiter, Daniela; Bajer, Dalibor; Eickner, Thomas; Schmitz, Klaus-Peter; Grabow, Niels


    The successive incorporation of several drugs into the polymeric bulk of implants mostly results in loss of considerable quantity of one drug, and/or the loss in quality of the coating and also in changes of drug release time points. A dual drug delivery system (DDDS) based on poly-L-lactide (PLLA) copolymers combining the effective inhibition of smooth muscle cell proliferation while simultaneously promoting re-endothelialization was successfully developed. To overcome possible antagonistic drug interactions and the limitation of the polymeric bulk material as release system for dual drugs, a novel concept which combines the bulk and surface drug immobilization for a DDDS was investigated. The advantage of this DDDS is that the bulk incorporation of fluorescein diacetate (FDAc) (model drug for paclitaxel (PTX)) via spray coating enhanced the subsequent cleavable surface coupling of vascular endothelial growth factor (VEGF) via the crosslinker bissulfosuccinimidyl suberate (BS 3 ). In the presence of the embedded FDAc, the VEGF loading and release are about twice times higher than in absence. Furthermore, the DDDS combines the diffusion drug delivery (FDAc or PTX) and the chemical controlled drug release, VEGF via hydrolysable ester bonds, without loss in quantity and quality of the drug release curves. Additionally, the performed in vitro biocompatibility study showed the bimodal influences of PTX and VEGF on human endothelial EA.hy926 cells. In conclusion, it was possible to show the feasibility to develop a novel DDDS which has a high potential for the medical application due to the possible easy and short modification of a polymer-based PTX delivery system.

  10. Surface and bulk spin-wave resonances in La{sub 0.7}Mn{sub 1.3}O{sub 3} films

    Energy Technology Data Exchange (ETDEWEB)

    Dyakonov, V. [Donetsk Physics and Technology Institute, National Academy of Sciences of Ukraine, Donetsk (Ukraine); Institute of Physics, Polish Academy of Sciences, Warsaw (Poland); Prohorov, A.; Shapovalov, V.; Krivoruchko, V.; Pashchenko, V.; Zubov, E.; Mihailov, V. [Donetsk Physics and Technology Institute, National Academy of Sciences of Ukraine, Donetsk (Ukraine); Aleshkevych, P.; Berkowski, M.; Piechota, S.; Szymczak, H. [Institute of Physics, Polish Academy of Sciences, Warsaw (Poland)


    In this work, we present the measurements of exchange-dominated nonpropagating surface and bulk spin-wave modes in the La-deficient epitaxial La{sub 0.7}Mn{sub 1.3}O{sub 3} films prepared by dc-magnetron sputtering. The angular and temperature dependences of the modes observed are discussed. The main result obtained is the observation of the spin-wave resonance (SWR) consisting of a series (17) of well resolved standing spin-wave modes in the perpendicular external magnetic field geometry. The surface spin-wave modes have been observed in manganites for the first time. As the magnetization is rotated out of perpendicular to the film surface, a 'critical angle', {phi}{sub cr}, is fixed, at which the surface and first spin-wave modes have been transformed into the uniform mode. It is shown that only the uniform mode exists in the region 0<{phi}<{phi}{sub cr}. The surface mode data are consistent with the surface-inhomogeneity model in which the surface-anisotropy field acts on the surface spin. Possible origins of the surface anisotropy are discussed. Based on the temperature and angular dependences of SWR spectra, the main microscopic parameters (the spin-wave stiffness, exchange constant and g-factor value) are established. (author)

  11. Polymer dynamics near the surface and in the bulk of poly(tetrafluoroethylene) probed by zero-field muon-spin-relaxation spectroscopy. (United States)

    McKenzie, Iain; Salman, Zaher; Giblin, Sean R; Han, Yun Yu; Leach, Gary W; Morenzoni, Elvezio; Prokscha, Thomas; Suter, Andreas


    The results of many experiments on polymers such as polystyrene indicate that the polymer chains near a free surface exhibit enhanced dynamics when compared with the bulk. We have investigated whether this is the case for poly(tetrafluoroethylene) (PTFE) by using zero-field muon-spin-relaxation spectroscopy to characterize a local probe, the F-Mu(+)-F state, which forms when spin-polarized positive muons are implanted in PTFE. Low-energy muons (implantation energies from 2.0 to 23.0 keV) were used to study the F-Mu(+)-F state between ∼ 23 and 191 nm from the free surface of PTFE. Measurements were also made with surface muons (4.1 MeV) where the mean implantation depth is on the order of ∼ 0.6 mm. The relaxation rate of the F-Mu(+)-F state up to ∼ 150 K was found to be significantly higher for muons implanted at 2.0 keV than for higher implantation energies, which suggests that the polymer chains in a region on the order of a few tens of nanometers from the free surface are more mobile than those in the bulk.

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

    Energy Technology Data Exchange (ETDEWEB)

    Zorn, Gilad, E-mail:; 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: [Department of Chemistry, Portland State University, Portland, Oregon 97207-0751 (United States)


    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.

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

    International Nuclear Information System (INIS)

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


    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. Surface tension and density of binary lead and lead-free Sn-based solders (United States)

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


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

  15. 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


    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.

  16. High-Resolution Sedimentation Rates at IODP Sites U1424 and U1427 since the late Pliocene from spectral-analyzing GRA Bulk Density and RGB Color Profiles (United States)

    Gorgas, Thomas; Irino, Tomohisa; Tada, Ryuji


    Sedimentation Rates (SRs) for IODP Sites U1424 (lat/lon coordinates: 40o11.40'N, 138o13.90'E; water depth: 2808 mbsl) and U1427 (lat/lon coordinates: 35o57.92'N, 134o26.06'E; water depth: 330 mbsl) were calculated by performing spectral analysis in the depth domain on both RGB color and Gamma-Ray-Attenuation (GRA) bulk density data. Inversion and integration of SRs versus depth from spectral analysis yielded detailed SR profiles in both time and depth domains. Our results show a greater variability in calculated SRs and differed from those established through coarse-scaled biostratigraphy and paleo-magnetic data. Our data analyses produces pulses of distinct high SRs for certain depth/age intervals at both sites, with time lags for such features possibly due to variable oceanographic conditions near-shore for Site U1427 versus those at Site U1424 further offshore. Both GRA and RGB profiles reveal a distinct periodicity in the waveband of Milankovitch cycles and other prominent periodicities in the 10-to-1ky period range. This observation suggests climate variabilities and trends in SRs responding to insolation patterns during the past 1 Myr at both sites and extending to 4.5 Myr for Site U1424. With only few identified eccentricity (100ky) cycle segments throughout the entire normalized spectral amplitude profile, our high-resolution Age-Depth model was tuned to obliquity (41ky) and precessional (19-23ky) cycles to achieving a strong fit with corresponding low-resolution models based on biostratigraphy, paleo-magnetic and, at least for Site U1424, augmenting volcanostratigraphy data. According to our Age-Depth models, relatively low SRs occur when evolutive amplitude spectra are dominated by periods in the range of obliquity and eccentricity. In contrast, significant SR peaks at both sites often occur when strong precessional amplitudes coexist with all other cycles. Lower SRs at Site U1424 have been interpreted to reflect a decrease in diatom flux and relative

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

    International Nuclear Information System (INIS)

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


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

  18. Single-Step Fabrication of High-Density Microdroplet Arrays of Low-Surface-Tension Liquids. (United States)

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


    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.

  19. 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


    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

  20. 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


    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.

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

    NARCIS (Netherlands)

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


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

  2. Functional mapping of the pelvic floor and sphincter muscles from high-density surface EMG recordings. (United States)

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


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

  3. Surface density: a new parameter in the fundamental metallicity relation of star-forming galaxies (United States)

    Hashimoto, Tetsuya; Goto, Tomotsugu; Momose, Rieko


    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.

  4. The Minimum-Mass Surface Density of the Solar Nebula using the Disk Evolution Equation (United States)

    Davis, Sanford S.


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

  5. Inhomogeneity of surface magnetic field over a NdFeB guideway and its influence on levitation force of the HTS bulk maglev system

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Longcai [Applied Superconductivity Laboratory, Southwest Jiaotong University, P.O. Box 152, Chengdu 610031 (China)]. E-mail:; Wang Jiasu [Applied Superconductivity Laboratory, Southwest Jiaotong University, P.O. Box 152, Chengdu 610031 (China); He Qingyong [Applied Superconductivity Laboratory, Southwest Jiaotong University, P.O. Box 152, Chengdu 610031 (China); Zhang Jianghua [Applied Superconductivity Laboratory, Southwest Jiaotong University, P.O. Box 152, Chengdu 610031 (China); Wang Suyu [Applied Superconductivity Laboratory, Southwest Jiaotong University, P.O. Box 152, Chengdu 610031 (China)


    Superconducting maglev vehicle system was one of the most promising applications of HTS bulks. The NdFeB guideway in this system was composed of many NdFeB permanent magnets and screws, so the air gaps (airgaps) between two permanent magnets and the screws would result in the inhomogeneity of the surface magnetic field. In this paper, we studied the magnetic inhomogeneity over the permanent magnet guideway (PMG) used in high-temperature superconducting (HTS) maglev vehicle system and its influence on the levitation force of the HTS bulk. Firstly, we measured the transverse magnetic field above the airgap, the screw and the place under where there was no airgap and screw. It was found that the magnetic field 10 mm above the guideway was roughly uniform. Secondly, we investigated the influence of the magnetic inhomogeneity of the PMG on levitation force of the bulk superconductor. From the experiment results, we found that the influence was very small, and would be ignored. Therefore, we could conclude that the PMG made by this method satisfied the requirements of the HTS maglev vehicle system in a quasi-static state.

  6. Superionic Conductivity of Sm3+, Pr3+, and Nd3+ Triple-Doped Ceria through Bulk and Surface Two-Step Doping Approach. (United States)

    Liu, Yanyan; Fan, Liangdong; Cai, Yixiao; Zhang, Wei; Wang, Baoyuan; Zhu, Bin


    Sufficiently high oxygen ion conductivity of electrolyte is critical for good performance of low-temperature solid oxide fuel cells (LT-SOFCs). Notably, material conductivity, reliability, and manufacturing cost are the major barriers hindering LT-SOFC commercialization. Generally, surface properties control the physical and chemical functionalities of materials. Hereby, we report a Sm 3+ , Pr 3+ , and Nd 3+ triple-doped ceria, exhibiting the highest ionic conductivity among reported doped-ceria oxides, 0.125 S cm -1 at 600 °C. It was designed using a two-step wet-chemical coprecipitation method to realize a desired doping for Sm 3+ at the bulk and Pr 3+ /Nd 3+ at surface domains (abbreviated as PNSDC). The redox couple Pr 3+ /Pr 4+ contributes to the extraordinary ionic conductivity. Moreover, the mechanism for ionic conductivity enhancement is demonstrated. The above findings reveal that a joint bulk and surface doping methodology for ceria is a feasible approach to develop new oxide-ion conductors with high impacts on advanced LT-SOFCs.

  7. Bulk dynamics for interfacial growth models


    Lopez, Cristobal; Garrido, Pedro L.; Santos, Francisco de los


    We study the influence of the bulk dynamics of a growing cluster of particles on the properties of its interface. First, we define a general bulk growth model by means of a continuum Master equation for the evolution of the bulk density field. This general model just considers an arbitrary addition of particles (though it can be easily generalized to consider subtraction) with no other physical restriction. The corresponding Langevin equation for this bulk density field is derived where the i...

  8. 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.


    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

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

    Directory of Open Access Journals (Sweden)

    D. V. Duhopel'nikov


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

  10. Characterization of etch pit formation via the Everson-etching method on CdZnTe crystal surfaces from the bulk to the nanoscale

    International Nuclear Information System (INIS)

    Teague, Lucile C.; Duff, Martine C.; Cadieux, James R.; Soundararajan, Raji; Shick, Charles R.; Lynn, Kelvin G.


    A combination of atomic force microscopy, optical microscopy, and mass spectrometry was employed to study CdZnTe crystal surface and used etchant solution following exposure of the CdZnTe crystal to the Everson etch solution. We discuss the results of these studies in relationship to the initial surface preparation methods, the performance of the crystals as radiation spectrometers, the observed etch pit densities, and the chemical mechanism of surface etching. Our results show that the surface features that are exposed to etchants result from interactions with the chemical components of the etchants as well as pre-existing mechanical polishing.

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

    International Nuclear Information System (INIS)

    Yan Pengxun; Yang Size


    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

  12. Estimation of Nanodiamond Surface Charge Density from Zeta Potential and Molecular Dynamics Simulations. (United States)

    Ge, Zhenpeng; Wang, Yi


    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.

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  14. Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study

    Directory of Open Access Journals (Sweden)

    J.M. Ilnytskyi


    Full Text Available I consider a generic coarse-grained model suitable for the study of bulk self-assembly of liquid crystal (LC macromolecules. The cases include LC dendrimers, gold nanoparticles modified by polymer chains with terminating LC groups and oth. The study is focused on the relation between a number of grafted chains, Nch, and the symmetry of the self-assembled bulk phases. Simple space-filling arguments are used first to estimate stability intervals for a rod-like, disc-like and spherulitic conformations in terms of Nch. These are followed by coarse-grained molecular dynamics simulations for both spontaneous and aided self-assembly of LC macromolecules into bulk phases. In spontaneous self-assembly runs, essential coexistence of rod-like and disc-like conformations is observed (via analysis of the histograms for the molecular asphericity in a broad interval of Nch, which prevents formation of defect-free structures. The use of uniaxial and planar aiding fields is found to improve self-assembly into monodomain phases by promoting conformations of respective symmetry. Strong shape-phase relation, observed experimentally, is indicated also by the simulations by the coincidence of the stability intervals for the respective conformations with those for the bulk phases.

  15. Bulk density of an alfisol under cultivation systems in a long-term experiment evaluated with gamma ray computed tomography;Densidade de um planossolo sob sistemas de cultivo por meio da tomografia computadorizada de raios gama

    Energy Technology Data Exchange (ETDEWEB)

    Bamberg, Adilson Luis; Silva, Thiago Rech da, E-mail: [Universidade Federal de Pelotas (UFPel), RS (Brazil). Faculdade de Agronomia Eliseu Maciel], E-mail:; Pauletto, Eloy Antonio; Pinto, Luiz Fernando Spinelli; Lima, Ana Claudia Rodrigues de, E-mail: [Universidade Federal de Pelotas (UFPel), RS (Brazil). Faculdade de Agronomia Eliseu Maciel. Dept. de Solos], E-mail:, E-mail:, E-mail: Gome, E-mail: Algenor da Silv, E-mail: algenor@cpact.embrapa.b [EMBRAPA, Pelotas, RS (Brazil). Centro de Pesquisa Agropecuaria Clima Temperado. Estacao Experimental Terras Baixas; Timm, Luis Carlos, E-mail: [Universidade Federal de Pelotas (UFPel), RS (Brazil). Faculdade de Agronomia Eliseu Maciel. Dept. de Engenharia Rural


    The sustainability of irrigated rice (Oryza sativa L.) in lowland soils is based on the use of crop rotation and succession, which are essential for the control of red and black rice. The effects on the soil properties deserve studies, particularly on soil compaction. The objective of this study was to identify compacted layers in an albaqualf under different cultivation and tillage systems, by evaluating the soil bulk density (Ds) with Gamma Ray Computed Tomography (TC). The analysis was carried out in a long-term experiment, from 1985 to 2004, at an experimental station of EMBRAPA Clima Temperado, Capao do Leao, RS, Brazil, in a random block design with seven treatments, with four replications (T1 - one year rice with conventional tillage followed by two years fallow; T2 - continuous rice under conventional tillage; T4 - rice and soybean (Glycine Max L.) rotation under conventional tillage; T5 - rice, soybean and corn (Zea maize L.) rotation under conventional tillage; T6 - rice under no-tillage in the summer in succession to rye-grass (Lolium multiflorum L.) in the winter; T7 - rice under no-tillage and soybean under conventional tillage rotation; T8 - control: uncultivated soil). The Gamma Ray Computed Tomography method did not identify compacted soil layers under no tillage rice in succession to rye-grass; two fallow years in the irrigated rice production system did not prevent the formation of a compacted layer at the soil surface; and in the rice, soybean and corn rotation under conventional tillage two compacted layers were identified (0.0 to 1.5 cm and 11 to 14 cm), indicating that they may restrict the agricultural production in this cultivation system on Albaqualf soils. (author)

  16. Density-matrix simulation of small surface codes under current and projected experimental noise (United States)

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


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

  17. Investigation of the extent of surface coating via mechanofusion with varying additive levels and the influences on bulk powder flow properties. (United States)

    Zhou, Qi Tony; Qu, Li; Gengenbach, Thomas; Denman, John A; Larson, Ian; Stewart, Peter J; Morton, David A V


    The objective of this study was to investigate if the coating extent created by a mechanofusion process corresponded with observed changes in bulk powder properties. A fine lactose powder (approximate median diameter 20 μm) was dry coated with magnesium stearate using from 0.1 to 5% (w/w) content. An ultra-thin coating layer of magnesium stearate was anticipated, but previous attempts to determine such thin layers on these fine particles have had limited success, with poor resolution. In this study, the surface coating was examined using the state-of-the-art XPS and ToF-SIMS systems. The powder flow was characterized by Carr index and shear cell testing. XPS was successfully applied to demonstrate variations in surface coverage, as a function of additive levels, and indicated near complete coating coverage at additive levels of 1% (w/w) and above. ToF-SIMS results supported such coating coverage assessment, and indicated coating uniformly across the fine particle surfaces. The flow metrics employed could then be related to the coating coverage metrics. The mechanofusion process also modified the apparent surface roughness observed by SEM and BET. It was suggested that the changes in the surface chemical composition exerted a more evident and direct impact on the powder cohesion and flow characteristics than the changes in the surface morphological properties after the mechanofusion in this study. Copyright © 2011 Elsevier B.V. All rights reserved.

  18. A new experimental method for determining liquid density and surface tension (United States)

    Chou, Kjo-Chih; Hu, Jian-Hong


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

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

    International Nuclear Information System (INIS)

    Thirunavukkarasu, G.; Srinivasan, G.J.


    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%

  20. Surface tension and orthobaric densities for vibrating square well dumbbells. I. (United States)

    Chapela, Gustavo A; Alejandre, José


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

  1. Communication: Surface-to-bulk diffusion of isolated versus interacting C atoms in Ni(111) and Cu(111) substrates: A first principle investigation. (United States)

    Harpale, Abhilash; Panesi, Marco; Chew, Huck Beng


    Using first principle calculations, we study the surface-to-bulk diffusion of C atoms in Ni(111) and Cu(111) substrates, and compare the barrier energies associated with the diffusion of an isolated C atom versus multiple interacting C atoms. We find that the preferential Ni-C bonding over C-C bonding induces a repulsive interaction between C atoms located at diagonal octahedral voids in Ni substrates. This C-C interaction accelerates C atom diffusion in Ni with a reduced barrier energy of ∼1 eV, compared to ∼1.4-1.6 eV for the diffusion of isolated C atoms. The diffusion barrier energy of isolated C atoms in Cu is lower than in Ni. However, bulk diffusion of interacting C atoms in Cu is not possible due to the preferential C-C bonding over C-Cu bonding, which results in C-C dimer pair formation near the surface. The dramatically different C-C interaction effects within the different substrates explain the contrasting growth mechanisms of graphene on Ni(111) and Cu(111) during chemical vapor deposition.

  2. Surface and bulk investigation of ZSM5 and Al-MCM-41 usingsynchrotron XPS, XANES, and hexane cracking

    Energy Technology Data Exchange (ETDEWEB)

    Jalil, P.A.; Kariapper, M.S.; Faiz, Z.; Tabet, N.; Hamdan, N.M.; Diaz, J.; Hussain, Z.


    We present a comparative study of ZSM5 and Al-MCM-41 catalysts using spectroscopic and chemical techniques. The analysis of conventional and synchrotron XPS spectra of these catalysts reveals the presence of a topmost surface-related Si peak in addition to the bulkpeak. XANES results suggest structural modification upon heating Al-MCM-41 at 500 C. Depth-resolved XPS data show Al depletion from the surface of Al-MCM-41 in contrast to surface enrichment of Al in ZSM5. These surface modifications could be one of the reasons for the weak acidity of Al-MCM-41 in chemical reactions such as hexane cracking at different temperatures.

  3. Energy-level matching of Fe(III) ions grafted at surface and doped in bulk for efficient visible-light photocatalysts. (United States)

    Liu, Min; Qiu, Xiaoqing; Miyauchi, Masahiro; Hashimoto, Kazuhito


    Photocatalytic reaction rate (R) is determined by the multiplication of light absorption capability (α) and quantum efficiency (QE); however, these two parameters generally have trade-off relations. Thus, increasing α without decreasing QE remains a challenging issue for developing efficient photocatalysts with high R. Herein, using Fe(III) ions grafted Fe(III) doped TiO2 as a model system, we present a novel method for developing visible-light photocatalysts with efficient R, utilizing the concept of energy level matching between surface-grafted Fe(III) ions as co-catalysts and bulk-doped Fe(III) ions as visible-light absorbers. Photogenerated electrons in the doped Fe(III) states under visible-light efficiently transfer to the surface grafted Fe(III) ions co-catalysts, as the doped Fe(III) ions in bulk produced energy levels below the conduction band of TiO2, which match well with the potential of Fe(3+)/Fe(2+) redox couple in the surface grafted Fe(III) ions. Electrons in the surface grafted Fe(III) ions efficiently cause multielectron reduction of adsorbed oxygen molecules to achieve high QE value. Consequently, the present Fe(III)-FexTi1-xO2 nanocomposites exhibited the highest visible-light R among the previously reported photocatalysts for decomposition of gaseous organic compounds. The high R can proceed even under commercial white-light emission diode irradiation and is very stable for long-term use, making it practically useful. Further, this efficient method could be applied in other wide-band gap semiconductors, including ZnO or SrTiO3, and may be potentially applicable for other photocatalysis systems, such as water splitting, CO2 reduction, NOx removal, and dye decomposition. Thus, this method represents a strategic approach to develop new visible-light active photocatalysts for practical uses.

  4. Development of portable superconducting bulk magnet system

    International Nuclear Information System (INIS)

    Saho, N.; Nishijima, N.; Tanaka, H.; Sasaki, A.


    Recently a magnetic drug delivery system (MDDS) has been developing to navigate magnetic seeded drugs around diseased parts of the human body. To improve the magnetic drug delivery performance, a portable high temperature superconducting (HTS) bulk magnet system with high magnetic fields has been developed. This magnet system mainly consists of small bulk high temperature superconductors and a compact cryocooler. The materials of the high temperature superconductor are rare earth 123 single domain compounds (Gd-Ba-Cu-O). The bulk magnet was activated successfully using field-cooling magnetization under the superconducting solenoid magnet. The magnetic flux densities at the surface of the vacuum chambers that contain bulk magnets reached 5.07 T and 6.76 T using the static magnetic fields of 6 T and 10 T superconducting solenoid magnets, respectively. A cryocooler cooled them to 38.1 K and 39.1 K. It was clarified that the magnetic gradient was approximately 10 T/m at a position located 50 mm from the surface of the vacuum chambers.

  5. [INVITED] Recent advances in surface plasmon resonance based fiber optic chemical and biosensors utilizing bulk and nanostructures (United States)

    Gupta, Banshi D.; Kant, Ravi


    Surface plasmon resonance has established itself as an immensely acclaimed and influential optical sensing tool with quintessential applications in life sciences, environmental monitoring, clinical diagnostics, pharmaceutical developments and ensuring food safety. The implementation of sensing principle of surface plasmon resonance employing an optical fiber as a substrate has concomitantly resulted in the evolution of fiber optic surface plasmon resonance as an exceptionally lucrative scaffold for chemical and biosensing applications. This perspective article outlines the contemporary studies on fiber optic sensors founded on the sensing architecture of propagating as well as localized surface plasmon resonance. An in-depth review of the prevalent analytical and surface chemical tactics involved in configuring the sensing layer over an optical fiber for the detection of various chemical and biological entities is presented. The involvement of nanomaterials as a strategic approach to enhance the sensor sensitivity is furnished concurrently providing an insight into the diverse geometrical blueprints for designing fiber optic sensing probes. Representative examples from the literature are discussed to appreciate the latest advancements in this potentially valuable research avenue. The article concludes by identifying some of the key challenges and exploring the opportunities for expanding the scope and impact of surface plasmon resonance based fiber optic sensors.

  6. Evidence for near-Surface NiOOH Species in Solution-Processed NiOx Selective Interlayer Materials: Impact on Energetics and the Performance of Polymer Bulk Heterojunction Photovoltaics

    Energy Technology Data Exchange (ETDEWEB)

    Ratcliff, Erin L.; Meyer, Jens; Steirer, K. Xerxes; Garcia, Andres; Berry, Joseph J.; Ginley, David S.; Olson, Dana C.; Kahn, Antoine; Armstrong, Neal R.


    The characterization and implementation of solution-processed, wide bandgap nickel oxide (NiO{sub x}) hole-selective interlayer materials used in bulk-heterojunction (BHJ) organic photovoltaics (OPVs) are discussed. The surface electrical properties and charge selectivity of these thin films are strongly dependent upon the surface chemistry, band edge energies, and midgap state concentrations, as dictated by the ambient conditions and film pretreatments. Surface states were correlated with standards for nickel oxide, hydroxide, and oxyhydroxide components, as determined using monochromatic X-ray photoelectron spectroscopy. Ultraviolet and inverse photoemission spectroscopy measurements show changes in the surface chemistries directly impact the valence band energies. O₂-plasma treatment of the as-deposited NiO{sub x} films was found to introduce the dipolar surface species nickel oxyhydroxide (NiOOH), rather than the p-dopant Ni₂O₃, resulting in an increase of the electrical band gap energy for the near-surface region from 3.1 to 3.6 eV via a vacuum level shift. Electron blocking properties of the as-deposited and O₂-plasma treated NiO{sub x} films are compared using both electron-only and BHJ devices. O₂-plasma-treated NiO{sub x} interlayers produce electron-only devices with lower leakage current and increased turn on voltages. The differences in behavior of the different pretreated interlayers appears to arise from differences in local density of states that comprise the valence band of the NiO{sub x} interlayers and changes to the band gap energy, which influence their hole-selectivity. The presence of NiOOH states in these NiO{sub x} films and the resultant chemical reactions at the oxide/organic interfaces in OPVs is predicted to play a significant role in controlling OPV device efficiency and lifetime.

  7. High-Performance Supercapacitor of Functionalized Carbon Fiber Paper with High Surface Ionic and Bulk Electronic Conductivity: Effect of Organic Functional Groups

    International Nuclear Information System (INIS)

    Suktha, Phansiri; Chiochan, Poramane; Iamprasertkun, Pawin; Wutthiprom, Juthaporn; Phattharasupakun, Nutthaphon; Suksomboon, Montakan; Kaewsongpol, Tanon; Sirisinudomkit, Pichamon; Pettong, Tanut; Sawangphruk, Montree


    Highlights: • A supercapacitor of organic functionalized carbon fiber paper (f-CFP) exhibits high areal and volumetric capacitances. • The performance of the supercapacitor depends on the organic functional group on the surface of the f-CFP. • Hydroxyl and carboxylic groups modified on the surface of f-CFP have higher pseudocapacitive property than amide and amine functional groups. • The f-CFP exhibits high surface ionic and bulk electrical conductivities. - Abstract: Although carbon fiber paper (CFP) or nonwovens are widely used as a non-corrosive and conductive substrate or current collector in batteries and supercapacitors as well as a gas diffusion layer in proton exchange membrane fuel cells, the CFP cannot store charges due to its poor ionic conductivity and its hydrophobic surface. In this work, the chemically functionalized CFP (f-CFP) consisting of hydroxyl and carboxylic groups on its surface was produced by an oxidation reaction of CFP in a mixed concentrated acid solution of H 2 SO 4 :HNO 3 (3:1 v/v) at 60 °C for 1 h. Other amide and amine groups modified CFP were also synthesized for comparison using a dehydration reaction of carboxylic modified CFP with ethylenediamine and n-butylamine. Interestingly, it was found that hydroxyl and carboxylic groups modified CFP behave as a pseudocapacitor electrode, which can store charges via the surface redox reaction in addition to electrochemical double layer capacitance. The aqueous-based supercapacitor of f-CFP has high areal, volumetric, and specific energy (49.0 μW.h/cm 2 , 1960 mW.h/L, and 5.2 W.h/Kg) and power (3.0 mW/cm 2 , 120 W/L, and 326.2 W/Kg) based on the total geometrical surface area and volume as well as the total weight of positive and negative electrodes. High charge capacity of the f-CFP stems from high ionic charge and pseudocapacitive behavior due to hydroxyl and carboxylic groups on its surface and high bulk electronic conductivity (2.03 mS/cm) due to 1D carbon fiber paper. The

  8. Simultaneous measurements of work function and H‒ density including caesiation of a converter surface (United States)

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


    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.

  9. 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:; Mahdavi, Mina [University of Mississippi, Department of Chemical Engineering (United States); Al-Ostaz, Ahmed [University of Mississippi, Department of Civil Engineering (United States)


    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.

  10. Ab initio density functional theory study of non-polar (101¯0), (112¯0) and semipolar (202¯1) GaN surfaces

    International Nuclear Information System (INIS)

    Mutombo, P.; Romanyuk, O.


    The atomic structures of non-polar GaN(101 ¯ 0), (112 ¯ 0) and semipolar GaN(202 ¯ 1), (202 ¯ 1 ¯ ) surfaces were studied using ab initio calculations within density functional theory. The bulk-like truncated (1 × 1) structure with buckled Ga-N or Ga-Ga dimers was found stable on the non-polar GaN(101 ¯ 0) surface in agreement with previous works. Ga-N heterodimers were found energetically stable on the GaN(112 ¯ 0)-(1 × 1) surface. The formation of vacancies and substitution site defects was found unfavorable for non-polar GaN surfaces. Semipolar GaN(202 ¯ 1)-(1 × 1) surface unit cells consist of non-polar (101 ¯ 0) and semipolar (101 ¯ 1) nano-facets. The (101 ¯ 1) nano-facets consist of two-fold coordinated atoms, which form N-N dimers within a (2 × 1) surface unit cell on a GaN(202 ¯ 1) surface. Dimers are not formed on the GaN(202 ¯ 1 ¯ ) surface. The stability of the surfaces with single (101 ¯ 0) or (101 ¯ 1) nano-facets was analyzed. A single non-polar (101 ¯ 0)-(1 × 1) nano-facet was found stable on the GaN(202 ¯ 1) surface, but unstable on the GaN(202 ¯ 1 ¯ ) surface. A single (101 ¯ 1) nano-facet was found unstable. Semipolar GaN surfaces with (202 ¯ 1) and (202 ¯ 1 ¯ ) polarity can be stabilized with a Ga overlayer at Ga-rich experimental conditions.

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

    International Nuclear Information System (INIS)

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


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

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

    Energy Technology Data Exchange (ETDEWEB)

    Fadin, V. V., E-mail: [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); Aleutdinova, M. I., E-mail: [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: [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: [National Research St. Petersburg State Polytechnical University, St. Petersburg, 195251 (Russian Federation)


    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.

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

    Baum, Yuval; Stern, Ady


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

  14. Adhesion of oxide layer to metal-doped aluminum hydride surface: Density functional calculations (United States)

    Takezawa, Tomoki; Itoi, Junichi; Kannan, Takashi


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

  15. Modeling butadiene adsorption on oxidized graphene surface using density functional theory (United States)

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


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

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

    DEFF Research Database (Denmark)

    Zhdanov, Michael; Cai, Hongzhu


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

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

    International Nuclear Information System (INIS)

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


    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

  18. 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.


    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)

  19. CO2 adsorption on the copper surfaces: van der Waals density functional and TPD studies (United States)

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


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

  20. Nanodrop on a smooth solid surface with hidden roughness. Density functional theory considerations (United States)

    Berim, Gersh O.; Ruckenstein, Eli


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

  1. Water adsorption on TiO2 surfaces probed by soft X-ray spectroscopies: bulk materials vs. isolated nanoparticles (United States)

    Benkoula, Safia; Sublemontier, Olivier; Patanen, Minna; Nicolas, Christophe; Sirotti, Fausto; Naitabdi, Ahmed; Gaie-Levrel, François; Antonsson, Egill; Aureau, Damien; Ouf, François-Xavier; Wada, Shin-Ichi; Etcheberry, Arnaud; Ueda, Kiyoshi; Miron, Catalin


    We describe an experimental method to probe the adsorption of water at the surface of isolated, substrate-free TiO2 nanoparticles (NPs) based on soft X-ray spectroscopy in the gas phase using synchrotron radiation. To understand the interfacial properties between water and TiO2 surface, a water shell was adsorbed at the surface of TiO2 NPs. We used two different ways to control the hydration level of the NPs: in the first scheme, initially solvated NPs were dried and in the second one, dry NPs generated thanks to a commercial aerosol generator were exposed to water vapor. XPS was used to identify the signature of the water layer shell on the surface of the free TiO2 NPs and made it possible to follow the evolution of their hydration state. The results obtained allow the establishment of a qualitative determination of isolated NPs’ surface states, as well as to unravel water adsorption mechanisms. This method appears to be a unique approach to investigate the interface between an isolated nano-object and a solvent over-layer, paving the way towards new investigation methods in heterogeneous catalysis on nanomaterials. PMID:26462615

  2. 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


    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.

  3. 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


    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.

  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: [Rochester Institute of Technology, 54 Lomb Memorial Drive, Rochester, NY 14623 (United States)


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


    Capil, Tyler George


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

  6. Improving energy conversion efficiency for triboelectric nanogenerator with capacitor structure by maximizing surface charge density. (United States)

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


    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.

  7. Advances in electric field and atomic surface derived properties from experimental electron densities. (United States)

    Bouhmaida, Nouzha; Ghermani, Nour Eddine


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

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

    NARCIS (Netherlands)

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


    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

  9. Optically abrupt localized surface plasmon resonances in si nanowires by mitigation of carrier density gradients. (United States)

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


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

  10. Density, Viscosity and Surface Tension of Binary Mixtures of 1-Butyl-1-Methylpyrrolidinium Tricyanomethanide with Benzothiophene. (United States)

    Domańska, Urszula; Królikowska, Marta; Walczak, Klaudia


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

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  12. Metals on graphene and carbon nanotube surfaces: From mobile atoms to atomtronics to bulk metals to clusters and catalysts

    KAUST Repository

    Sarkar, Santanu C.


    In this Perspective, we present an overview of recent fundamental studies on the nature of the interaction between individual metal atoms and metal clusters and the conjugated surfaces of graphene and carbon nanotube with a particular focus on the electronic structure and chemical bonding at the metal-graphene interface. We discuss the relevance of organometallic complexes of graphitic materials to the development of a fundamental understanding of these interactions and their application in atomtronics as atomic interconnects, high mobility organometallic transistor devices, high-frequency electronic devices, organometallic catalysis (hydrogen fuel generation by photocatalytic water splitting, fuel cells, hydrogenation), spintronics, memory devices, and the next generation energy devices. We touch on chemical vapor deposition (CVD) graphene grown on metals, the reactivity of its surface, and its use as a template for asymmetric graphene functionalization chemistry (ultrathin Janus discs). We highlight some of the latest advances in understanding the nature of interactions between metals and graphene surfaces from the standpoint of metal overlayers deposited on graphene and SWNT thin films. Finally, we comment on the major challenges facing the field and the opportunities for technological applications. © 2013 American Chemical Society.

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

    Directory of Open Access Journals (Sweden)

    Prabowo Wahyu Aji Eko


    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.

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

    International Nuclear Information System (INIS)

    Tachikawa, Hiroto


    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Tachikawa, Hiroto, E-mail:


    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.

  16. Density functional theory formulation for fluid adsorption on correlated random surfaces (United States)

    Aslyamov, Timur; Khlyupin, Aleksey


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

  17. Catalytic water dissociation by greigite Fe3S4 surfaces: density functional theory study (United States)

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


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

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

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


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

  19. The effect of inter-granular constraints on the response of polycrystalline piezoelectric ceramics at the surface and in the bulk

    DEFF Research Database (Denmark)

    Hossain, Mohammad J.; Wang, Zhiyang; Khansur, Neamul H.


    The electro-mechanical coupling mechanisms in polycrystalline ferroelectric materials, including a soft PbZrxTi1−xO3 (PZT) and lead-free 0.9375(Bi1/2Na1/2)TiO3-0.0625BaTiO3 (BNT-6.25BT), have been studied using a surface sensitive low-energy (12.4 keV) and bulk sensitive high-energy (73 ke...... methods demonstrates that the intergranular constraints have a significant influence on the electric-field-induced electro-mechanical responses in polycrystalline ferroelectrics. These results have implications for the design of higher performance polycrystalline piezoelectrics....

  20. Biogeochemistry of bulk organic matter and biogenic elements in surface sediments of the Yangtze River Estuary and adjacent sea

    International Nuclear Information System (INIS)

    Yang, Bin; Cao, Lu; Liu, Su-Mei; Zhang, Guo-Sen


    Highlights: • Biogenic elements cycling in the YRE and adjacent sea surface sediments was discussed. • Factors influencing the biogenic elements distributions were examined. • Potential bioavailability of N and P was determined. • Burial fluxes of TOC, BSi, TN and TP were estimated. • Potential nutrient limitation factors were assessed. - Abstract: This study investigated the distribution and roles of total organic carbon (TOC), biogenic silicon (BSi), various forms of nitrogen (N) and phosphorus (P), and the stable carbon isotope (δ 13 C) in surface sediments of the Yangtze River Estuary (YRE) and adjacent sea. Terrestrial input accounted for 12–63% of total organic matter in the study area. The distribution of biogenic elements was affected by the Changjiang Diluted Water, the Jiangsu Coastal Current, human activities, marine biological processes, and the sediment grain size. Potentially bioavailable N and P accounted for an average 79.6% of the total N (TN) and 31.8% of the total P (TP), respectively. The burial fluxes for TOC, BSi, TN and TP were 39.74–2194.32, 17.34–517.48, 5.02–188.85 and 3.10–62.72 μmol cm −2 yr −1 , respectively. The molar ratios of total N/P (1.2–5.0), Si/P (5.0–14.8) and Fe/P (21–61) indicated that much of the P was sequestered in sediments

  1. Self-consistent Green’s-function technique for bulk and surface impurity calculations: Surface core-level shifts by complete screening

    DEFF Research Database (Denmark)

    Aldén, M.; Abrikosov, I. A.; Johansson, B.


    of the frozen-core and atomic-sphere approximation but, in addition, includes the dipole contribution to the intersphere potential. Within the concept of complete screening, we identify the surface core-level binding-energy shift with the surface segregation energy of a core-ionized atom and use the Green......'s-function impurity technique in a comprehensive study of the surface core-level shifts (SCLS) of the 4d and 5d transition metals. In those cases, where observed data refer to single crystals, we obtain good agreement with experiment, whereas the calculations typically underestimate the measured shift obtained from...... a polycrystalline surface. Comparison is made with independent theoretical data for the surface core-level eigenvalue shift, and the much debated role of the so-called initial-and final-state contributions to the SCLS is discussed....

  2. Surface and bulk 3D analysis of natural and processed ruby using electron probe micro analyzer and X-ray micro CT scan

    International Nuclear Information System (INIS)

    Sahoo, Rakesh K.; Singh, Saroj K.; Mishra, B.K.


    Highlights: • Firm linking between two advance techniques: Micro-CT and EPMA for mineral analysis. • Attempt to identify and differentiate the treated gem stone from natural counterpart. • 3D structural and surface elemental analysis of the natural gem stone. - Abstract: The change in surface compositional and bulk structural characteristics of the natural ruby stone, before and after heat treatment with lead oxide has been analyzed using two advance characterization techniques like: X-ray micro CT scan (μ-CT) and electron probe micro analyzer (EPMA). The analytical correlation between these two techniques in identification as well as in depth study of the ores and minerals before and after processing has been presented. Also, we describe the aesthetic enhancement of a low quality defective ruby stone by lead oxide filling and the sequential analysis of this ruby stone before and after treatment using these two advanced techniques to identify and to confirm the change in its aesthetic value. The cracks healing and pores filling by the metal oxide on the surface of the ruby have been analyzed using μ-CT and EPMA. Moreover, in this work we describe the advance characterization of the repaired gem stones especially ruby stones. This work will light up the path for in-depth understanding of diffusion mechanism and abstract information of impurity particles inside the minerals. Based on these observations, EPMA and micro CT are shown to be powerful tools for the identification as well as research in gem stones.

  3. Optimizing the surface density of polyethylene glycol chains by grafting from binary solvent mixtures (United States)

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


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

  4. Analytical performance of molecular beacons on surface immobilized gold nanoparticles of varying size and density. (United States)

    Uddayasankar, Uvaraj; Krull, Ulrich J


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

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

    Directory of Open Access Journals (Sweden)

    Dagmar Fichtner

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

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

    Directory of Open Access Journals (Sweden)

    V. G. Pozdnyakov


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

  7. Effects of working pressure and annealing on bulk density and nanopore structures in amorphous In-Ga-Zn-O thin-film transistors (United States)

    Ide, Keisuke; Kikuchi, Mitsuho; Ota, Masato; Sasase, Masato; Hiramatsu, Hidenori; Kumomi, Hideya; Hosono, Hideo; Kamiya, Toshio


    Microstructures of amorphous In-Ga-Zn-O (a-IGZO) thin films of different densities were analyzed. Device-quality a-IGZO films were deposited under optimum conditions, e.g., the total pressure P tot = 0.55 Pa produced high film densities of ˜6.1 g/cm3, while a very high P tot = 5.0 Pa produced low film densities of 5.5 g/cm3. Both films formed uniform high-density layers in the vicinity of the glass substrate, 10-20 nm in thickness depending on P tot, while their growth mode changed to a sparse columnar structure in thicker regions. X-ray reflectivity and in situ spectroscopic ellipsometry provided different results on densification by post deposition thermal annealing; i.e., the latter has a higher sensitivity. High-Z-contrast images obtained by high-angle annular dark-field scanning transmission electron microscopy were also useful for detecting nanometer-size non uniformity even in device-quality a-IGZO films.

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

    Directory of Open Access Journals (Sweden)

    Z Moser


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

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  10. Energy density and energy flow of surface waves in a strongly magnetized graphene (United States)

    Moradi, Afshin


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

  11. Calculating the Maximum Density of the Surface Packing of Ions in Ionic Liquids (United States)

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


    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.

  12. Direct observation of bulk and surface chemical morphologies of Ginkgo biloba leaves by Fourier transform mid- and near-infrared microspectroscopic imaging. (United States)

    Chen, Jianbo; Sun, Suqin; Zhou, Qun


    Fourier transform infrared microspectroscopy is a powerful tool to obtain knowledge about the spatial and/or temporal distributions of the chemical compositions of plants for better understanding of their biological properties. However, the chemical morphologies of plant leaves in the plane of the blade are barely studied, because sections in this plane for mid-infrared transmission measurements are difficult to obtain. Besides, native compositions may be changed by chemical reagents used when plant samples are microtomed. To improve methods for direct infrared microspectroscopic imaging of plant leaves in the plane of the blade, the bulk and surface chemical morphologies of nonmicrotomed Ginkgo biloba leaves were characterized by near-infrared transmission and mid-infrared attenuated total reflection microspectroscopic imaging. A new self-modeling curve resolution procedure was proposed to extract the spectral and concentration information of pure compounds. Primary and secondary metabolites of secretory cavities, veins, and mesophylls of Ginkgo biloba leaf blades were analyzed, and the distributions of cuticle, protein, calcium oxalate, cellulose, and ginkgolic acids on the adaxial surface were determined. By the integration of multiple infrared microspectroscopic imaging and chemometrics methods, it is possible to analyze nonmicrotomed leaves and other plant samples directly to understand their native chemical morphologies in detail.

  13. Reducing bacteria and macrophage density on nanophase hydroxyapatite coated onto titanium surfaces without releasing pharmaceutical agents (United States)

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


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

  14. Adsorption of atomic nitrogen and oxygen on [Formula: see text] surface: a density functional theory study. (United States)

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


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

  15. Superhydrophilic-Superhydrophobic Patterned Surfaces as High-Density Cell Microarrays: Optimization of Reverse Transfection. (United States)

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


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

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

    International Nuclear Information System (INIS)

    Rekik, Najeh


    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

  17. Nanopatterned Bulk Metallic Glass Biosensors. (United States)

    Kinser, Emily R; Padmanabhan, Jagannath; Yu, Roy; Corona, Sydney L; Li, Jinyang; Vaddiraju, Sagar; Legassey, Allen; Loye, Ayomiposi; Balestrini, Jenna; Solly, Dawson A; Schroers, Jan; Taylor, André D; Papadimitrakopoulos, Fotios; Herzog, Raimund I; Kyriakides, Themis R


    Nanopatterning as a surface area enhancement method has the potential to increase signal and sensitivity of biosensors. Platinum-based bulk metallic glass (Pt-BMG) is a biocompatible material with electrical properties conducive for biosensor electrode applications, which can be processed in air at comparably low temperatures to produce nonrandom topography at the nanoscale. Work presented here employs nanopatterned Pt-BMG electrodes functionalized with glucose oxidase enzyme to explore the impact of nonrandom and highly reproducible nanoscale surface area enhancement on glucose biosensor performance. Electrochemical measurements including cyclic voltammetry (CV) and amperometric voltammetry (AV) were completed to compare the performance of 200 nm Pt-BMG electrodes vs Flat Pt-BMG control electrodes. Glucose dosing response was studied in a range of 2 mM to 10 mM. Effective current density dynamic range for the 200 nm Pt-BMG was 10-12 times greater than that of the Flat BMG control. Nanopatterned electrode sensitivity was measured to be 3.28 μA/cm 2 /mM, which was also an order of magnitude greater than the flat electrode. These results suggest that nonrandom nanotopography is a scalable and customizable engineering tool which can be integrated with Pt-BMGs to produce biocompatible biosensors with enhanced signal and sensitivity.

  18. Evaluation of surface charge density and surface potential by electrophoretic mobility for solid lipid nanoparticles and human brain-microvascular endothelial cells. (United States)

    Kuo, Yung-Chih; Chen, I-Chun


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

  19. Molecular-scale model for the mass density of electrolyte solutions bound by clay surfaces: application to bentonites. (United States)

    Gonçalvès, J; Rousseau-Gueutin, P


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

  20. Fe-doped CeO2 solid solutions: Substituting-site doping versus interstitial-site doping, bulk doping versus surface doping (United States)

    Bao, Huizhi; Qian, Kun; Fang, Jun; Huang, Weixin


    Doping CeO2 cubic fluorite with transitional metal ions can effectively improve its redox behavior, oxygen storage capacity and catalytic performance, but the relevant fundamental understanding of the promotion effect is still insufficient due to the difficulty on determining the distribution of dopant. We herein demonstrate an effective approach to determine this dopant distribution by combining X-ray absorption spectroscopy and selective chemisorption. Cubic CexFe1-xO2 fluorite solid solutions (x ≥ 0.70) were prepared by co-precipitation method. With the increasing of Fe molar ratio in CexFe1-xO2, Fe3+ initially substitutes Ce4+ and/or occupy intersitial sites with x ≥ 0.80, and then transfers to form sub-Fe2O3 structure in fluorite lattice as more Fe3+ are present; meanwhile, the Fe3+ doping initially occurs only in the bulk with x ≥ 0.96 and then extends to the surface with 0.87 ≤ x fluorite solid solutions at the molecular level that are of great importance for the fundamental understanding of their properties.

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  2. Design of a New Sensor for Determination of the Effects of Tractor Field Usage in Southern Spain: Soil Sinkage and Alterations in the Cone Index and Dry Bulk Density

    Directory of Open Access Journals (Sweden)

    Diego L. Valera


    Full Text Available Variations in sinkage and cone index are of crucial importance when planning fieldwork, and for determining the trafficability of farm machinery. Many studies have highlighted the link between higher values of these parameters and dramatic decreases in crop yield. Variations in the dry bulk density and cone index of clayey soil in Southern Spain were measured following each of five successive passes over the same land with the three types of tractor most widely used in the area (tracked, two-wheel drive and four-wheel drive. In addition, sinkage (rut depth of the running gear was measured using a laser microrelief profile meter. This device, which integrates three sensors, was specifically designed for these experiments, as was an electrical penetrometer to determine the cone index, and both instruments proved reliable and accurate in the field. The main goal of this study was to design, manufacture and test these new devices. The first pass caused most soil alteration when compared to successive passes for all types of tractor tested and soil conditions prevailing during the tests. (Heavier four-wheel drive tractors were found to cause greater soil damage (sinkage, cone index and dry bulk density than two-wheel drive and track tractors. There was no statistically significant difference between the two latter types. The greatest alterations were recorded in the top 10 cm of the soil. The results show that soil compaction should be avoided as much as possible. This can be achieved by ensuring that tractors always travel along the same tracks, especially in the wet season. At present these aspects are not considered by farmers in this area.

  3. Dynamics of two-phase interfaces and surface tensions: A density-functional theory perspective (United States)

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


    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.

  4. 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

  5. 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: [NFCRS, Nuclear Science and Technology Research Institute, Tehran (Iran, Islamic Republic of); Shariaty-Niassar, Mojtaba, E-mail: [Transport Phenomena & Nanotechnology Lab., School of Chemical Engineering, College of Engineering, University of Tehran (Iran, Islamic Republic of)


    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.


    International Nuclear Information System (INIS)

    Vasyunin, A. I.; Herbst, Eric


    The observed gas-phase molecular inventory of hot cores is believed to be significantly impacted by the products of chemistry in interstellar ices. In this study, we report the construction of a full macroscopic Monte Carlo model of both the gas-phase chemistry and the chemistry occurring in the icy mantles of interstellar grains. Our model treats icy grain mantles in a layer-by-layer manner, which incorporates laboratory data on ice desorption correctly. The ice treatment includes a distinction between a reactive ice surface and an inert bulk. The treatment also distinguishes between zeroth- and first-order desorption, and includes the entrapment of volatile species in more refractory ice mantles. We apply the model to the investigation of the chemistry in hot cores, in which a thick ice mantle built up during the previous cold phase of protostellar evolution undergoes surface reactions and is eventually evaporated. For the first time, the impact of a detailed multilayer approach to grain mantle formation on the warm-up chemistry is explored. The use of a multilayer ice structure has a mixed impact on the abundances of organic species formed during the warm-up phase. For example, the abundance of gaseous HCOOCH 3 is lower in the multilayer model than in previous grain models that do not distinguish between layers (so-called two phase models). Other gaseous organic species formed in the warm-up phase are affected slightly. Finally, we find that the entrapment of volatile species in water ice can explain the two-jump behavior of H 2 CO previously found in observations of protostars.

  7. High-transport current density up to 30 T in bulk YBa2Cu3O7 and the critical angle effect

    International Nuclear Information System (INIS)

    Ekin, J.W.; Salama, K.; Selvamanickam, V.


    Measurements of the dc transport critical current of oriented-grained YBa 2 Cu 3 O 7 have been made using high quality Ag contacts and a high-current sample mount. The critical- current density J c at 77 K for mutually perpendicular current and magnetic field B in the a,b plane is 8 kA/cm 2 at 8 T, decreasing gradually to 3.7 kA/cm 2 at 20 T, and remaining over 1 kA/cm 2 out to 30 T. High magnetic field measurements of J c as a function of the angle θ of B with respect to the c axis are also reported. In contrast to earlier results at lower fields ( c vs θ curve with a head-and-shoulders shape, consisting of a sharp peak (''head'') 2 planes, and a wide (30 degree at 9 T, for example) shoulder region on either side of B perpendicular c, where the transport J c remains high and constant. Beyond the shoulder region, however, the transport J c decreases sharply, giving rise to the concept of a critical field angle for application design, defined by the minima in d 2 J c /dθ 2 at the edge of the shoulders

  8. Predicting Ligand Binding Sites on Protein Surfaces by 3-Dimensional Probability Density Distributions of Interacting Atoms (United States)

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


    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

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

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


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

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

    International Nuclear Information System (INIS)

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


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

  11. Magnetic and optical properties of Al-doped anatase TiO2 (101) surface from density functional theory

    International Nuclear Information System (INIS)

    Yu, Dandan; Zhou, Wei; Liu, Yanyu; Wu, Ping


    The effects of Al-doping on the magnetic and optical properties of anatase TiO 2 (101) surface have been investigated with LDA+U calculations. The incorporation of Al atom induces a total magnetic moment of 1.00 μ B , which mainly originates from the hole in 2p orbital of the oxygen atom. The room-temperature ferromagnetism (RTFM) of doping on the surface is more stabilized than that of doping in bulk by the hole-mediated double exchange between the nearest neighbor O atoms. Besides, it is shown that the excess electron associated with the oxygen vacancy can be captured by the nearest Ti ion, which reduces the Ti 4+ –Ti 3+ with a spin magnetic moment of 1.00 μ B . The existence of oxygen vacancy changes the magnetic mechanism from hole-mediated to electron-mediated. Additionally, the impurity states introduced by Al doping are conducive to enhancing the visible light absorption. - Highlights: • Magnetic and optical properties of Al-doped TiO 2 (101) surface were investigated. • The ferromagnetism is driven by the hole-mediated double exchange between O atoms. • The room-temperature ferromagnetism of doped surface is more stabilized than bulk. • The existence of oxygen vacancy will change the magnetic mechanism. • The incorporation of Al can lead to the red shift of absorption edge.

  12. 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.


    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

  13. Effective bulk and surface temperatures of the catalyst bed of FT-IR cells used for in situ and operando studies. (United States)

    Li, Haoguang; Rivallan, Mickael; Thibault-Starzyk, Frederic; Travert, Arnaud; Meunier, Frederic C


    The temperature prevailing in the catalyst bed of three different IR spectroscopic reaction cells was assessed by means of thermocouples, an optical pyrometer and reaction rate measurements. One of the cells was a custom-made transmission FT-IR cell for use with thin wafers and the two others were commercial Harrick and Spectra-Tech diffuse reflectance FT-IR (DRIFTS) cells used for the analysis of powdered samples. The rate of CO methanation measured over a 16 wt% Ni/alumina catalyst was used as a means to derive the effective temperature prevailing in the IR cells from that existing in a traditional (non-spectroscopic) reactor having a well-controlled temperature. The sample bed of these three IR cells exhibited a significantly lower temperature than that of the corresponding measure thermocouple, which was yet located in or close to the sample bed. The comparison of Arrhenius plots enabled us to determine a temperature correction valid over a large temperature range. The use of an optical pyrometer was assessed with a view to determining the temperature of the surface of the powdered beds and that at the centre of the wafer. The optical pyrometer proved useful in the case of the catalyst powder, which behaved as a black non-reflecting body. In contrast, the temperature reading was inaccurate in the case of the pressed wafer, probably due to the shiny surface and minute thickness of the wafer, which led to a significant portion of the IR radiation of the surroundings being reflected by and transmitted through the wafer. The optical pyrometer data showed that the temperature of the surface of the powdered beds was significantly lower than that of the bulk of the bed, and that the total flow rate and composition did not affect this value. This work emphasises that the effective bed temperature in spectroscopic cells can be significantly different from that given by measure thermocouples, even when located in the vicinity of the sample, but that the calibration

  14. Surface Modifier-Free Organic-Inorganic Hybridization to Produce Optically Transparent and Highly Refractive Bulk Materials Composed of Epoxy Resins and ZrO2 Nanoparticles. (United States)

    Enomoto, Kazushi; Kikuchi, Moriya; Narumi, Atsushi; Kawaguchi, Seigou


    Surface modifier-free hybridization of ZrO 2 nanoparticles (NPs) with epoxy-based polymers is demonstrated for the first time to afford highly transparent and refractive bulk materials. This is achieved by a unique and versatile hybridization via the one-pot direct phase transfer of ZrO 2 NPs from water to epoxy monomers without any aggregation followed by curing with anhydride. Three types of representative epoxy monomers, bisphenol A glycidyl ether (BADGE), 3,4-epoxycyclohexylmethyl-3',4'-epoxycyclohexane carboxylate (CEL), and 1,3,5-tris(3-(oxiran-2-yl)propyl)-1,3,5-triazinane-2,4,6-trione (TEPIC) are used to produce transparent viscous dispersions. The resulting ZrO 2 NPs are thoroughly characterized using dynamic light scattering (DLS), transmission electron microscopy (TEM), FT-IR, and solid state 13 C CP/MAS NMR measurements. The results from DLS and TEM analyses indicate nanodispersion of ZrO 2 into epoxy monomers as a continuous medium. A surface modification mechanism and the binding fashion during phase transfer are proposed based on the FT-IR and solid state 13 C CP/MAS NMR measurements. Epoxy-based hybrid materials with a high transparency and refractive index are successfully fabricated by heat curing or polymerizing a mixture of monomers containing epoxy-functionalized ZrO 2 NPs and methylhexahydrophthalic anhydride (MHHPA) in the presence of a phosphoric catalyst (PX). The TEM and small-angle X-ray scattering measurements of the hybrids show a nanodispersion of ZrO 2 in the epoxy networks. The refractive index at 594 nm ( n 594 ) increases up to 1.765 for BADGE-based hybrids, 1.667 for CEL-based hybrids, and 1.693 for TEPIC-based hybrids. Their refractive indices and Abbe's numbers are quantitatively described by the Lorentz-Lorenz effective medium expansion theory. Their transmissivity is also reasonably explained using Fresnel refraction, Rayleigh scattering, and the Lambert-Beer theories. This surface modifier-free hybridization provides a

  15. The role of surface charge density in cationic liposome-promoted dendritic cell maturation and vaccine-induced immune responses (United States)

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


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

  16. Impacts of mangrove density on surface sediment accretion, belowground biomass and biogeochemistry in Puttalam Lagoon, Sri Lanka (United States)

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


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

  17. 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.


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

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

    International Nuclear Information System (INIS)

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


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

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

    Directory of Open Access Journals (Sweden)

    Xiaogang eHu


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

  20. Surface and bulk modifications of 1.5 mole % Sr/La{sub 2}O{sub 3} catalyst with different Co, Ni, and Cu amounts

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez Cortes, Sergio; Fontal, Bernardo [Universidad de los Andes, Merida (Venezuela); Moronta, Delfin [Universidad Central de Venezuela, Caracas (Venezuela)


    The effects of Co, Ni and Cu oxide content on the surface and bulk of the 1.5 mole % Sr/La{sub 2}O{sub 3} catalysts were studied. Series of M/Sr-La catalysts (MCo, Ni, Cu) were prepared by successive immersion impregnation. The solids were characterized by X-ray diffraction (XRD), infrared spectroscopy (FTIR), temperature-programmed reduction (TPR), electron paramagnetic resonance (EPR), specific surface area measurements (BET) and thermogravimetric analysis (TGA). The Sr/La{sub 2}O{sub 3} modified with different Co, Ni, and Cu loading shows a strong metal oxide interaction with La{sub 2}O{sub 3}. This probably begin over anionic vacancies or structure defects favoring LaSrMO{sub x} solid solution formation with island-like structures according to a Volmer-Weber growth. It is proposed that the growth mode of La-Co, La-Ni and La-Cu stoichiometric phases occur from solid solutions. The formation of only a La-M single phase, probably non-stoichiometric, increases the material porosity while different phases favor the agglomeration or sintering of the particles. [Spanish] En este trabajo se estudia el efecto de la cantidad de cobalto, niquel y cobre sobre las estructuras superficial y masica del sistema 1.5% molar Sr/La{sub 2}O{sub 3}. Los catalizadores M/Sr-La (M = Co, Ni, Cu) fueron preparados por el metodo de impregnacion con exceso de solucion. Los solidos se caracterizaron por difraccion de rayos-X, espectroscopia infrarroja con transformada de Fourier, reduccion a temperatura programada, resonancia paramagnetica del electron, medidas del area superficial especifica por el metodo de BET y analisis termogravimetrico. El catalizador Sr/La{sub 2}O{sub 3} modificado con diferentes cantidades de Co, Ni y Cu muestra una interaccion fuerte con el oxido del metal de transicion, probablemente sobre las vacancias anionicas o defectos estructurales que favorecen la formacion de la solucion solida LaSrMox en forma de isla, segun el mecanismo de crecimiento de fase de Volmer

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

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


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

  2. 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


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

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

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


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

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

    Directory of Open Access Journals (Sweden)

    Justin W. Ntalikwa


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

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

    Directory of Open Access Journals (Sweden)

    Adrian Bingham


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

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

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


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

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

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


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

  8. Modeling the Electric Potential and Surface Charge Density Near Charged Thunderclouds (United States)

    Neel, Matthew Stephen


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

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

    International Nuclear Information System (INIS)

    Moussounda, P.S.


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

  10. Laser-induced damage of materials in bulk, thin-film, and liquid forms

    International Nuclear Information System (INIS)

    Natoli, Jean-Yves; Gallais, Laurent; Akhouayri, Hassan; Amra, Claude


    Accurate threshold curves of laser-induced damage (7-ns single shot at 1.064 μm) are measured in bulk and at the surfaces of optical components such as substrates, thin films, multilayers, and liquids. The shapes and the slopes of the curves are related to the spot size and to the densities of the nanodefects that are responsible for damage. First, these densities are reported for bulk substrates. In surfaces and films the recorded extrinsic and intrinsic threshold curves permit the discrimination of the effects of microdefects and nanodefects. In all cases the density of nanocenters is extracted by means of a phenomenological approach. Then we test liquids and mixtures of liquids with controlled defect densities. The results emphasize the agreement between measurement and prediction and demonstrate the validity of the presence of different kinds of nanocenter as the precursors of laser damage

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  12. Microwave modification of surface hydroxyl density for g-C3N4 with enhanced photocatalytic activity (United States)

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


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

  13. Potential energy surface of the reaction of imidazole with peroxynitrite: Density functional theory study (United States)

    Gogonea, Valentin

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

  14. Evolution effects of the copper surface morphology on the nucleation density and growth of graphene domains at different growth pressures (United States)

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


    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.

  15. 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:


    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.

  16. Perovskite oxides: Oxygen electrocatalysis and bulk structure (United States)

    Carbonio, R. E.; Fierro, C.; Tryk, D.; Scherson, D.; Yeager, Ernest


    Perovskite type oxides were considered for use as oxygen reduction and generation electrocatalysts in alkaline electrolytes. Perovskite stability and electrocatalytic activity are studied along with possible relationships of the latter with the bulk solid state properties. A series of compounds of the type LaFe(x)Ni1(-x)O3 was used as a model system to gain information on the possible relationships between surface catalytic activity and bulk structure. Hydrogen peroxide decomposition rate constants were measured for these compounds. Ex situ Mossbauer effect spectroscopy (MES), and magnetic susceptibility measurements were used to study the solid state properties. X ray photoelectron spectroscopy (XPS) was used to examine the surface. MES has indicated the presence of a paramagnetic to magnetically ordered phase transition for values of x between 0.4 and 0.5. A correlation was found between the values of the MES isomer shift and the catalytic activity for peroxide decomposition. Thus, the catalytic activity can be correlated to the d-electron density for the transition metal cations.

  17. Perovskite oxides: Oxygen electrocatalysis and bulk structure (United States)

    Carbonio, R. E.; Fierro, C.; Tryk, D.; Scherson, D.; Yeager, Ernest


    Perovskite type oxides were considered for use as oxygen reduction and generation electrocatalysts in alkaline electrolytes. Perovskite stability and electrocatalytic activity are studied along with possible relationships of the latter with the bulk solid state properties. A series of compounds of the type LaFe(x)Ni1(-x)O3 was used as a model system to gain information on the possible relationships between surface catalytic activity and bulk structure. Hydrogen peroxide decomposition rate constants were measured for these compounds. Ex situ Mossbauer effect spectroscopy (MES), and magnetic susceptibility measurements were used to study the solid state properties. X ray photoelectron spectroscopy (XPS) was used to examine the surface. MES has indicated the presence of a paramagnetic to magnetically ordered phase transition for values of x between 0.4 and 0.5. A correlation was found between the values of the MES isomer shift and the catalytic activity for peroxide decomposition. Thus, the catalytic activity can be correlated to the d-electron density for the transition metal cations.

  18. 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


    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 ...

  19. Effects of post heat-treatment on surface characteristics and adhesive bonding performance of medium density fiberboard (United States)

    Nadir Ayrilimis; Jerrold E. Winandy


    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...

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

    International Nuclear Information System (INIS)

    Kuijken, K.; Gilmore, G.


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